# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_fm-01-314
_database_code_depnum_ccdc_archive 'CCDC 2403858'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;

#--------------------------------------------------
#           COMPOUND 3
#--------------------------------------------------


_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            'C75 H64 N2 O0.14'
_chemical_formula_weight         995.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 '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                   10.6507(3)
_cell_length_b                   13.2966(4)
_cell_length_c                   20.0613(4)
_cell_angle_alpha                76.589(2)
_cell_angle_beta                 80.628(2)
_cell_angle_gamma                85.538(2)
_cell_volume                     2724.31(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    10063
_cell_measurement_theta_min      2.2910
_cell_measurement_theta_max      69.8550




_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1058
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.527
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.984

_exptl_absorpt_correction_T_min  0.56800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.65a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 365.1 90.9 ?

_smtbx_masks_special_details     'approx 1 benzene per molecule'




_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microsource tube'
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55429
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.290
_diffrn_reflns_theta_max         70.123
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10332
_reflns_number_gt                5633
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro


_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WinGX'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1293P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10332
_refine_ls_number_parameters     646
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2382
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5777(2) 0.6901(2) 0.31215(13) 0.0350(6) Uani 1 1 d . . . . .
N2 N 0.5934(2) 0.5643(2) 0.24690(13) 0.0337(6) Uani 1 1 d . . . . .
C1 C 0.5025(3) 0.6361(2) 0.27784(16) 0.0348(7) Uani 1 1 d . . . . .
H1A H 0.462449 0.685622 0.241580 0.042 Uiso 1 1 calc R U . A 1
H1B H 0.434784 0.597607 0.311722 0.042 Uiso 0.865(8) 1 calc R U P B 1
C2 C 0.7124(3) 0.6666(2) 0.29360(17) 0.0355(7) Uani 1 1 d . . . . .
H2A H 0.760238 0.666280 0.332020 0.043 Uiso 1 1 calc R U . . .
H2B H 0.749844 0.716289 0.251558 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7100(3) 0.5581(2) 0.28016(16) 0.0349(7) Uani 1 1 d . . . . .
H3 H 0.702701 0.504532 0.324585 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8224(3) 0.5302(2) 0.22727(16) 0.0356(7) Uani 1 1 d . . . . .
C5 C 0.7716(3) 0.5778(2) 0.15981(15) 0.0338(7) Uani 1 1 d . . . . .
C6 C 0.6376(3) 0.5892(2) 0.17457(16) 0.0336(7) Uani 1 1 d . . . . .
C7 C 0.5641(3) 0.6097(2) 0.12035(16) 0.0372(7) Uani 1 1 d . . . . .
C8 C 0.6300(3) 0.6319(2) 0.05291(17) 0.0387(7) Uani 1 1 d . . . . .
H8 H 0.582042 0.651219 0.015599 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7631(3) 0.6272(2) 0.03726(16) 0.0382(7) Uani 1 1 d . . . . .
C10 C 0.8325(3) 0.5946(2) 0.09268(16) 0.0377(7) Uani 1 1 d . . . . .
H10 H 0.922360 0.584057 0.083702 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8301(3) 0.6515(3) -0.03537(16) 0.0426(8) Uani 1 1 d . . . . .
H11A H 0.887970 0.707734 -0.041163 0.064 Uiso 1 1 calc R U . . .
H11B H 0.767366 0.672934 -0.067231 0.064 Uiso 1 1 calc R U . . .
H11C H 0.878937 0.589923 -0.045553 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4220(3) 0.5875(3) 0.13472(17) 0.0398(8) Uani 1 1 d . . . . .
H12 H 0.385815 0.612294 0.177569 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4068(3) 0.4704(3) 0.15213(16) 0.0391(8) Uani 1 1 d . . . . .
C14 C 0.2989(3) 0.4282(3) 0.19448(17) 0.0437(8) Uani 1 1 d . . . . .
H14 H 0.234524 0.472617 0.212281 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2830(4) 0.3226(3) 0.21136(18) 0.0497(9) Uani 1 1 d . . . . .
H15 H 0.209133 0.295521 0.241488 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3737(4) 0.2555(3) 0.18488(19) 0.0498(9) Uani 1 1 d . . . . .
H16 H 0.362541 0.183024 0.196087 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4806(4) 0.2973(3) 0.1417(2) 0.0540(10) Uani 1 1 d . . . . .
H17 H 0.543373 0.253060 0.122503 0.065 Uiso 1 1 calc R U . . .
C18 C 0.4973(3) 0.4022(3) 0.1263(2) 0.0474(9) Uani 1 1 d . . . . .
H18 H 0.572518 0.428791 0.097257 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3476(3) 0.6469(3) 0.07728(17) 0.0380(7) Uani 1 1 d . . . . .
C20 C 0.2889(3) 0.5967(3) 0.03791(17) 0.0425(8) Uani 1 1 d . . . . .
H20 H 0.297931 0.523457 0.045166 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2173(4) 0.6513(3) -0.01185(19) 0.0493(9) Uani 1 1 d . . . . .
H21 H 0.178829 0.615531 -0.038604 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2021(3) 0.7580(3) -0.02241(19) 0.0498(9) Uani 1 1 d . . . . .
H22 H 0.152630 0.795945 -0.056017 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2607(3) 0.8091(3) 0.01722(19) 0.0468(9) Uani 1 1 d . . . . .
H23 H 0.251119 0.882285 0.010373 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3318(3) 0.7542(3) 0.06591(19) 0.0456(8) Uani 1 1 d . . . . .
H24 H 0.371005 0.790066 0.092322 0.055 Uiso 1 1 calc R U . . .
C25 C 0.8384(3) 0.4132(2) 0.23170(17) 0.0385(7) Uani 1 1 d . . . . .
C26 C 0.9509(3) 0.3712(3) 0.20151(17) 0.0413(8) Uani 1 1 d . . . . .
H26 H 1.018589 0.415259 0.179060 0.050 Uiso 1 1 calc R U . . .
C27 C 0.9659(4) 0.2665(3) 0.2037(2) 0.0515(9) Uani 1 1 d . . . . .
H27 H 1.043030 0.239389 0.182078 0.062 Uiso 1 1 calc R U . . .
C28 C 0.8706(4) 0.2014(3) 0.2366(3) 0.0679(13) Uani 1 1 d . . . . .
H28 H 0.882570 0.128923 0.240169 0.081 Uiso 1 1 calc R U . . .
C29 C 0.7566(4) 0.2425(3) 0.2647(3) 0.0780(16) Uani 1 1 d . . . . .
H29 H 0.688429 0.198184 0.285657 0.094 Uiso 1 1 calc R U . . .
C30 C 0.7405(4) 0.3466(3) 0.2628(2) 0.0587(11) Uani 1 1 d . . . . .
H30 H 0.661795 0.373415 0.282899 0.070 Uiso 1 1 calc R U . . .
C31 C 0.9442(3) 0.5744(2) 0.23916(16) 0.0360(7) Uani 1 1 d . . . . .
C32 C 0.9964(3) 0.6640(2) 0.19723(17) 0.0400(8) Uani 1 1 d . . . . .
H32 H 0.963743 0.695658 0.155672 0.048 Uiso 1 1 calc R U . . .
C33 C 1.0968(3) 0.7079(3) 0.21577(19) 0.0444(8) Uani 1 1 d . . . . .
H33 H 1.132448 0.769073 0.186624 0.053 Uiso 1 1 calc R U . . .
C34 C 1.1445(4) 0.6628(3) 0.2762(2) 0.0504(9) Uani 1 1 d . . . . .
H34 H 1.211619 0.693541 0.289286 0.060 Uiso 1 1 calc R U . . .
C35 C 1.0937(4) 0.5725(3) 0.31784(19) 0.0502(9) Uani 1 1 d . . . . .
H35 H 1.126649 0.540791 0.359296 0.060 Uiso 1 1 calc R U . . .
C36 C 0.9956(3) 0.5286(3) 0.29928(17) 0.0420(8) Uani 1 1 d . . . . .
H36 H 0.962434 0.466070 0.327833 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5424(3) 0.7901(2) 0.32642(16) 0.0365(7) Uani 1 1 d . . . . .
C38 C 0.5433(3) 0.8814(2) 0.27445(16) 0.0360(7) Uani 1 1 d . . . . .
C39 C 0.5167(3) 0.9760(2) 0.29419(17) 0.0384(7) Uani 1 1 d . . . . .
H39 H 0.515610 1.037600 0.259016 0.046 Uiso 1 1 calc R U . . .
C40 C 0.4920(3) 0.9835(3) 0.36251(18) 0.0428(8) Uani 1 1 d . . . . .
C41 C 0.4920(3) 0.8919(3) 0.41315(18) 0.0435(8) Uani 1 1 d . . . . .
H41 H 0.475817 0.895479 0.460554 0.052 Uiso 1 1 calc R U . . .
C42 C 0.5145(3) 0.7961(2) 0.39678(16) 0.0386(7) Uani 1 1 d . . . . .
C43 C 0.5070(3) 0.6972(3) 0.45398(17) 0.0450(8) Uani 1 1 d D . . . .
C44 C 0.3738(3) 0.6649(3) 0.48440(18) 0.0416(11) Uani 0.721(4) 1 d DG . P C 1
C45 C 0.3339(4) 0.5740(3) 0.47298(19) 0.0473(13) Uani 0.721(4) 1 d G . P C 1
H45 H 0.392177 0.531527 0.449350 0.057 Uiso 0.721(4) 1 calc R U P C 1
C46 C 0.2088(4) 0.5453(3) 0.4961(2) 0.0560(15) Uani 0.721(4) 1 d G . P C 1
H46 H 0.181564 0.483228 0.488321 0.067 Uiso 0.721(4) 1 calc R U P C 1
C47 C 0.1236(3) 0.6075(3) 0.5307(2) 0.0553(15) Uani 0.721(4) 1 d G . P C 1
H47 H 0.038096 0.587869 0.546519 0.066 Uiso 0.721(4) 1 calc R U P C 1
C48 C 0.1635(3) 0.6983(3) 0.5421(2) 0.0652(16) Uani 0.721(4) 1 d G . P C 1
H48 H 0.105239 0.740809 0.565745 0.078 Uiso 0.721(4) 1 calc R U P C 1
C49 C 0.2886(3) 0.7270(2) 0.5190(2) 0.0554(13) Uani 0.721(4) 1 d G . P C 1
H49 H 0.315852 0.789109 0.526774 0.066 Uiso 0.721(4) 1 calc R U P C 1
C50 C 0.5884(4) 0.7015(3) 0.50994(18) 0.0463(9) Uani 1 1 d . . . . .
C51 C 0.7101(4) 0.7393(3) 0.4900(2) 0.0556(10) Uani 1 1 d . . . . .
H51 H 0.738479 0.768331 0.442470 0.067 Uiso 1 1 calc R U . . .
C52 C 0.7906(5) 0.7354(4) 0.5384(2) 0.0689(12) Uani 1 1 d . . . . .
H52 H 0.872539 0.763478 0.523847 0.083 Uiso 1 1 calc R U . . .
C53 C 0.7532(5) 0.6915(3) 0.6069(2) 0.0705(13) Uani 1 1 d . . . . .
H53 H 0.809414 0.687643 0.639773 0.085 Uiso 1 1 calc R U . . .
C54 C 0.6345(5) 0.6533(3) 0.6276(2) 0.0707(13) Uani 1 1 d . . . . .
H54 H 0.608074 0.622874 0.675055 0.085 Uiso 1 1 calc R U . . .
C55 C 0.5516(5) 0.6585(3) 0.57981(19) 0.0602(11) Uani 1 1 d . . . . .
H55 H 0.468894 0.632290 0.595192 0.072 Uiso 1 1 calc R U . . .
C56 C 0.4675(4) 1.0870(3) 0.38230(19) 0.0529(10) Uani 1 1 d . . . . .
H56A H 0.543291 1.105297 0.398087 0.079 Uiso 1 1 calc R U . . .
H56B H 0.395037 1.082795 0.419683 0.079 Uiso 1 1 calc R U . . .
H56C H 0.448335 1.140004 0.341955 0.079 Uiso 1 1 calc R U . . .
C57 C 0.5669(3) 0.8804(2) 0.19744(16) 0.0368(7) Uani 1 1 d . . . . .
H57 H 0.555196 0.807619 0.194884 0.044 Uiso 1 1 calc R U . . .
C58 C 0.7009(3) 0.9057(2) 0.16117(16) 0.0370(7) Uani 1 1 d . . . . .
C59 C 0.7537(3) 0.8565(3) 0.10826(16) 0.0381(7) Uani 1 1 d . . . . .
H59 H 0.705183 0.808203 0.096168 0.046 Uiso 1 1 calc R U . . .
C60 C 0.8749(3) 0.8762(3) 0.07306(17) 0.0404(8) Uani 1 1 d . . . . .
H60 H 0.908669 0.841491 0.037261 0.048 Uiso 1 1 calc R U . . .
C61 C 0.9476(3) 0.9465(3) 0.08959(18) 0.0455(8) Uani 1 1 d . . . . .
H61 H 1.031400 0.959650 0.065690 0.055 Uiso 1 1 calc R U . . .
C62 C 0.8968(3) 0.9966(3) 0.14097(19) 0.0503(9) Uani 1 1 d . . . . .
H62 H 0.945636 1.045447 0.152255 0.060 Uiso 1 1 calc R U . . .
C63 C 0.7745(3) 0.9770(3) 0.17690(18) 0.0456(8) Uani 1 1 d . . . . .
H63 H 0.740957 1.012390 0.212375 0.055 Uiso 1 1 calc R U . . .
C64 C 0.4632(3) 0.9463(2) 0.16080(16) 0.0362(7) Uani 1 1 d . . . . .
C65 C 0.3364(3) 0.9327(3) 0.19002(19) 0.0436(8) Uani 1 1 d . . . . .
H65 H 0.316579 0.884212 0.232795 0.052 Uiso 1 1 calc R U . . .
C66 C 0.2385(4) 0.9879(3) 0.1585(2) 0.0504(9) Uani 1 1 d . . . . .
H66 H 0.152527 0.977366 0.179391 0.060 Uiso 1 1 calc R U . . .
C67 C 0.2667(4) 1.0588(3) 0.0961(2) 0.0527(10) Uani 1 1 d . . . . .
H67 H 0.199914 1.096974 0.073974 0.063 Uiso 1 1 calc R U . . .
C68 C 0.3907(4) 1.0737(3) 0.06660(19) 0.0502(9) Uani 1 1 d . . . . .
H68 H 0.409934 1.122803 0.024019 0.060 Uiso 1 1 calc R U . . .
C69 C 0.4889(4) 1.0177(3) 0.09838(18) 0.0455(8) Uani 1 1 d . . . . .
H69 H 0.574635 1.028399 0.077065 0.055 Uiso 1 1 calc R U . . .
C44A C 0.3581(6) 0.6778(9) 0.4722(6) 0.0416(11) Uani 0.279(4) 1 d DG . P C 2
C45A C 0.3358(10) 0.5744(8) 0.5025(6) 0.0473(13) Uani 0.279(4) 1 d G . P C 2
H45A H 0.405461 0.526122 0.510076 0.057 Uiso 0.279(4) 1 calc R U P C 2
C46A C 0.2117(12) 0.5416(7) 0.5216(6) 0.0560(15) Uani 0.279(4) 1 d G . P C 2
H46A H 0.196502 0.470908 0.542309 0.067 Uiso 0.279(4) 1 calc R U P C 2
C47A C 0.1098(8) 0.6122(9) 0.5105(7) 0.0553(15) Uani 0.279(4) 1 d G . P C 2
H47A H 0.024980 0.589796 0.523626 0.066 Uiso 0.279(4) 1 calc R U P C 2
C48A C 0.1321(7) 0.7156(8) 0.4803(6) 0.0652(16) Uani 0.279(4) 1 d G . P C 2
H48A H 0.062416 0.763899 0.472711 0.078 Uiso 0.279(4) 1 calc R U P C 2
C49A C 0.2562(8) 0.7484(6) 0.4611(6) 0.0554(13) Uani 0.279(4) 1 d G . P C 2
H49A H 0.271374 0.819116 0.440477 0.066 Uiso 0.279(4) 1 calc R U P C 2
O1 O 0.4063(16) 0.5816(13) 0.3280(9) 0.047(6) Uiso 0.135(8) 1 d . . P B 2
H1H H 0.373667 0.540454 0.310304 0.056 Uiso 0.135(8) 1 d R U P B 2
H43 H 0.550(3) 0.641(3) 0.4296(19) 0.051(10) Uiso 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
N1 C37 1.433(4) . ?
N1 C2 1.451(4) . ?
N1 C1 1.460(4) . ?
N2 C6 1.420(4) . ?
N2 C1 1.472(4) . ?
N2 C3 1.491(4) . ?
C1 O1 1.424(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.530(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.548(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.521(4) . ?
C4 C25 1.535(4) . ?
C4 C31 1.539(5) . ?
C5 C10 1.372(4) . ?
C5 C6 1.413(4) . ?
C6 C7 1.406(5) . ?
C7 C8 1.396(4) . ?
C7 C12 1.533(5) . ?
C8 C9 1.401(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(5) . ?
C9 C11 1.488(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.530(5) . ?
C12 C19 1.536(5) . ?
C12 H12 1.0000 . ?
C13 C14 1.386(5) . ?
C13 C18 1.392(5) . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.389(5) . ?
C19 C24 1.393(5) . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 C30 1.391(5) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.367(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 C36 1.396(5) . ?
C32 C33 1.397(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.404(4) . ?
C37 C42 1.414(4) . ?
C38 C39 1.399(4) . ?
C38 C57 1.527(4) . ?
C39 C40 1.378(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(5) . ?
C40 C56 1.510(5) . ?
C41 C42 1.382(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.529(4) . ?
C43 C44 1.504(4) . ?
C43 C50 1.539(5) . ?
C43 C44A 1.596(7) . ?
C43 H43 1.03(4) . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.389(5) . ?
C50 C51 1.390(5) . ?
C51 C52 1.386(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.370(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.364(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.517(4) . ?
C57 C64 1.531(5) . ?
C57 H57 1.0000 . ?
C58 C59 1.394(4) . ?
C58 C63 1.395(5) . ?
C59 C60 1.379(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.372(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.395(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.386(5) . ?
C64 C65 1.389(5) . ?
C65 C66 1.381(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.366(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.390(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9500 . ?
O1 H1H 0.8400 . ?

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
C37 N1 C2 117.2(2) . . ?
C37 N1 C1 124.0(3) . . ?
C2 N1 C1 110.1(2) . . ?
C6 N2 C1 119.5(3) . . ?
C6 N2 C3 104.9(2) . . ?
C1 N2 C3 106.2(2) . . ?
O1 C1 N1 109.2(8) . . ?
O1 C1 N2 111.2(7) . . ?
N1 C1 N2 105.4(2) . . ?
N1 C1 H1A 110.7 . . ?
N2 C1 H1A 110.7 . . ?
N1 C1 H1B 110.7 . . ?
N2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
N1 C2 C3 101.4(2) . . ?
N1 C2 H2A 111.5 . . ?
C3 C2 H2A 111.5 . . ?
N1 C2 H2B 111.5 . . ?
C3 C2 H2B 111.5 . . ?
H2A C2 H2B 109.3 . . ?
N2 C3 C2 102.8(2) . . ?
N2 C3 C4 106.2(2) . . ?
C2 C3 C4 114.7(3) . . ?
N2 C3 H3 110.9 . . ?
C2 C3 H3 110.9 . . ?
C4 C3 H3 110.9 . . ?
C5 C4 C25 106.6(3) . . ?
C5 C4 C31 117.2(3) . . ?
C25 C4 C31 111.6(3) . . ?
C5 C4 C3 100.2(2) . . ?
C25 C4 C3 112.3(2) . . ?
C31 C4 C3 108.5(2) . . ?
C10 C5 C6 120.9(3) . . ?
C10 C5 C4 130.1(3) . . ?
C6 C5 C4 108.3(2) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 N2 127.6(3) . . ?
C5 C6 N2 112.0(3) . . ?
C8 C7 C6 116.9(3) . . ?
C8 C7 C12 121.3(3) . . ?
C6 C7 C12 120.7(3) . . ?
C7 C8 C9 123.6(3) . . ?
C7 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C8 C9 C10 117.6(3) . . ?
C8 C9 C11 122.0(3) . . ?
C10 C9 C11 120.4(3) . . ?
C5 C10 C9 120.4(3) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
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 C7 109.2(3) . . ?
C13 C12 C19 113.9(3) . . ?
C7 C12 C19 113.5(3) . . ?
C13 C12 H12 106.6 . . ?
C7 C12 H12 106.6 . . ?
C19 C12 H12 106.6 . . ?
C14 C13 C18 117.1(3) . . ?
C14 C13 C12 120.1(3) . . ?
C18 C13 C12 122.7(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.1(3) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 121.7(3) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C20 C19 C24 118.0(3) . . ?
C20 C19 C12 122.1(3) . . ?
C24 C19 C12 119.8(3) . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.0(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C26 C25 C30 117.9(3) . . ?
C26 C25 C4 120.2(3) . . ?
C30 C25 C4 121.9(3) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 C4 123.0(3) . . ?
C36 C31 C4 118.1(3) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C38 C37 C42 119.4(3) . . ?
C38 C37 N1 123.1(3) . . ?
C42 C37 N1 117.3(3) . . ?
C39 C38 C37 118.6(3) . . ?
C39 C38 C57 119.1(3) . . ?
C37 C38 C57 122.3(3) . . ?
C40 C39 C38 122.8(3) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C39 C40 C41 117.5(3) . . ?
C39 C40 C56 121.6(3) . . ?
C41 C40 C56 120.8(3) . . ?
C42 C41 C40 122.3(3) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C37 119.4(3) . . ?
C41 C42 C43 120.5(3) . . ?
C37 C42 C43 120.1(3) . . ?
C44 C43 C42 114.5(3) . . ?
C44 C43 C50 112.4(3) . . ?
C42 C43 C50 111.8(3) . . ?
C42 C43 C44A 103.5(5) . . ?
C50 C43 C44A 122.0(5) . . ?
C44 C43 H43 107(2) . . ?
C42 C43 H43 104(2) . . ?
C50 C43 H43 106(2) . . ?
C44A C43 H43 108(2) . . ?
C45 C44 C49 120.0 . . ?
C45 C44 C43 118.4(3) . . ?
C49 C44 C43 121.5(3) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
C55 C50 C51 117.5(4) . . ?
C55 C50 C43 122.8(4) . . ?
C51 C50 C43 119.3(3) . . ?
C52 C51 C50 121.0(4) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C53 C52 C51 120.6(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 119.3(5) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 120.7(4) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C50 C55 C54 120.8(4) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C38 115.0(3) . . ?
C58 C57 C64 113.5(3) . . ?
C38 C57 C64 110.0(3) . . ?
C58 C57 H57 105.9 . . ?
C38 C57 H57 105.9 . . ?
C64 C57 H57 105.9 . . ?
C59 C58 C63 117.6(3) . . ?
C59 C58 C57 118.6(3) . . ?
C63 C58 C57 123.8(3) . . ?
C60 C59 C58 121.5(3) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 120.4(3) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 119.0(3) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C61 C62 C63 121.0(4) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C58 120.5(3) . . ?
C62 C63 H63 119.7 . . ?
C58 C63 H63 119.7 . . ?
C69 C64 C65 117.7(3) . . ?
C69 C64 C57 123.2(3) . . ?
C65 C64 C57 119.0(3) . . ?
C66 C65 C64 121.7(3) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C65 C66 C67 119.5(4) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C68 C67 C66 119.8(4) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C67 C68 C69 120.5(4) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C64 C69 C68 120.8(3) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C45A C44A C49A 120.0 . . ?
C45A C44A C43 111.2(7) . . ?
C49A C44A C43 128.8(7) . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C44A C49A H49A 120.0 . . ?
C1 O1 H1H 109.1 . . ?

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
C37 N1 C1 O1 -84.5(8) . . . . ?
C2 N1 C1 O1 129.0(8) . . . . ?
C37 N1 C1 N2 155.9(3) . . . . ?
C2 N1 C1 N2 9.4(3) . . . . ?
C6 N2 C1 O1 138.8(8) . . . . ?
C3 N2 C1 O1 -103.0(8) . . . . ?
C6 N2 C1 N1 -103.1(3) . . . . ?
C3 N2 C1 N1 15.2(3) . . . . ?
C37 N1 C2 C3 -178.0(3) . . . . ?
C1 N1 C2 C3 -29.0(3) . . . . ?
C6 N2 C3 C2 94.9(3) . . . . ?
C1 N2 C3 C2 -32.5(3) . . . . ?
C6 N2 C3 C4 -25.9(3) . . . . ?
C1 N2 C3 C4 -153.3(2) . . . . ?
N1 C2 C3 N2 36.9(3) . . . . ?
N1 C2 C3 C4 151.7(3) . . . . ?
N2 C3 C4 C5 28.5(3) . . . . ?
C2 C3 C4 C5 -84.4(3) . . . . ?
N2 C3 C4 C25 -84.3(3) . . . . ?
C2 C3 C4 C25 162.8(3) . . . . ?
N2 C3 C4 C31 151.8(2) . . . . ?
C2 C3 C4 C31 39.0(4) . . . . ?
C25 C4 C5 C10 -74.4(4) . . . . ?
C31 C4 C5 C10 51.5(5) . . . . ?
C3 C4 C5 C10 168.5(3) . . . . ?
C25 C4 C5 C6 95.8(3) . . . . ?
C31 C4 C5 C6 -138.4(3) . . . . ?
C3 C4 C5 C6 -21.3(3) . . . . ?
C10 C5 C6 C7 5.2(5) . . . . ?
C4 C5 C6 C7 -166.0(3) . . . . ?
C10 C5 C6 N2 177.7(3) . . . . ?
C4 C5 C6 N2 6.5(4) . . . . ?
C1 N2 C6 C7 -57.1(4) . . . . ?
C3 N2 C6 C7 -175.9(3) . . . . ?
C1 N2 C6 C5 131.2(3) . . . . ?
C3 N2 C6 C5 12.3(3) . . . . ?
C5 C6 C7 C8 -8.5(5) . . . . ?
N2 C6 C7 C8 -179.7(3) . . . . ?
C5 C6 C7 C12 159.7(3) . . . . ?
N2 C6 C7 C12 -11.4(5) . . . . ?
C6 C7 C8 C9 4.8(5) . . . . ?
C12 C7 C8 C9 -163.4(3) . . . . ?
C7 C8 C9 C10 2.5(5) . . . . ?
C7 C8 C9 C11 -180.0(3) . . . . ?
C6 C5 C10 C9 2.4(5) . . . . ?
C4 C5 C10 C9 171.5(3) . . . . ?
C8 C9 C10 C5 -6.1(5) . . . . ?
C11 C9 C10 C5 176.3(3) . . . . ?
C8 C7 C12 C13 96.1(4) . . . . ?
C6 C7 C12 C13 -71.7(4) . . . . ?
C8 C7 C12 C19 -32.2(4) . . . . ?
C6 C7 C12 C19 160.1(3) . . . . ?
C7 C12 C13 C14 152.1(3) . . . . ?
C19 C12 C13 C14 -79.8(4) . . . . ?
C7 C12 C13 C18 -28.7(4) . . . . ?
C19 C12 C13 C18 99.3(4) . . . . ?
C18 C13 C14 C15 1.2(5) . . . . ?
C12 C13 C14 C15 -179.7(3) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C17 C18 C13 -1.3(6) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
C12 C13 C18 C17 -178.9(3) . . . . ?
C13 C12 C19 C20 -9.5(4) . . . . ?
C7 C12 C19 C20 116.3(3) . . . . ?
C13 C12 C19 C24 167.1(3) . . . . ?
C7 C12 C19 C24 -67.1(4) . . . . ?
C24 C19 C20 C21 0.5(5) . . . . ?
C12 C19 C20 C21 177.2(3) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C19 -0.1(5) . . . . ?
C20 C19 C24 C23 -0.1(5) . . . . ?
C12 C19 C24 C23 -176.9(3) . . . . ?
C5 C4 C25 C26 87.4(4) . . . . ?
C31 C4 C25 C26 -41.7(4) . . . . ?
C3 C4 C25 C26 -163.8(3) . . . . ?
C5 C4 C25 C30 -89.7(4) . . . . ?
C31 C4 C25 C30 141.2(4) . . . . ?
C3 C4 C25 C30 19.1(5) . . . . ?
C30 C25 C26 C27 -1.3(6) . . . . ?
C4 C25 C26 C27 -178.6(3) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C27 C28 C29 3.3(7) . . . . ?
C27 C28 C29 C30 -3.2(8) . . . . ?
C28 C29 C30 C25 0.8(8) . . . . ?
C26 C25 C30 C29 1.5(7) . . . . ?
C4 C25 C30 C29 178.6(4) . . . . ?
C5 C4 C31 C32 10.3(4) . . . . ?
C25 C4 C31 C32 133.6(3) . . . . ?
C3 C4 C31 C32 -102.1(3) . . . . ?
C5 C4 C31 C36 -177.1(3) . . . . ?
C25 C4 C31 C36 -53.8(4) . . . . ?
C3 C4 C31 C36 70.4(4) . . . . ?
C36 C31 C32 C33 -1.1(5) . . . . ?
C4 C31 C32 C33 171.4(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 1.3(5) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C31 -0.9(5) . . . . ?
C32 C31 C36 C35 1.8(5) . . . . ?
C4 C31 C36 C35 -171.1(3) . . . . ?
C2 N1 C37 C38 75.1(4) . . . . ?
C1 N1 C37 C38 -69.3(4) . . . . ?
C2 N1 C37 C42 -100.4(3) . . . . ?
C1 N1 C37 C42 115.3(3) . . . . ?
C42 C37 C38 C39 0.2(5) . . . . ?
N1 C37 C38 C39 -175.1(3) . . . . ?
C42 C37 C38 C57 -177.3(3) . . . . ?
N1 C37 C38 C57 7.3(5) . . . . ?
C37 C38 C39 C40 1.2(5) . . . . ?
C57 C38 C39 C40 178.9(3) . . . . ?
C38 C39 C40 C41 -1.1(5) . . . . ?
C38 C39 C40 C56 178.1(3) . . . . ?
C39 C40 C41 C42 -0.5(5) . . . . ?
C56 C40 C41 C42 -179.7(4) . . . . ?
C40 C41 C42 C37 1.9(6) . . . . ?
C40 C41 C42 C43 -176.9(3) . . . . ?
C38 C37 C42 C41 -1.7(5) . . . . ?
N1 C37 C42 C41 173.9(3) . . . . ?
C38 C37 C42 C43 177.1(3) . . . . ?
N1 C37 C42 C43 -7.3(5) . . . . ?
C41 C42 C43 C44 77.7(4) . . . . ?
C37 C42 C43 C44 -101.1(4) . . . . ?
C41 C42 C43 C50 -51.6(4) . . . . ?
C37 C42 C43 C50 129.6(3) . . . . ?
C41 C42 C43 C44A 81.6(5) . . . . ?
C37 C42 C43 C44A -97.3(5) . . . . ?
C42 C43 C44 C45 113.0(3) . . . . ?
C50 C43 C44 C45 -118.0(3) . . . . ?
C42 C43 C44 C49 -62.5(4) . . . . ?
C50 C43 C44 C49 66.5(4) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C46 -175.5(3) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C43 C44 C49 C48 175.4(3) . . . . ?
C44 C43 C50 C55 13.3(5) . . . . ?
C42 C43 C50 C55 143.7(3) . . . . ?
C44A C43 C50 C55 20.5(7) . . . . ?
C44 C43 C50 C51 -174.1(3) . . . . ?
C42 C43 C50 C51 -43.6(4) . . . . ?
C44A C43 C50 C51 -166.8(6) . . . . ?
C55 C50 C51 C52 -0.9(5) . . . . ?
C43 C50 C51 C52 -173.9(3) . . . . ?
C50 C51 C52 C53 1.8(6) . . . . ?
C51 C52 C53 C54 -1.3(7) . . . . ?
C52 C53 C54 C55 0.1(7) . . . . ?
C51 C50 C55 C54 -0.4(5) . . . . ?
C43 C50 C55 C54 172.4(3) . . . . ?
C53 C54 C55 C50 0.8(6) . . . . ?
C39 C38 C57 C58 81.7(4) . . . . ?
C37 C38 C57 C58 -100.7(4) . . . . ?
C39 C38 C57 C64 -47.9(4) . . . . ?
C37 C38 C57 C64 129.7(3) . . . . ?
C38 C57 C58 C59 145.7(3) . . . . ?
C64 C57 C58 C59 -86.5(4) . . . . ?
C38 C57 C58 C63 -35.4(4) . . . . ?
C64 C57 C58 C63 92.5(4) . . . . ?
C63 C58 C59 C60 0.7(5) . . . . ?
C57 C58 C59 C60 179.8(3) . . . . ?
C58 C59 C60 C61 -0.1(5) . . . . ?
C59 C60 C61 C62 -0.6(5) . . . . ?
C60 C61 C62 C63 0.7(6) . . . . ?
C61 C62 C63 C58 -0.1(6) . . . . ?
C59 C58 C63 C62 -0.6(5) . . . . ?
C57 C58 C63 C62 -179.6(3) . . . . ?
C58 C57 C64 C69 3.7(4) . . . . ?
C38 C57 C64 C69 134.0(3) . . . . ?
C58 C57 C64 C65 -178.1(3) . . . . ?
C38 C57 C64 C65 -47.7(4) . . . . ?
C69 C64 C65 C66 0.0(5) . . . . ?
C57 C64 C65 C66 -178.3(3) . . . . ?
C64 C65 C66 C67 0.0(6) . . . . ?
C65 C66 C67 C68 -0.2(6) . . . . ?
C66 C67 C68 C69 0.5(6) . . . . ?
C65 C64 C69 C68 0.3(5) . . . . ?
C57 C64 C69 C68 178.5(3) . . . . ?
C67 C68 C69 C64 -0.5(6) . . . . ?
C42 C43 C44A C45A 157.0(5) . . . . ?
C50 C43 C44A C45A -76.0(7) . . . . ?
C42 C43 C44A C49A -22.4(8) . . . . ?
C50 C43 C44A C49A 104.6(7) . . . . ?
C49A C44A C45A C46A 0.0 . . . . ?
C43 C44A C45A C46A -179.4(8) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C44A 0.0 . . . . ?
C45A C44A C49A C48A 0.0 . . . . ?
C43 C44A C49A C48A 179.3(10) . . . . ?

_refine_diff_density_max         0.257
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.067



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

data_fm01279
_database_code_depnum_ccdc_archive 'CCDC 2403860'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2025-03-31 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            'C51 H76 Al2 N4'
_chemical_formula_weight         799.11

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           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   13.1492(1)
_cell_length_b                   29.0213(1)
_cell_length_c                   13.0614(1)
_cell_angle_alpha                90
_cell_angle_beta                 100.548(1)
_cell_angle_gamma                90
_cell_volume                     4900.09(6)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    43031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.3360
_cell_measurement_theta_min      3.0370



_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?


_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;



_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microsource tube'
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48352
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         71.522
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.933
_reflns_number_total             8751
_reflns_number_gt                8601
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_max     0.837
_reflns_Friedel_fraction_full    0.867


_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WinGX'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.8450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3847 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8751
_refine_ls_number_parameters     537
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Al2 Al 0.51730(4) 0.35071(2) 0.60071(4) 0.01956(11) Uani 1 1 d . . . . .
Al1 Al 0.57799(4) 0.42170(2) 0.71538(4) 0.02161(11) Uani 1 1 d . . . . .
N2 N 0.52620(12) 0.50055(5) 0.55728(12) 0.0244(3) Uani 1 1 d . . . . .
N4 N 0.47240(11) 0.30175(5) 0.68304(11) 0.0189(3) Uani 1 1 d . . . . .
N1 N 0.69041(12) 0.49114(5) 0.59563(12) 0.0266(3) Uani 1 1 d . . . . .
N3 N 0.60514(11) 0.31048(5) 0.53821(11) 0.0199(3) Uani 1 1 d . . . . .
C33 C 0.43679(13) 0.31545(5) 0.77616(13) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.60003(14) 0.47511(6) 0.61775(14) 0.0226(3) Uani 1 1 d . . . . .
C17 C 0.49711(14) 0.24513(6) 0.55750(14) 0.0232(3) Uani 1 1 d . . . . .
H17 H 0.469436 0.217449 0.524877 0.028 Uiso 1 1 calc R U . . .
C18 C 0.45774(13) 0.25945(6) 0.64538(14) 0.0216(3) Uani 1 1 d . . . . .
C21 C 0.69570(14) 0.32661(6) 0.50154(14) 0.0224(3) Uani 1 1 d . . . . .
C16 C 0.57266(14) 0.26737(6) 0.51318(13) 0.0223(3) Uani 1 1 d . . . . .
C22 C 0.68512(15) 0.35079(6) 0.40658(15) 0.0258(4) Uani 1 1 d . . . . .
C26 C 0.79445(14) 0.31769(6) 0.56110(15) 0.0252(4) Uani 1 1 d . . . . .
C42 C 0.62152(15) 0.30416(7) 0.87510(15) 0.0279(4) Uani 1 1 d . . . . .
H42 H 0.642751 0.315384 0.809739 0.033 Uiso 1 1 calc R U . . .
C27 C 0.80894(14) 0.29314(7) 0.66590(15) 0.0274(4) Uani 1 1 d . . . . .
H27 H 0.739358 0.283173 0.678152 0.033 Uiso 1 1 calc R U . . .
C35 C 0.47418(16) 0.33486(7) 0.95786(15) 0.0309(4) Uani 1 1 d . . . . .
H35 H 0.521164 0.336745 1.022286 0.037 Uiso 1 1 calc R U . . .
C34 C 0.50900(14) 0.31830(6) 0.87025(14) 0.0236(4) Uani 1 1 d . . . . .
C00J C 0.04311(16) 0.39307(7) 0.22755(18) 0.0337(4) Uani 1 1 d . . . . .
H00J H -0.022751 0.405227 0.233034 0.040 Uiso 1 1 calc R U . . .
C25 C 0.88101(15) 0.33228(7) 0.52240(17) 0.0317(4) Uani 1 1 d . . . . .
H25 H 0.948056 0.326431 0.561567 0.038 Uiso 1 1 calc R U . . .
C30 C 0.57901(16) 0.36292(7) 0.34494(14) 0.0300(4) Uani 1 1 d . . . . .
H30 H 0.526714 0.344133 0.373257 0.036 Uiso 1 1 calc R U . . .
C3 C 0.56964(16) 0.53237(7) 0.49953(17) 0.0328(4) Uani 1 1 d . . . . .
H3 H 0.533659 0.554214 0.452076 0.039 Uiso 1 1 calc R U . . .
C23 C 0.77416(16) 0.36465(7) 0.37128(16) 0.0323(4) Uani 1 1 d . . . . .
H23 H 0.768104 0.380884 0.307291 0.039 Uiso 1 1 calc R U . . .
C00O C 0.06314(16) 0.38091(6) 0.13054(16) 0.0314(4) Uani 1 1 d . . . . .
C4 C 0.79245(14) 0.47311(6) 0.64446(16) 0.0285(4) Uani 1 1 d . . . . .
H4 H 0.781688 0.441562 0.671372 0.034 Uiso 1 1 calc R U . . .
C10 C 0.41430(14) 0.49422(6) 0.55489(14) 0.0242(4) Uani 1 1 d . . . . .
H10 H 0.404062 0.462146 0.579075 0.029 Uiso 1 1 calc R U . . .
C38 C 0.33375(13) 0.32940(6) 0.76995(14) 0.0221(3) Uani 1 1 d . . . . .
C39 C 0.25591(14) 0.32818(7) 0.66826(15) 0.0275(4) Uani 1 1 d . . . . .
H39 H 0.290546 0.314113 0.613742 0.033 Uiso 1 1 calc R U . . .
C37 C 0.30315(15) 0.34600(6) 0.85999(16) 0.0277(4) Uani 1 1 d . . . . .
H37 H 0.233665 0.355643 0.857278 0.033 Uiso 1 1 calc R U . . .
C11 C 0.35210(16) 0.49884(7) 0.44448(15) 0.0313(4) Uani 1 1 d . . . . .
H11A H 0.360678 0.530224 0.417581 0.038 Uiso 1 1 calc R U . . .
H11B H 0.377536 0.476411 0.397903 0.038 Uiso 1 1 calc R U . . .
C24 C 0.87140(17) 0.35505(8) 0.42839(17) 0.0353(5) Uani 1 1 d . . . . .
H24 H 0.931495 0.364144 0.402797 0.042 Uiso 1 1 calc R U . . .
C20 C 0.62028(16) 0.24075(7) 0.43452(16) 0.0295(4) Uani 1 1 d . . . . .
H20A H 0.615771 0.259023 0.370750 0.044 Uiso 1 1 calc R U . . .
H20B H 0.582942 0.211658 0.418374 0.044 Uiso 1 1 calc R U . . .
H20C H 0.693036 0.234291 0.463377 0.044 Uiso 1 1 calc R U . . .
C13 C 0.19704(16) 0.52280(7) 0.51999(17) 0.0335(4) Uani 1 1 d . . . . .
H13A H 0.123840 0.515382 0.521494 0.040 Uiso 1 1 calc R U . . .
H13B H 0.200056 0.554771 0.494271 0.040 Uiso 1 1 calc R U . . .
C15 C 0.37563(15) 0.52713(6) 0.63006(15) 0.0277(4) Uani 1 1 d . . . . .
H15A H 0.386546 0.559322 0.609414 0.033 Uiso 1 1 calc R U . . .
H15B H 0.415586 0.522317 0.701193 0.033 Uiso 1 1 calc R U . . .
C14 C 0.26067(16) 0.51923(7) 0.63000(16) 0.0316(4) Uani 1 1 d . . . . .
H14A H 0.250959 0.488318 0.658790 0.038 Uiso 1 1 calc R U . . .
H14B H 0.235834 0.542412 0.675300 0.038 Uiso 1 1 calc R U . . .
C2 C 0.67252(16) 0.52649(7) 0.52334(17) 0.0347(5) Uani 1 1 d . . . . .
H2 H 0.723333 0.543350 0.495866 0.042 Uiso 1 1 calc R U . . .
C011 C 0.15909(18) 0.36241(7) 0.12520(18) 0.0374(5) Uani 1 1 d . . . . .
H011 H 0.174064 0.353305 0.059690 0.045 Uiso 1 1 calc R U . . .
C5 C 0.86490(16) 0.46853(7) 0.56644(17) 0.0330(4) Uani 1 1 d . . . . .
H5A H 0.877209 0.499235 0.538016 0.040 Uiso 1 1 calc R U . . .
H5B H 0.832810 0.448581 0.507879 0.040 Uiso 1 1 calc R U . . .
C19 C 0.39907(16) 0.22428(6) 0.69678(15) 0.0287(4) Uani 1 1 d . . . . .
H19A H 0.405183 0.231741 0.770835 0.043 Uiso 1 1 calc R U . . .
H19B H 0.427946 0.193571 0.689520 0.043 Uiso 1 1 calc R U . . .
H19C H 0.325993 0.224675 0.663381 0.043 Uiso 1 1 calc R U . . .
C014 C 0.11739(18) 0.38778(8) 0.31639(18) 0.0386(5) Uani 1 1 d . . . . .
H014 H 0.102319 0.396683 0.381999 0.046 Uiso 1 1 calc R U . . .
C36 C 0.37274(16) 0.34859(7) 0.95307(16) 0.0318(4) Uani 1 1 d . . . . .
H36 H 0.350788 0.359824 1.013796 0.038 Uiso 1 1 calc R U . . .
C31 C 0.56799(18) 0.35181(8) 0.22890(16) 0.0356(5) Uani 1 1 d . . . . .
H31A H 0.614576 0.371600 0.197861 0.053 Uiso 1 1 calc R U . . .
H31B H 0.496423 0.357288 0.194157 0.053 Uiso 1 1 calc R U . . .
H31C H 0.585908 0.319436 0.220383 0.053 Uiso 1 1 calc R U . . .
C12 C 0.23808(16) 0.48980(7) 0.44627(16) 0.0330(4) Uani 1 1 d . . . . .
H12A H 0.197311 0.493479 0.375118 0.040 Uiso 1 1 calc R U . . .
H12B H 0.229536 0.457675 0.468768 0.040 Uiso 1 1 calc R U . . .
C018 C 0.21309(18) 0.36973(8) 0.31072(19) 0.0409(5) Uani 1 1 d . . . . .
H018 H 0.264052 0.366083 0.371884 0.049 Uiso 1 1 calc R U . . .
C28 C 0.87694(17) 0.25025(7) 0.66761(18) 0.0360(5) Uani 1 1 d . . . . .
H28A H 0.846972 0.229615 0.610636 0.054 Uiso 1 1 calc R U . . .
H28B H 0.880778 0.234251 0.734283 0.054 Uiso 1 1 calc R U . . .
H28C H 0.946610 0.259424 0.659016 0.054 Uiso 1 1 calc R U . . .
C9 C 0.83984(15) 0.50282(8) 0.73734(17) 0.0345(4) Uani 1 1 d . . . . .
H9A H 0.792180 0.504230 0.787810 0.041 Uiso 1 1 calc R U . . .
H9B H 0.850303 0.534574 0.713560 0.041 Uiso 1 1 calc R U . . .
C43 C 0.69466(16) 0.32621(9) 0.96666(16) 0.0380(5) Uani 1 1 d . . . . .
H43A H 0.685988 0.359749 0.963809 0.057 Uiso 1 1 calc R U . . .
H43B H 0.766314 0.318419 0.962521 0.057 Uiso 1 1 calc R U . . .
H43C H 0.678499 0.314566 1.032275 0.057 Uiso 1 1 calc R U . . .
C8 C 0.94365(17) 0.48249(10) 0.79019(18) 0.0433(5) Uani 1 1 d . . . . .
H8A H 0.975991 0.503238 0.847101 0.052 Uiso 1 1 calc R U . . .
H8B H 0.931572 0.452352 0.821387 0.052 Uiso 1 1 calc R U . . .
C40 C 0.16184(16) 0.29837(9) 0.67828(17) 0.0399(5) Uani 1 1 d . . . . .
H40A H 0.185342 0.268047 0.706014 0.060 Uiso 1 1 calc R U . . .
H40B H 0.117872 0.294681 0.609611 0.060 Uiso 1 1 calc R U . . .
H40C H 0.122242 0.313359 0.725616 0.060 Uiso 1 1 calc R U . . .
C29 C 0.85555(17) 0.32583(7) 0.75396(16) 0.0332(4) Uani 1 1 d . . . . .
H29A H 0.922603 0.337081 0.741812 0.050 Uiso 1 1 calc R U . . .
H29B H 0.865088 0.309364 0.820539 0.050 Uiso 1 1 calc R U . . .
H29C H 0.808814 0.351989 0.755944 0.050 Uiso 1 1 calc R U . . .
C7 C 1.01733(16) 0.47600(8) 0.71388(19) 0.0382(5) Uani 1 1 d . . . . .
H7A H 1.037329 0.506530 0.690129 0.046 Uiso 1 1 calc R U . . .
H7B H 1.080883 0.460332 0.749586 0.046 Uiso 1 1 calc R U . . .
C6 C 0.96764(16) 0.44762(7) 0.62005(18) 0.0353(4) Uani 1 1 d . . . . .
H6A H 0.955615 0.415861 0.642824 0.042 Uiso 1 1 calc R U . . .
H6B H 1.015420 0.445907 0.569741 0.042 Uiso 1 1 calc R U . . .
C01H C -0.0172(2) 0.38835(8) 0.0331(2) 0.0468(6) Uani 1 1 d . . . . .
H01A H -0.083119 0.374823 0.042648 0.070 Uiso 1 1 calc R U . . .
H01B H 0.005780 0.373598 -0.026195 0.070 Uiso 1 1 calc R U . . .
H01C H -0.026321 0.421465 0.019766 0.070 Uiso 1 1 calc R U . . .
C41 C 0.2225(2) 0.37684(9) 0.63341(19) 0.0451(6) Uani 1 1 d . . . . .
H41A H 0.188435 0.391364 0.685898 0.068 Uiso 1 1 calc R U . . .
H41B H 0.174164 0.375507 0.566772 0.068 Uiso 1 1 calc R U . . .
H41C H 0.283365 0.394958 0.625154 0.068 Uiso 1 1 calc R U . . .
C44 C 0.63507(18) 0.25181(8) 0.87825(19) 0.0413(5) Uani 1 1 d . . . . .
H44A H 0.608528 0.239278 0.937891 0.062 Uiso 1 1 calc R U . . .
H44B H 0.708635 0.244237 0.885105 0.062 Uiso 1 1 calc R U . . .
H44C H 0.596713 0.238363 0.813766 0.062 Uiso 1 1 calc R U . . .
C01K C 0.23379(18) 0.35701(8) 0.2146(2) 0.0433(6) Uani 1 1 d . . . . .
H01K H 0.299476 0.344501 0.209643 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5547(2) 0.41349(9) 0.35963(18) 0.0461(6) Uani 1 1 d . . . . .
H32A H 0.561879 0.420220 0.434136 0.069 Uiso 1 1 calc R U . . .
H32B H 0.483672 0.420056 0.324746 0.069 Uiso 1 1 calc R U . . .
H32C H 0.602881 0.432751 0.329486 0.069 Uiso 1 1 calc R U . . .
H H 0.4219(18) 0.3589(8) 0.5129(18) 0.026(5) Uiso 1 1 d . . . . .
HA H 0.680(2) 0.4205(9) 0.796(2) 0.046(7) Uiso 1 1 d . . . . .
HB H 0.488(2) 0.4402(10) 0.765(2) 0.050(8) Uiso 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
Al2 N3 1.9258(15) . ?
Al2 N4 1.9380(15) . ?
Al2 Al1 2.5860(7) . ?
Al2 H 1.56(2) . ?
Al1 C1 2.0610(19) . ?
Al1 HA 1.55(3) . ?
Al1 HB 1.55(3) . ?
N2 C1 1.353(2) . ?
N2 C3 1.381(2) . ?
N2 C10 1.477(2) . ?
N4 C18 1.323(2) . ?
N4 C33 1.437(2) . ?
N1 C1 1.356(2) . ?
N1 C2 1.385(2) . ?
N1 C4 1.472(2) . ?
N3 C16 1.343(2) . ?
N3 C21 1.441(2) . ?
C33 C38 1.402(2) . ?
C33 C34 1.411(2) . ?
C17 C16 1.396(3) . ?
C17 C18 1.406(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.509(2) . ?
C21 C22 1.409(3) . ?
C21 C26 1.410(3) . ?
C16 C20 1.510(2) . ?
C22 C23 1.394(3) . ?
C22 C30 1.519(3) . ?
C26 C25 1.393(3) . ?
C26 C27 1.524(3) . ?
C42 C34 1.525(3) . ?
C42 C44 1.529(3) . ?
C42 C43 1.531(3) . ?
C42 H42 1.0000 . ?
C27 C29 1.530(3) . ?
C27 C28 1.530(3) . ?
C27 H27 1.0000 . ?
C35 C36 1.383(3) . ?
C35 C34 1.394(3) . ?
C35 H35 0.9500 . ?
C00J C014 1.382(3) . ?
C00J C00O 1.386(3) . ?
C00J H00J 0.9500 . ?
C25 C24 1.380(3) . ?
C25 H25 0.9500 . ?
C30 C32 1.522(3) . ?
C30 C31 1.530(3) . ?
C30 H30 1.0000 . ?
C3 C2 1.342(3) . ?
C3 H3 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C00O C011 1.385(3) . ?
C00O C01H 1.513(3) . ?
C4 C5 1.523(3) . ?
C4 C9 1.526(3) . ?
C4 H4 1.0000 . ?
C10 C15 1.522(3) . ?
C10 C11 1.528(2) . ?
C10 H10 1.0000 . ?
C38 C37 1.396(3) . ?
C38 C39 1.522(2) . ?
C39 C41 1.524(3) . ?
C39 C40 1.534(3) . ?
C39 H39 1.0000 . ?
C37 C36 1.383(3) . ?
C37 H37 0.9500 . ?
C11 C12 1.527(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C24 H24 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 C12 1.525(3) . ?
C13 C14 1.528(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C14 1.529(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C2 H2 0.9500 . ?
C011 C01K 1.391(3) . ?
C011 H011 0.9500 . ?
C5 C6 1.529(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C014 C018 1.378(3) . ?
C014 H014 0.9500 . ?
C36 H36 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C018 C01K 1.382(4) . ?
C018 H018 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C9 C8 1.531(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C8 C7 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C7 C6 1.521(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C01H H01A 0.9800 . ?
C01H H01B 0.9800 . ?
C01H H01C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C01K H01K 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
N3 Al2 N4 93.33(6) . . ?
N3 Al2 Al1 125.66(5) . . ?
N4 Al2 Al1 110.84(5) . . ?
N3 Al2 H 104.2(9) . . ?
N4 Al2 H 103.6(9) . . ?
Al1 Al2 H 115.3(8) . . ?
C1 Al1 Al2 107.71(5) . . ?
C1 Al1 HA 103.6(10) . . ?
Al2 Al1 HA 120.9(10) . . ?
C1 Al1 HB 101.8(11) . . ?
Al2 Al1 HB 109.9(11) . . ?
HA Al1 HB 111.0(15) . . ?
C1 N2 C3 111.07(16) . . ?
C1 N2 C10 123.36(15) . . ?
C3 N2 C10 125.56(15) . . ?
C18 N4 C33 121.56(15) . . ?
C18 N4 Al2 120.81(12) . . ?
C33 N4 Al2 116.51(11) . . ?
C1 N1 C2 110.70(16) . . ?
C1 N1 C4 123.40(15) . . ?
C2 N1 C4 125.90(16) . . ?
C16 N3 C21 117.86(14) . . ?
C16 N3 Al2 118.64(12) . . ?
C21 N3 Al2 122.70(11) . . ?
C38 C33 C34 121.49(16) . . ?
C38 C33 N4 119.48(15) . . ?
C34 C33 N4 118.80(15) . . ?
N2 C1 N1 104.57(15) . . ?
N2 C1 Al1 127.18(13) . . ?
N1 C1 Al1 128.17(13) . . ?
C16 C17 C18 126.75(16) . . ?
C16 C17 H17 116.6 . . ?
C18 C17 H17 116.6 . . ?
N4 C18 C17 121.83(16) . . ?
N4 C18 C19 120.90(16) . . ?
C17 C18 C19 117.26(15) . . ?
C22 C21 C26 120.63(17) . . ?
C22 C21 N3 119.99(16) . . ?
C26 C21 N3 119.38(16) . . ?
N3 C16 C17 123.26(16) . . ?
N3 C16 C20 119.29(16) . . ?
C17 C16 C20 117.44(16) . . ?
C23 C22 C21 118.76(18) . . ?
C23 C22 C30 120.23(18) . . ?
C21 C22 C30 120.99(17) . . ?
C25 C26 C21 118.36(18) . . ?
C25 C26 C27 119.47(17) . . ?
C21 C26 C27 122.17(17) . . ?
C34 C42 C44 112.06(17) . . ?
C34 C42 C43 112.70(16) . . ?
C44 C42 C43 109.92(17) . . ?
C34 C42 H42 107.3 . . ?
C44 C42 H42 107.3 . . ?
C43 C42 H42 107.3 . . ?
C26 C27 C29 110.64(16) . . ?
C26 C27 C28 111.71(17) . . ?
C29 C27 C28 109.92(16) . . ?
C26 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
C36 C35 C34 121.44(18) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C34 C33 117.74(17) . . ?
C35 C34 C42 121.38(16) . . ?
C33 C34 C42 120.88(16) . . ?
C014 C00J C00O 121.1(2) . . ?
C014 C00J H00J 119.5 . . ?
C00O C00J H00J 119.5 . . ?
C24 C25 C26 121.37(19) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C22 C30 C32 110.52(17) . . ?
C22 C30 C31 112.79(17) . . ?
C32 C30 C31 110.13(17) . . ?
C22 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C2 C3 N2 106.77(17) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C24 C23 C22 120.81(19) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C011 C00O C00J 118.17(19) . . ?
C011 C00O C01H 121.0(2) . . ?
C00J C00O C01H 120.8(2) . . ?
N1 C4 C5 111.92(16) . . ?
N1 C4 C9 110.53(16) . . ?
C5 C4 C9 111.53(16) . . ?
N1 C4 H4 107.5 . . ?
C5 C4 H4 107.5 . . ?
C9 C4 H4 107.5 . . ?
N2 C10 C15 110.93(15) . . ?
N2 C10 C11 111.59(16) . . ?
C15 C10 C11 111.68(15) . . ?
N2 C10 H10 107.5 . . ?
C15 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C37 C38 C33 118.37(17) . . ?
C37 C38 C39 119.45(17) . . ?
C33 C38 C39 122.16(16) . . ?
C38 C39 C41 110.51(18) . . ?
C38 C39 C40 111.25(16) . . ?
C41 C39 C40 110.80(18) . . ?
C38 C39 H39 108.0 . . ?
C41 C39 H39 108.0 . . ?
C40 C39 H39 108.0 . . ?
C36 C37 C38 120.84(18) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C12 C11 C10 109.14(17) . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C25 C24 C23 120.04(19) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C13 C14 110.79(16) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C10 C15 C14 110.64(15) . . ?
C10 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C13 C14 C15 111.19(17) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C3 C2 N1 106.88(17) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C00O C011 C01K 120.8(2) . . ?
C00O C011 H011 119.6 . . ?
C01K C011 H011 119.6 . . ?
C4 C5 C6 109.68(18) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C018 C014 C00J 120.6(2) . . ?
C018 C014 H014 119.7 . . ?
C00J C014 H014 119.7 . . ?
C35 C36 C37 120.10(18) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C12 C11 111.33(17) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C014 C018 C01K 119.0(2) . . ?
C014 C018 H018 120.5 . . ?
C01K C018 H018 120.5 . . ?
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 . . ?
C4 C9 C8 109.97(18) . . ?
C4 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C4 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C7 C8 C9 111.96(19) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 . . ?
C6 C7 C8 111.30(18) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C6 C5 111.54(17) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C00O C01H H01A 109.5 . . ?
C00O C01H H01B 109.5 . . ?
H01A C01H H01B 109.5 . . ?
C00O C01H H01C 109.5 . . ?
H01A C01H H01C 109.5 . . ?
H01B C01H H01C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C018 C01K C011 120.4(2) . . ?
C018 C01K H01K 119.8 . . ?
C011 C01K H01K 119.8 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 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
C18 N4 C33 C38 -83.4(2) . . . . ?
Al2 N4 C33 C38 84.54(16) . . . . ?
C18 N4 C33 C34 101.97(19) . . . . ?
Al2 N4 C33 C34 -90.04(16) . . . . ?
C3 N2 C1 N1 -0.9(2) . . . . ?
C10 N2 C1 N1 179.01(15) . . . . ?
C3 N2 C1 Al1 -177.97(14) . . . . ?
C10 N2 C1 Al1 1.9(3) . . . . ?
C2 N1 C1 N2 0.8(2) . . . . ?
C4 N1 C1 N2 179.93(17) . . . . ?
C2 N1 C1 Al1 177.84(15) . . . . ?
C4 N1 C1 Al1 -3.0(3) . . . . ?
C33 N4 C18 C17 -176.59(15) . . . . ?
Al2 N4 C18 C17 15.9(2) . . . . ?
C33 N4 C18 C19 2.4(2) . . . . ?
Al2 N4 C18 C19 -165.09(13) . . . . ?
C16 C17 C18 N4 15.3(3) . . . . ?
C16 C17 C18 C19 -163.69(18) . . . . ?
C16 N3 C21 C22 93.00(19) . . . . ?
Al2 N3 C21 C22 -76.59(19) . . . . ?
C16 N3 C21 C26 -86.6(2) . . . . ?
Al2 N3 C21 C26 103.86(16) . . . . ?
C21 N3 C16 C17 169.15(16) . . . . ?
Al2 N3 C16 C17 -20.8(2) . . . . ?
C21 N3 C16 C20 -9.9(2) . . . . ?
Al2 N3 C16 C20 160.09(13) . . . . ?
C18 C17 C16 N3 -12.5(3) . . . . ?
C18 C17 C16 C20 166.61(17) . . . . ?
C26 C21 C22 C23 1.7(3) . . . . ?
N3 C21 C22 C23 -177.89(16) . . . . ?
C26 C21 C22 C30 -176.51(17) . . . . ?
N3 C21 C22 C30 3.9(3) . . . . ?
C22 C21 C26 C25 -1.7(3) . . . . ?
N3 C21 C26 C25 177.90(16) . . . . ?
C22 C21 C26 C27 177.84(17) . . . . ?
N3 C21 C26 C27 -2.6(3) . . . . ?
C25 C26 C27 C29 66.1(2) . . . . ?
C21 C26 C27 C29 -113.42(19) . . . . ?
C25 C26 C27 C28 -56.8(2) . . . . ?
C21 C26 C27 C28 123.76(19) . . . . ?
C36 C35 C34 C33 -0.7(3) . . . . ?
C36 C35 C34 C42 178.62(18) . . . . ?
C38 C33 C34 C35 1.0(3) . . . . ?
N4 C33 C34 C35 175.44(16) . . . . ?
C38 C33 C34 C42 -178.39(16) . . . . ?
N4 C33 C34 C42 -3.9(2) . . . . ?
C44 C42 C34 C35 103.1(2) . . . . ?
C43 C42 C34 C35 -21.5(3) . . . . ?
C44 C42 C34 C33 -77.6(2) . . . . ?
C43 C42 C34 C33 157.80(17) . . . . ?
C21 C26 C25 C24 0.2(3) . . . . ?
C27 C26 C25 C24 -179.32(19) . . . . ?
C23 C22 C30 C32 -75.4(2) . . . . ?
C21 C22 C30 C32 102.8(2) . . . . ?
C23 C22 C30 C31 48.4(3) . . . . ?
C21 C22 C30 C31 -133.45(19) . . . . ?
C1 N2 C3 C2 0.6(2) . . . . ?
C10 N2 C3 C2 -179.24(18) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C30 C22 C23 C24 177.99(18) . . . . ?
C014 C00J C00O C011 1.3(3) . . . . ?
C014 C00J C00O C01H -177.8(2) . . . . ?
C1 N1 C4 C5 139.31(18) . . . . ?
C2 N1 C4 C5 -41.7(3) . . . . ?
C1 N1 C4 C9 -95.7(2) . . . . ?
C2 N1 C4 C9 83.3(2) . . . . ?
C1 N2 C10 C15 94.3(2) . . . . ?
C3 N2 C10 C15 -85.9(2) . . . . ?
C1 N2 C10 C11 -140.51(17) . . . . ?
C3 N2 C10 C11 39.3(2) . . . . ?
C34 C33 C38 C37 -0.6(3) . . . . ?
N4 C33 C38 C37 -175.01(15) . . . . ?
C34 C33 C38 C39 177.74(16) . . . . ?
N4 C33 C38 C39 3.3(2) . . . . ?
C37 C38 C39 C41 64.4(2) . . . . ?
C33 C38 C39 C41 -113.9(2) . . . . ?
C37 C38 C39 C40 -59.1(2) . . . . ?
C33 C38 C39 C40 122.58(19) . . . . ?
C33 C38 C37 C36 -0.1(3) . . . . ?
C39 C38 C37 C36 -178.43(18) . . . . ?
N2 C10 C11 C12 177.42(15) . . . . ?
C15 C10 C11 C12 -57.8(2) . . . . ?
C26 C25 C24 C23 1.3(3) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
N2 C10 C15 C14 -178.00(15) . . . . ?
C11 C10 C15 C14 56.8(2) . . . . ?
C12 C13 C14 C15 55.2(2) . . . . ?
C10 C15 C14 C13 -54.9(2) . . . . ?
N2 C3 C2 N1 -0.1(3) . . . . ?
C1 N1 C2 C3 -0.4(2) . . . . ?
C4 N1 C2 C3 -179.54(19) . . . . ?
C00J C00O C011 C01K -1.2(3) . . . . ?
C01H C00O C011 C01K 177.9(2) . . . . ?
N1 C4 C5 C6 -177.38(15) . . . . ?
C9 C4 C5 C6 58.2(2) . . . . ?
C00O C00J C014 C018 -0.8(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C38 C37 C36 C35 0.3(3) . . . . ?
C14 C13 C12 C11 -57.1(2) . . . . ?
C10 C11 C12 C13 57.7(2) . . . . ?
C00J C014 C018 C01K 0.1(3) . . . . ?
N1 C4 C9 C8 177.54(18) . . . . ?
C5 C4 C9 C8 -57.3(2) . . . . ?
C4 C9 C8 C7 54.9(3) . . . . ?
C9 C8 C7 C6 -54.1(3) . . . . ?
C8 C7 C6 C5 55.0(3) . . . . ?
C4 C5 C6 C7 -56.7(2) . . . . ?
C014 C018 C01K C011 0.0(3) . . . . ?
C00O C011 C01K C018 0.5(3) . . . . ?

_refine_diff_density_max         0.154
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.031

