# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cu_molan513_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1938708'
loop_
_audit_author_name
_audit_author_address
'Edwin Otten'
;University of Groningen
Netherlands
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H70 B N5'
_chemical_formula_weight         811.97

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'
B B 0.0090 0.0039 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.0674(3)
_cell_length_b                   16.7937(4)
_cell_length_c                   27.9584(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.9850(10)
_cell_angle_gamma                90
_cell_volume                     5195.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      75.01

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   0.6842
_exptl_transmission_factor_max   0.7539
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.454
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51829
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9493
_reflns_number_gt                8215
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0918P)²+2.0831P] 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         9493
_refine_ls_number_parameters     555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1567
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
B1 B 0.35105(15) 0.19242(12) 0.61813(6) 0.0297(4) Uani 1 1 d . . . . .
N1 N 0.36696(11) 0.21168(8) 0.56348(4) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.47636(11) 0.18047(9) 0.54467(4) 0.0307(3) Uani 1 1 d . . . . .
N3 N 0.58144(11) 0.20856(9) 0.61894(4) 0.0309(3) Uani 1 1 d . . . . .
N4 N 0.47405(11) 0.21770(8) 0.64362(4) 0.0294(3) Uani 1 1 d . . . . .
N5 N 0.58499(12) 0.48883(8) 0.68369(5) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.33891(14) 0.28585(10) 0.54211(5) 0.0293(3) Uani 1 1 d . . . . .
C2 C 0.42734(16) 0.33739(11) 0.52517(6) 0.0388(4) Uani 1 1 d . . . . .
H2 H 0.508591 0.325298 0.530147 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3953(2) 0.40601(13) 0.50112(7) 0.0521(5) Uani 1 1 d . . . . .
H3 H 0.455301 0.439203 0.489472 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2760(2) 0.42608(13) 0.49411(7) 0.0570(6) Uani 1 1 d . . . . .
H4 H 0.255122 0.472400 0.477714 0.068 Uiso 1 1 calc R U . . .
C5 C 0.18708(18) 0.37660(13) 0.51174(6) 0.0475(5) Uani 1 1 d . . . . .
H5 H 0.106177 0.390386 0.507648 0.057 Uiso 1 1 calc R U . . .
C6 C 0.21746(15) 0.30692(11) 0.53534(5) 0.0338(4) Uani 1 1 d . . . . .
H6 H 0.156971 0.273913 0.546768 0.041 Uiso 1 1 calc R U . . .
C7 C 0.57795(13) 0.18693(10) 0.57471(5) 0.0306(3) Uani 1 1 d . . . . .
C8 C 0.69753(14) 0.17527(11) 0.55202(5) 0.0322(4) Uani 1 1 d . . . . .
C9 C 0.79533(14) 0.14570(11) 0.57855(6) 0.0360(4) Uani 1 1 d . . . . .
H9 H 0.786095 0.134212 0.610823 0.043 Uiso 1 1 calc R U . . .
C10 C 0.90582(15) 0.13320(12) 0.55759(6) 0.0396(4) Uani 1 1 d . . . . .
H10 H 0.969676 0.113286 0.576041 0.048 Uiso 1 1 calc R U . . .
C11 C 0.92368(14) 0.14976(11) 0.50949(6) 0.0371(4) Uani 1 1 d . . . . .
C12 C 0.82736(15) 0.18180(12) 0.48357(6) 0.0386(4) Uani 1 1 d . . . . .
H12 H 0.838030 0.195564 0.451705 0.046 Uiso 1 1 calc R U . . .
C13 C 0.71571(15) 0.19379(11) 0.50399(6) 0.0371(4) Uani 1 1 d . . . . .
H13 H 0.652300 0.214355 0.485554 0.044 Uiso 1 1 calc R U . . .
C14 C 1.04149(15) 0.13097(13) 0.48562(7) 0.0442(4) Uani 1 1 d . . . . .
H14A H 1.053100 0.074340 0.484914 0.066 Uiso 1 1 calc R U . . .
H14B H 1.106859 0.155365 0.503240 0.066 Uiso 1 1 calc R U . . .
H14C H 1.039503 0.151264 0.453515 0.066 Uiso 1 1 calc R U . . .
C15 C 0.49663(14) 0.22793(9) 0.69235(5) 0.0275(3) Uani 1 1 d . . . . .
C16 C 0.61462(14) 0.23939(10) 0.71135(5) 0.0290(3) Uani 1 1 d . . . . .
H16 H 0.680160 0.236825 0.691027 0.035 Uiso 1 1 calc R U . . .
C17 C 0.63471(15) 0.25438(10) 0.75960(6) 0.0323(3) Uani 1 1 d . . . . .
H17 H 0.713456 0.261681 0.770892 0.039 Uiso 1 1 calc R U . . .
C18 C 0.54034(15) 0.25874(10) 0.79138(5) 0.0335(4) Uani 1 1 d . . . . .
H18 H 0.553852 0.271393 0.823410 0.040 Uiso 1 1 calc R U . . .
C19 C 0.42446(15) 0.24345(11) 0.77352(6) 0.0343(4) Uani 1 1 d . . . . .
H19 H 0.359871 0.244478 0.794357 0.041 Uiso 1 1 calc R U . . .
C20 C 0.40265(14) 0.22686(10) 0.72598(5) 0.0320(4) Uani 1 1 d . . . . .
H20 H 0.324426 0.214678 0.715726 0.038 Uiso 1 1 calc R U . . .
C21 C 0.23904(14) 0.24472(11) 0.63900(5) 0.0326(4) Uani 1 1 d . . . . .
C22 C 0.25023(15) 0.32757(12) 0.64321(5) 0.0377(4) Uani 1 1 d . . . . .
H22 H 0.321006 0.351748 0.633162 0.045 Uiso 1 1 calc R U . . .
C23 C 0.15959(17) 0.37485(14) 0.66182(6) 0.0480(5) Uani 1 1 d . . . . .
H23 H 0.170096 0.429665 0.664131 0.058 Uiso 1 1 calc R U . . .
C24 C 0.05334(18) 0.34004(16) 0.67694(7) 0.0567(6) Uani 1 1 d . . . . .
H24 H -0.007544 0.371258 0.689722 0.068 Uiso 1 1 calc R U . . .
C25 C 0.03854(17) 0.25876(16) 0.67289(6) 0.0524(6) Uani 1 1 d . . . . .
H25 H -0.033026 0.235234 0.682617 0.063 Uiso 1 1 calc R U . . .
C26 C 0.13019(14) 0.21166(13) 0.65430(6) 0.0403(4) Uani 1 1 d . . . . .
H26 H 0.118760 0.156921 0.652011 0.048 Uiso 1 1 calc R U . . .
C27 C 0.33581(13) 0.09635(10) 0.62106(5) 0.0307(3) Uani 1 1 d . . . . .
C28 C 0.42168(14) 0.04551(11) 0.64230(5) 0.0323(4) Uani 1 1 d . . . . .
H28 H 0.485351 0.067658 0.659897 0.039 Uiso 1 1 calc R U . . .
C29 C 0.41500(15) -0.03670(11) 0.63800(6) 0.0388(4) Uani 1 1 d . . . . .
H29 H 0.474441 -0.068467 0.652152 0.047 Uiso 1 1 calc R U . . .
C30 C 0.32032(16) -0.07167(12) 0.61275(7) 0.0427(4) Uani 1 1 d . . . . .
H30 H 0.315955 -0.126734 0.609655 0.051 Uiso 1 1 calc R U . . .
C31 C 0.23181(16) -0.02331(12) 0.59206(6) 0.0413(4) Uani 1 1 d . . . . .
H31 H 0.166815 -0.045938 0.575497 0.050 Uiso 1 1 calc R U . . .
C32 C 0.24076(14) 0.05853(11) 0.59620(6) 0.0365(4) Uani 1 1 d . . . . .
H32 H 0.181116 0.089898 0.581869 0.044 Uiso 1 1 calc R U . . .
C33 C 0.45975(14) 0.10758(10) 0.51634(5) 0.0316(4) Uani 1 1 d . . . . .
H33A H 0.417662 0.068570 0.535476 0.038 Uiso 1 1 calc R U . . .
H33B H 0.538527 0.085845 0.509053 0.038 Uiso 1 1 calc R U . . .
C34 C 0.38961(13) 0.12016(10) 0.47000(5) 0.0303(3) Uani 1 1 d . . . . .
C35 C 0.31607(14) 0.05960(11) 0.45243(6) 0.0338(4) Uani 1 1 d . . . . .
H35 H 0.306915 0.013169 0.470128 0.041 Uiso 1 1 calc R U . . .
C36 C 0.25583(15) 0.06764(12) 0.40857(6) 0.0388(4) Uani 1 1 d . . . . .
H36 H 0.208122 0.026166 0.396868 0.047 Uiso 1 1 calc R U . . .
C37 C 0.26653(16) 0.13670(12) 0.38241(6) 0.0398(4) Uani 1 1 d . . . . .
H37 H 0.225657 0.142112 0.353252 0.048 Uiso 1 1 calc R U . . .
C38 C 0.33827(16) 0.19786(12) 0.39972(6) 0.0387(4) Uani 1 1 d . . . . .
H38 H 0.345220 0.244852 0.382380 0.046 Uiso 1 1 calc R U . . .
C39 C 0.39992(15) 0.18912(11) 0.44299(5) 0.0346(4) Uani 1 1 d . . . . .
H39 H 0.449133 0.230249 0.454144 0.042 Uiso 1 1 calc R U . . .
C44 C 0.54422(15) 0.55999(10) 0.65407(6) 0.0339(4) Uani 1 1 d . . . . .
H44A H 0.518115 0.601594 0.675631 0.041 Uiso 1 1 calc R U . . .
H44B H 0.613144 0.580217 0.636885 0.041 Uiso 1 1 calc R U . . .
C45 C 0.44311(16) 0.54348(11) 0.61841(6) 0.0379(4) Uani 1 1 d . . . . .
H45A H 0.381615 0.511264 0.633381 0.045 Uiso 1 1 calc R U . . .
H45B H 0.474424 0.513845 0.591545 0.045 Uiso 1 1 calc R U . . .
C46 C 0.38711(17) 0.62127(12) 0.60056(7) 0.0449(4) Uani 1 1 d . . . . .
H46A H 0.354342 0.650006 0.627500 0.054 Uiso 1 1 calc R U . . .
H46B H 0.449679 0.654032 0.586733 0.054 Uiso 1 1 calc R U . . .
C47 C 0.2877(2) 0.60791(15) 0.56358(8) 0.0589(6) Uani 1 1 d . . . . .
H47A H 0.250688 0.657934 0.555506 0.088 Uiso 1 1 calc R U . . .
H47B H 0.228089 0.572678 0.576364 0.088 Uiso 1 1 calc R U . . .
H47C H 0.321366 0.584640 0.535413 0.088 Uiso 1 1 calc R U . . .
C48 C 0.48067(14) 0.45563(10) 0.71264(5) 0.0306(3) Uani 1 1 d . . . . .
H48A H 0.429067 0.424302 0.691492 0.037 Uiso 1 1 calc R U . . .
H48B H 0.513523 0.420018 0.736881 0.037 Uiso 1 1 calc R U . . .
C49 C 0.40349(14) 0.51799(10) 0.73705(5) 0.0316(3) Uani 1 1 d . . . . .
H49A H 0.361160 0.549565 0.713028 0.038 Uiso 1 1 calc R U . . .
H49B H 0.455006 0.553371 0.755734 0.038 Uiso 1 1 calc R U . . .
C50 C 0.31192(14) 0.47845(11) 0.76972(6) 0.0350(4) Uani 1 1 d . . . . .
H50A H 0.266389 0.438840 0.751715 0.042 Uiso 1 1 calc R U . . .
H50B H 0.354422 0.451493 0.795668 0.042 Uiso 1 1 calc R U . . .
C51 C 0.22570(17) 0.53905(13) 0.79017(7) 0.0481(5) Uani 1 1 d . . . . .
H51A H 0.181123 0.564198 0.764582 0.072 Uiso 1 1 calc R U . . .
H51B H 0.270694 0.578548 0.807769 0.072 Uiso 1 1 calc R U . . .
H51C H 0.170611 0.512825 0.811142 0.072 Uiso 1 1 calc R U . . .
C52 C 0.62828(14) 0.42226(10) 0.65154(6) 0.0335(4) Uani 1 1 d . . . . .
H52A H 0.562970 0.408217 0.629548 0.040 Uiso 1 1 calc R U . . .
H52B H 0.645283 0.375906 0.671230 0.040 Uiso 1 1 calc R U . . .
C53 C 0.74014(16) 0.44085(11) 0.62250(6) 0.0376(4) Uani 1 1 d . . . . .
H53A H 0.724746 0.486844 0.602309 0.045 Uiso 1 1 calc R U . . .
H53B H 0.807373 0.453351 0.643912 0.045 Uiso 1 1 calc R U . . .
C54 C 0.77208(17) 0.36967(14) 0.59168(8) 0.0516(5) Uani 1 1 d . . . . .
H54A H 0.780917 0.323303 0.612133 0.062 Uiso 1 1 calc R U . . .
H54B H 0.705453 0.359452 0.569535 0.062 Uiso 1 1 calc R U . . .
C55 C 0.88627(17) 0.37959(14) 0.56346(7) 0.0479(5) Uani 1 1 d . . . . .
H55A H 0.900343 0.332305 0.545075 0.072 Uiso 1 1 calc R U . . .
H55B H 0.953337 0.388405 0.585041 0.072 Uiso 1 1 calc R U . . .
H55C H 0.877708 0.424352 0.542315 0.072 Uiso 1 1 calc R U . . .
C56 C 0.68626(14) 0.51775(10) 0.71742(6) 0.0328(4) Uani 1 1 d . . . . .
H56A H 0.744693 0.546845 0.698759 0.039 Uiso 1 1 calc R U . . .
H56B H 0.652032 0.554781 0.740111 0.039 Uiso 1 1 calc R U . . .
C57 C 0.75234(14) 0.45295(11) 0.74514(6) 0.0346(4) Uani 1 1 d . . . . .
H57A H 0.788333 0.415902 0.722898 0.042 Uiso 1 1 calc R U . . .
H57B H 0.695174 0.423729 0.764342 0.042 Uiso 1 1 calc R U . . .
C58 C 0.85095(16) 0.48810(12) 0.77765(7) 0.0426(4) Uani 1 1 d . . . . .
H58A H 0.904823 0.520324 0.758671 0.051 Uiso 1 1 calc R U . . .
H58B H 0.814165 0.522489 0.801172 0.051 Uiso 1 1 calc R U . . .
C59 C 0.92350(17) 0.42376(14) 0.80321(7) 0.0491(5) Uani 1 1 d . . . . .
H59A H 0.969594 0.394531 0.780329 0.074 Uiso 1 1 calc R U . . .
H59B H 0.869528 0.388192 0.819156 0.074 Uiso 1 1 calc R U . . .
H59C H 0.977267 0.447860 0.826301 0.074 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
B1 N1 1.575(2) . ?
B1 N4 1.584(2) . ?
B1 C27 1.624(3) . ?
B1 C21 1.635(2) . ?
N1 C1 1.414(2) . ?
N1 N2 1.4280(16) . ?
N2 C7 1.396(2) . ?
N2 C33 1.468(2) . ?
N3 C7 1.289(2) . ?
N3 N4 1.3931(17) . ?
N4 C15 1.3916(19) . ?
N5 C52 1.517(2) . ?
N5 C44 1.518(2) . ?
N5 C48 1.5267(19) . ?
N5 C56 1.531(2) . ?
C1 C2 1.395(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.490(2) . ?
C8 C9 1.393(2) . ?
C8 C13 1.397(2) . ?
C9 C10 1.381(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(2) . ?
C11 C14 1.508(2) . ?
C12 C13 1.385(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.414(2) . ?
C15 C16 1.414(2) . ?
C16 C17 1.386(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.400(2) . ?
C21 C22 1.402(3) . ?
C22 C23 1.388(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.402(2) . ?
C27 C32 1.403(2) . ?
C28 C29 1.388(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.514(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.387(2) . ?
C34 C39 1.388(2) . ?
C35 C36 1.392(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.381(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C44 C45 1.512(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.526(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.513(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.521(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.528(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.514(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.524(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.519(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.511(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.517(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.527(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.517(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 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
N1 B1 N4 105.79(12) . . ?
N1 B1 C27 105.45(12) . . ?
N4 B1 C27 109.43(12) . . ?
N1 B1 C21 109.52(12) . . ?
N4 B1 C21 110.28(13) . . ?
C27 B1 C21 115.82(14) . . ?
C1 N1 N2 110.44(12) . . ?
C1 N1 B1 124.30(12) . . ?
N2 N1 B1 113.05(11) . . ?
C7 N2 N1 115.42(12) . . ?
C7 N2 C33 118.79(13) . . ?
N1 N2 C33 113.93(12) . . ?
C7 N3 N4 119.64(13) . . ?
C15 N4 N3 110.99(12) . . ?
C15 N4 B1 127.75(12) . . ?
N3 N4 B1 118.79(11) . . ?
C52 N5 C44 110.53(12) . . ?
C52 N5 C48 107.12(12) . . ?
C44 N5 C48 110.86(12) . . ?
C52 N5 C56 111.30(12) . . ?
C44 N5 C56 107.09(13) . . ?
C48 N5 C56 109.97(11) . . ?
C2 C1 C6 118.34(16) . . ?
C2 C1 N1 122.67(14) . . ?
C6 C1 N1 118.90(15) . . ?
C3 C2 C1 120.57(17) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.90(19) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.28(18) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.63(18) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 120.25(17) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
N3 C7 N2 127.57(13) . . ?
N3 C7 C8 115.67(14) . . ?
N2 C7 C8 116.47(13) . . ?
C9 C8 C13 117.90(14) . . ?
C9 C8 C7 120.52(14) . . ?
C13 C8 C7 121.58(14) . . ?
C10 C9 C8 120.91(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 121.44(16) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 117.51(14) . . ?
C12 C11 C14 120.83(16) . . ?
C10 C11 C14 121.62(16) . . ?
C13 C12 C11 121.63(16) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C8 120.55(15) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C20 121.84(14) . . ?
N4 C15 C16 122.24(13) . . ?
C20 C15 C16 115.92(13) . . ?
C17 C16 C15 121.44(14) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 121.59(15) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 117.41(14) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C20 C19 C18 121.96(15) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C15 121.40(15) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C26 C21 C22 116.31(15) . . ?
C26 C21 B1 123.90(17) . . ?
C22 C21 B1 119.78(15) . . ?
C23 C22 C21 122.42(18) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.51(17) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.6(2) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C28 C27 C32 115.55(16) . . ?
C28 C27 B1 123.78(14) . . ?
C32 C27 B1 120.15(14) . . ?
C29 C28 C27 122.30(15) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C30 C29 C28 120.33(16) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.08(18) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 119.78(16) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 122.93(16) . . ?
C31 C32 H32 118.5 . . ?
C27 C32 H32 118.5 . . ?
N2 C33 C34 113.77(13) . . ?
N2 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
N2 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C39 118.19(14) . . ?
C35 C34 C33 119.32(15) . . ?
C39 C34 C33 122.43(15) . . ?
C34 C35 C36 120.66(17) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.33(17) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 119.65(16) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 119.90(17) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C34 121.26(17) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C45 C44 N5 115.16(14) . . ?
C45 C44 H44A 108.5 . . ?
N5 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
N5 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C44 C45 C46 110.52(15) . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 112.50(18) . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 N5 114.97(13) . . ?
C49 C48 H48A 108.5 . . ?
N5 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
N5 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 C50 110.64(14) . . ?
C48 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C51 C50 C49 111.26(15) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 C53 115.61(14) . . ?
N5 C52 H52A 108.4 . . ?
C53 C52 H52A 108.4 . . ?
N5 C52 H52B 108.4 . . ?
C53 C52 H52B 108.4 . . ?
H52A C52 H52B 107.4 . . ?
C54 C53 C52 109.88(15) . . ?
C54 C53 H53A 109.7 . . ?
C52 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C52 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C55 C54 C53 114.49(18) . . ?
C55 C54 H54A 108.6 . . ?
C53 C54 H54A 108.6 . . ?
C55 C54 H54B 108.6 . . ?
C53 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N5 115.37(14) . . ?
C57 C56 H56A 108.4 . . ?
N5 C56 H56A 108.4 . . ?
C57 C56 H56B 108.4 . . ?
N5 C56 H56B 108.4 . . ?
H56A C56 H56B 107.5 . . ?
C56 C57 C58 111.11(15) . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 111.84(16) . . ?
C59 C58 H58A 109.2 . . ?
C57 C58 H58A 109.2 . . ?
C59 C58 H58B 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.047



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_mo_molan511_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1938709'
loop_
_audit_author_name
_audit_author_address
'Edwin Otten'
;University of Groningen
Netherlands
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H58 Al N4 Na O3'
_chemical_formula_weight         824.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.8381(8)
_cell_length_b                   16.7498(10)
_cell_length_c                   18.1161(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.559(4)
_cell_angle_gamma                90
_cell_volume                     4473.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3515
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      29.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   0.7205
_exptl_transmission_factor_max   0.7459
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            181202
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.958
_diffrn_reflns_theta_max         29.686
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12588
_reflns_number_gt                10500
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+2.3119P] 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         12588
_refine_ls_number_parameters     598
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.39164(2) 0.26690(2) 0.71875(2) 0.01451(7) Uani 1 1 d . . . . .
Na1 Na 0.36155(3) 0.30874(3) 0.46185(3) 0.02285(10) Uani 1 1 d . . . . .
O2 O 0.21228(6) 0.34108(6) 0.46161(5) 0.02551(18) Uani 1 1 d . . . . .
N1 N 0.48140(6) 0.19064(5) 0.70978(5) 0.01534(17) Uani 1 1 d . . . . .
N2 N 0.55112(6) 0.20732(5) 0.66233(5) 0.01430(16) Uani 1 1 d . . . . .
N3 N 0.45864(6) 0.29890(5) 0.58077(5) 0.01473(17) Uani 1 1 d . . . . .
N4 N 0.42682(6) 0.33542(5) 0.64246(5) 0.01529(17) Uani 1 1 d . . . . .
C1 C 0.49799(7) 0.12104(6) 0.75055(6) 0.01504(19) Uani 1 1 d . . . . .
C2 C 0.57179(7) 0.06975(6) 0.74367(6) 0.0173(2) Uani 1 1 d . . . . .
H2 H 0.612954 0.081689 0.708704 0.021 Uiso 1 1 calc R U . . .
C3 C 0.58492(8) 0.00153(7) 0.78783(7) 0.0211(2) Uani 1 1 d . . . . .
H3 H 0.635209 -0.032255 0.782555 0.025 Uiso 1 1 calc R U . . .
C4 C 0.52581(8) -0.01801(7) 0.83944(7) 0.0235(2) Uani 1 1 d . . . . .
H4 H 0.535279 -0.064587 0.869241 0.028 Uiso 1 1 calc R U . . .
C5 C 0.45247(8) 0.03227(7) 0.84641(6) 0.0218(2) Uani 1 1 d . . . . .
H5 H 0.411318 0.019513 0.881157 0.026 Uiso 1 1 calc R U . . .
C6 C 0.43860(7) 0.10054(7) 0.80353(6) 0.0179(2) Uani 1 1 d . . . . .
H6 H 0.388463 0.134176 0.809709 0.021 Uiso 1 1 calc R U . . .
C7 C 0.51459(7) 0.23990(6) 0.59183(6) 0.01381(18) Uani 1 1 d . . . . .
C8 C 0.54395(7) 0.19981(6) 0.52562(6) 0.01447(19) Uani 1 1 d . . . . .
C9 C 0.55650(8) 0.11710(6) 0.52632(6) 0.0189(2) Uani 1 1 d . . . . .
H9 H 0.549967 0.087625 0.570189 0.023 Uiso 1 1 calc R U . . .
C10 C 0.57849(8) 0.07763(7) 0.46320(7) 0.0212(2) Uani 1 1 d . . . . .
H10 H 0.585063 0.021208 0.464355 0.025 Uiso 1 1 calc R U . . .
C11 C 0.59111(7) 0.11887(7) 0.39828(6) 0.0187(2) Uani 1 1 d . . . . .
C12 C 0.58060(7) 0.20176(7) 0.39833(6) 0.0185(2) Uani 1 1 d . . . . .
H12 H 0.589614 0.231359 0.355045 0.022 Uiso 1 1 calc R U . . .
C13 C 0.55711(7) 0.24172(6) 0.46086(6) 0.0166(2) Uani 1 1 d . . . . .
H13 H 0.549940 0.298080 0.459505 0.020 Uiso 1 1 calc R U . . .
C14 C 0.61653(9) 0.07525(7) 0.33081(7) 0.0259(2) Uani 1 1 d . . . . .
H14A H 0.594242 0.105137 0.285904 0.039 Uiso 1 1 calc R U . . .
H14B H 0.589177 0.021922 0.328638 0.039 Uiso 1 1 calc R U . . .
H14C H 0.682676 0.070345 0.334062 0.039 Uiso 1 1 calc R U . . .
C15 C 0.39121(7) 0.41136(6) 0.62508(6) 0.01535(19) Uani 1 1 d . . . . .
C16 C 0.40990(7) 0.45484(6) 0.56185(6) 0.0171(2) Uani 1 1 d . . . . .
H16 H 0.447739 0.432211 0.528452 0.021 Uiso 1 1 calc R U . . .
C17 C 0.37328(8) 0.53072(7) 0.54803(7) 0.0214(2) Uani 1 1 d . . . . .
H17 H 0.385547 0.558570 0.504598 0.026 Uiso 1 1 calc R U . . .
C18 C 0.31924(8) 0.56655(7) 0.59635(7) 0.0231(2) Uani 1 1 d . . . . .
H18 H 0.294470 0.618238 0.586292 0.028 Uiso 1 1 calc R U . . .
C19 C 0.30217(8) 0.52489(7) 0.65997(7) 0.0220(2) Uani 1 1 d . . . . .
H19 H 0.266540 0.549046 0.694201 0.026 Uiso 1 1 calc R U . . .
C20 C 0.33652(7) 0.44869(7) 0.67392(6) 0.0193(2) Uani 1 1 d . . . . .
H20 H 0.323037 0.421074 0.717129 0.023 Uiso 1 1 calc R U . . .
C21 C 0.27053(7) 0.21805(7) 0.68999(6) 0.0180(2) Uani 1 1 d . . . . .
C22 C 0.26317(8) 0.13877(7) 0.66497(7) 0.0230(2) Uani 1 1 d . . . . .
H22 H 0.317191 0.108733 0.663185 0.028 Uiso 1 1 calc R U . . .
C23 C 0.18014(9) 0.10206(8) 0.64260(7) 0.0297(3) Uani 1 1 d . . . . .
H23 H 0.178123 0.048255 0.625905 0.036 Uiso 1 1 calc R U . . .
C24 C 0.10066(8) 0.14487(9) 0.64499(7) 0.0315(3) Uani 1 1 d . . . . .
H24 H 0.043742 0.120643 0.629514 0.038 Uiso 1 1 calc R U . . .
C25 C 0.10434(8) 0.22308(9) 0.66998(8) 0.0321(3) Uani 1 1 d . . . . .
H25 H 0.049890 0.252380 0.672183 0.038 Uiso 1 1 calc R U . . .
C26 C 0.18803(8) 0.25880(8) 0.69189(7) 0.0256(2) Uani 1 1 d . . . . .
H26 H 0.189319 0.312553 0.708705 0.031 Uiso 1 1 calc R U . . .
C27 C 0.39956(7) 0.32141(6) 0.81692(6) 0.0175(2) Uani 1 1 d . . . . .
C28 C 0.47144(8) 0.37240(7) 0.84309(7) 0.0234(2) Uani 1 1 d . . . . .
H28 H 0.519141 0.380743 0.813152 0.028 Uiso 1 1 calc R U . . .
C29 C 0.47510(9) 0.41112(8) 0.91144(8) 0.0299(3) Uani 1 1 d . . . . .
H29 H 0.524751 0.445207 0.927241 0.036 Uiso 1 1 calc R U . . .
C30 C 0.40654(9) 0.40011(8) 0.95652(7) 0.0303(3) Uani 1 1 d . . . . .
H30 H 0.409053 0.426528 1.003119 0.036 Uiso 1 1 calc R U . . .
C31 C 0.33455(9) 0.35039(9) 0.93309(7) 0.0287(3) Uani 1 1 d . . . . .
H31 H 0.287178 0.342524 0.963459 0.034 Uiso 1 1 calc R U . . .
C32 C 0.33180(8) 0.31178(8) 0.86450(6) 0.0222(2) Uani 1 1 d . . . . .
H32 H 0.282042 0.277567 0.849367 0.027 Uiso 1 1 calc R U . . .
C33 C 0.62228(7) 0.25940(7) 0.70148(6) 0.0168(2) Uani 1 1 d . . . . .
H33A H 0.642608 0.236397 0.750927 0.020 Uiso 1 1 calc R U . . .
H33B H 0.596261 0.312783 0.709146 0.020 Uiso 1 1 calc R U . . .
C34 C 0.70288(7) 0.26813(7) 0.65819(6) 0.0165(2) Uani 1 1 d . . . . .
C35 C 0.71405(8) 0.33591(7) 0.61583(7) 0.0221(2) Uani 1 1 d . . . . .
H35 H 0.669920 0.377193 0.613726 0.027 Uiso 1 1 calc R U . . .
C36 C 0.78911(9) 0.34438(8) 0.57626(7) 0.0260(2) Uani 1 1 d . . . . .
H36 H 0.795764 0.391161 0.547723 0.031 Uiso 1 1 calc R U . . .
C37 C 0.85297(8) 0.28517(9) 0.57871(7) 0.0286(3) Uani 1 1 d . . . . .
H37 H 0.904202 0.290783 0.552114 0.034 Uiso 1 1 calc R U . . .
C38 C 0.84244(9) 0.21698(10) 0.62021(9) 0.0372(3) Uani 1 1 d . . . . .
H38 H 0.886414 0.175620 0.621662 0.045 Uiso 1 1 calc R U . . .
C39 C 0.76793(8) 0.20867(8) 0.65977(8) 0.0298(3) Uani 1 1 d . . . . .
H39 H 0.761625 0.161720 0.688157 0.036 Uiso 1 1 calc R U . . .
C44A C 0.1695(2) 0.4042(2) 0.4982(3) 0.0261(8) Uani 0.73(2) 1 d . . P A 1
H44A H 0.161192 0.451877 0.465814 0.031 Uiso 0.73(2) 1 calc R U P A 1
H44B H 0.206432 0.419222 0.545090 0.031 Uiso 0.73(2) 1 calc R U P A 1
C44B C 0.1699(10) 0.3877(12) 0.5183(11) 0.051(4) Uani 0.27(2) 1 d . . P A 2
H44C H 0.199738 0.374407 0.568498 0.062 Uiso 0.27(2) 1 calc R U P A 2
H44D H 0.178138 0.445475 0.509824 0.062 Uiso 0.27(2) 1 calc R U P A 2
C45 C 0.07584(8) 0.36966(8) 0.51394(7) 0.0258(2) Uani 1 1 d . . . . .
H45A H 0.075642 0.357486 0.567397 0.031 Uiso 1 1 calc R U . A 1
H45B H 0.026258 0.407772 0.498458 0.031 Uiso 1 1 calc R U . A 1
C46 C 0.06550(9) 0.29317(8) 0.46710(7) 0.0277(3) Uani 1 1 d . . . . .
H46A H 0.075094 0.245006 0.498700 0.033 Uiso 1 1 calc R U . . .
H46B H 0.004828 0.290227 0.438145 0.033 Uiso 1 1 calc R U . . .
C47 C 0.13942(8) 0.30189(8) 0.41655(7) 0.0251(2) Uani 1 1 d . . . . .
H47A H 0.158886 0.249003 0.399812 0.030 Uiso 1 1 calc R U . . .
H47B H 0.118173 0.334532 0.372419 0.030 Uiso 1 1 calc R U . . .
O1 O 0.38968(6) 0.37957(5) 0.35896(5) 0.02818(19) Uani 1 1 d D . . . .
C40 C 0.33076(8) 0.44653(7) 0.34027(7) 0.0257(2) Uani 1 1 d D . . . .
H40A H 0.313197 0.472318 0.385672 0.031 Uiso 1 1 calc R U . . .
H40B H 0.275150 0.429497 0.308778 0.031 Uiso 1 1 calc R U . . .
C41 C 0.38629(8) 0.50305(7) 0.29817(7) 0.0253(2) Uani 1 1 d D . . . .
H41A H 0.428583 0.535124 0.332502 0.030 Uiso 1 1 calc R U . . .
H41B H 0.346875 0.539341 0.265641 0.030 Uiso 1 1 calc R U . . .
C42 C 0.43732(9) 0.44523(7) 0.25280(7) 0.0258(2) Uani 1 1 d D . . . .
H42A H 0.400435 0.430676 0.205713 0.031 Uiso 1 1 calc R U . . .
H42B H 0.495522 0.468452 0.241446 0.031 Uiso 1 1 calc R U . . .
C43 C 0.45309(8) 0.37314(8) 0.30403(7) 0.0252(2) Uani 1 1 d D . . . .
H43A H 0.442515 0.323057 0.275318 0.030 Uiso 1 1 calc R U . . .
H43B H 0.516232 0.372956 0.328556 0.030 Uiso 1 1 calc R U . . .
O3A O 0.3231(5) 0.1845(3) 0.4222(2) 0.0262(6) Uani 0.817(8) 1 d D U P B 3
C48A C 0.3275(2) 0.13959(16) 0.35481(14) 0.0280(5) Uani 0.817(8) 1 d D U P B 3
H48A H 0.388596 0.143774 0.338177 0.034 Uiso 0.817(8) 1 calc R U P B 3
H48B H 0.282185 0.159584 0.314721 0.034 Uiso 0.817(8) 1 calc R U P B 3
C49A C 0.30688(17) 0.05347(11) 0.37425(11) 0.0314(6) Uani 0.817(8) 1 d D U P B
3
H49A H 0.274978 0.025052 0.330993 0.038 Uiso 0.817(8) 1 calc R U P B 3
H49B H 0.363046 0.024076 0.392121 0.038 Uiso 0.817(8) 1 calc R U P B 3
C50A C 0.2464(2) 0.06333(17) 0.43539(19) 0.0372(6) Uani 0.817(8) 1 d D U P B 3
H50A H 0.247792 0.015255 0.467283 0.045 Uiso 0.817(8) 1 calc R U P B 3
H50B H 0.182995 0.074647 0.414899 0.045 Uiso 0.817(8) 1 calc R U P B 3
C51A C 0.2891(4) 0.1342(3) 0.47761(19) 0.0333(8) Uani 0.817(8) 1 d D U P B 3
H51A H 0.243490 0.163166 0.503257 0.040 Uiso 0.817(8) 1 calc R U P B 3
H51B H 0.339109 0.116853 0.515014 0.040 Uiso 0.817(8) 1 calc R U P B 3
O3B O 0.331(2) 0.1775(13) 0.4249(12) 0.039(4) Uani 0.183(8) 1 d D U P B 4
C48B C 0.3323(12) 0.1176(10) 0.3675(11) 0.063(5) Uani 0.183(8) 1 d D U P B 4
H48C H 0.393145 0.093069 0.368750 0.075 Uiso 0.183(8) 1 calc R U P B 4
H48D H 0.315094 0.141036 0.317774 0.075 Uiso 0.183(8) 1 calc R U P B 4
C49B C 0.2643(13) 0.0577(8) 0.3854(9) 0.074(4) Uani 0.183(8) 1 d D U P B 4
H49C H 0.210257 0.060211 0.347993 0.088 Uiso 0.183(8) 1 calc R U P B 4
H49D H 0.290413 0.003371 0.384318 0.088 Uiso 0.183(8) 1 calc R U P B 4
C50B C 0.2381(10) 0.0746(9) 0.4596(10) 0.051(3) Uani 0.183(8) 1 d D U P B 4
H50C H 0.247279 0.026986 0.492039 0.061 Uiso 0.183(8) 1 calc R U P B 4
H50D H 0.173668 0.090929 0.456473 0.061 Uiso 0.183(8) 1 calc R U P B 4
C51B C 0.2995(17) 0.1416(15) 0.4889(11) 0.039(4) Uani 0.183(8) 1 d D U P B 4
H51C H 0.265807 0.181016 0.515853 0.047 Uiso 0.183(8) 1 calc R U P B 4
H51D H 0.350988 0.120925 0.523087 0.047 Uiso 0.183(8) 1 calc R U P B 4


_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 1.8659(9) . ?
Al1 N4 1.9144(10) . ?
Al1 C21 1.9892(11) . ?
Al1 C27 1.9905(12) . ?
Na1 O3A 2.253(4) . ?
Na1 O2 2.2797(10) . ?
Na1 O1 2.2878(10) . ?
Na1 O3B 2.327(18) . ?
Na1 N3 2.4566(10) . ?
Na1 C51B 3.00(2) . ?
Na1 C16 3.0803(12) . ?
Na1 C13 3.1133(12) . ?
O2 C44A 1.433(4) . ?
O2 C47 1.4369(15) . ?
O2 C44B 1.486(12) . ?
N1 C1 1.3868(13) . ?
N1 N2 1.4459(12) . ?
N2 C7 1.4368(13) . ?
N2 C33 1.4859(13) . ?
N3 C7 1.2915(13) . ?
N3 N4 1.4023(12) . ?
N4 C15 1.3993(13) . ?
C1 C2 1.4085(15) . ?
C1 C6 1.4174(14) . ?
C2 C3 1.3958(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.3921(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3932(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3845(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.4827(14) . ?
C8 C9 1.3977(14) . ?
C8 C13 1.4000(14) . ?
C9 C10 1.3914(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.3950(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.3970(15) . ?
C11 C14 1.5084(16) . ?
C12 C13 1.3939(15) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.4114(15) . ?
C15 C20 1.4129(15) . ?
C16 C17 1.3937(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.3891(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.3951(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.3869(16) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.4034(17) . ?
C21 C26 1.4054(16) . ?
C22 C23 1.3951(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3946(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.4057(16) . ?
C27 C32 1.4065(16) . ?
C28 C29 1.3933(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.3972(17) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.5102(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.3850(16) . ?
C34 C35 1.3910(15) . ?
C35 C36 1.3990(16) . ?
C35 H35 0.9500 . ?
C36 C37 1.3688(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.3861(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.3915(17) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C44A C45 1.562(4) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44B C45 1.421(13) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45 C46 1.5347(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.5141(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
O1 C40 1.4385(14) . ?
O1 C43 1.4497(14) . ?
C40 C41 1.5166(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.5262(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.5246(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O3A C48A 1.442(3) . ?
O3A C51A 1.444(3) . ?
C48A C49A 1.524(3) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.512(3) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A C51A 1.512(4) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
O3B C51B 1.432(14) . ?
O3B C48B 1.446(14) . ?
C48B C49B 1.484(13) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.469(13) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.504(12) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N4 95.24(4) . . ?
N1 Al1 C21 109.15(5) . . ?
N4 Al1 C21 111.72(4) . . ?
N1 Al1 C27 114.96(4) . . ?
N4 Al1 C27 112.15(4) . . ?
C21 Al1 C27 112.46(5) . . ?
O3A Na1 O2 90.48(18) . . ?
O3A Na1 O1 106.40(9) . . ?
O2 Na1 O1 98.21(4) . . ?
O2 Na1 O3B 93.9(8) . . ?
O1 Na1 O3B 107.6(5) . . ?
O3A Na1 N3 108.61(16) . . ?
O2 Na1 N3 119.34(4) . . ?
O1 Na1 N3 127.30(4) . . ?
O3B Na1 N3 105.3(8) . . ?
O2 Na1 C51B 84.6(6) . . ?
O1 Na1 C51B 134.7(3) . . ?
O3B Na1 C51B 27.6(4) . . ?
N3 Na1 C51B 87.4(4) . . ?
O3A Na1 C16 162.66(10) . . ?
O2 Na1 C16 88.47(3) . . ?
O1 Na1 C16 90.87(4) . . ?
O3B Na1 C16 160.8(6) . . ?
N3 Na1 C16 57.57(3) . . ?
C51B Na1 C16 134.4(3) . . ?
O3A Na1 C13 82.37(18) . . ?
O2 Na1 C13 172.60(4) . . ?
O1 Na1 C13 85.72(3) . . ?
O3B Na1 C13 78.9(8) . . ?
N3 Na1 C13 61.79(3) . . ?
C51B Na1 C13 88.2(6) . . ?
C16 Na1 C13 97.77(3) . . ?
C44A O2 C47 104.79(16) . . ?
C47 O2 C44B 106.4(6) . . ?
C44A O2 Na1 130.97(15) . . ?
C47 O2 Na1 124.08(7) . . ?
C44B O2 Na1 127.7(7) . . ?
C1 N1 N2 112.56(8) . . ?
C1 N1 Al1 127.89(7) . . ?
N2 N1 Al1 119.06(6) . . ?
C7 N2 N1 112.28(8) . . ?
C7 N2 C33 112.13(8) . . ?
N1 N2 C33 110.32(8) . . ?
C7 N3 N4 118.64(9) . . ?
C7 N3 Na1 119.31(7) . . ?
N4 N3 Na1 116.90(6) . . ?
C15 N4 N3 111.72(8) . . ?
C15 N4 Al1 125.47(7) . . ?
N3 N4 Al1 117.27(7) . . ?
N1 C1 C2 123.92(9) . . ?
N1 C1 C6 118.56(9) . . ?
C2 C1 C6 117.51(10) . . ?
C3 C2 C1 120.50(10) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 121.34(11) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.51(10) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 121.06(11) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 121.07(10) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
N3 C7 N2 126.79(9) . . ?
N3 C7 C8 117.66(9) . . ?
N2 C7 C8 115.54(9) . . ?
C9 C8 C13 118.25(10) . . ?
C9 C8 C7 119.52(9) . . ?
C13 C8 C7 122.20(9) . . ?
C10 C9 C8 120.47(10) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.61(10) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 117.77(10) . . ?
C10 C11 C14 120.89(10) . . ?
C12 C11 C14 121.34(10) . . ?
C13 C12 C11 121.06(10) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 120.80(10) . . ?
C12 C13 Na1 119.84(7) . . ?
C8 C13 Na1 87.51(6) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
Na1 C13 H13 62.6 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 123.19(9) . . ?
N4 C15 C20 119.37(10) . . ?
C16 C15 C20 117.39(10) . . ?
C17 C16 C15 120.51(10) . . ?
C17 C16 Na1 123.99(8) . . ?
C15 C16 Na1 90.75(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
Na1 C16 H16 54.8 . . ?
C18 C17 C16 121.47(11) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.48(10) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C19 C18 120.87(11) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 121.24(11) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 C26 115.57(10) . . ?
C22 C21 Al1 120.56(8) . . ?
C26 C21 Al1 123.86(9) . . ?
C23 C22 C21 122.98(12) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C24 C23 C22 119.31(13) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 119.87(12) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.95(12) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 122.31(13) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
C28 C27 C32 115.52(10) . . ?
C28 C27 Al1 123.03(8) . . ?
C32 C27 Al1 121.44(8) . . ?
C29 C28 C27 122.26(11) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C30 C29 C28 120.29(12) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.47(12) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 119.67(12) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C27 122.80(11) . . ?
C31 C32 H32 118.6 . . ?
C27 C32 H32 118.6 . . ?
N2 C33 C34 111.75(9) . . ?
N2 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
N2 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C39 C34 C35 118.14(10) . . ?
C39 C34 C33 120.73(10) . . ?
C35 C34 C33 121.12(10) . . ?
C34 C35 C36 121.17(11) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.91(11) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.61(11) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 120.48(12) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 120.68(12) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
O2 C44A C45 105.2(3) . . ?
O2 C44A H44A 110.7 . . ?
C45 C44A H44A 110.7 . . ?
O2 C44A H44B 110.7 . . ?
C45 C44A H44B 110.7 . . ?
H44A C44A H44B 108.8 . . ?
C45 C44B O2 109.9(8) . . ?
C45 C44B H44C 109.7 . . ?
O2 C44B H44C 109.7 . . ?
C45 C44B H44D 109.7 . . ?
O2 C44B H44D 109.7 . . ?
H44C C44B H44D 108.2 . . ?
C44B C45 C46 104.1(5) . . ?
C46 C45 C44A 104.05(18) . . ?
C46 C45 H45A 110.9 . . ?
C44A C45 H45A 110.9 . . ?
C46 C45 H45B 110.9 . . ?
C44A C45 H45B 110.9 . . ?
H45A C45 H45B 109.0 . . ?
C47 C46 C45 102.73(10) . . ?
C47 C46 H46A 111.2 . . ?
C45 C46 H46A 111.2 . . ?
C47 C46 H46B 111.2 . . ?
C45 C46 H46B 111.2 . . ?
H46A C46 H46B 109.1 . . ?
O2 C47 C46 104.51(9) . . ?
O2 C47 H47A 110.9 . . ?
C46 C47 H47A 110.9 . . ?
O2 C47 H47B 110.9 . . ?
C46 C47 H47B 110.9 . . ?
H47A C47 H47B 108.9 . . ?
C40 O1 C43 108.72(9) . . ?
C40 O1 Na1 115.70(7) . . ?
C43 O1 Na1 135.56(7) . . ?
O1 C40 C41 104.75(10) . . ?
O1 C40 H40A 110.8 . . ?
C41 C40 H40A 110.8 . . ?
O1 C40 H40B 110.8 . . ?
C41 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C40 C41 C42 101.89(10) . . ?
C40 C41 H41A 111.4 . . ?
C42 C41 H41A 111.4 . . ?
C40 C41 H41B 111.4 . . ?
C42 C41 H41B 111.4 . . ?
H41A C41 H41B 109.3 . . ?
C43 C42 C41 103.06(10) . . ?
C43 C42 H42A 111.2 . . ?
C41 C42 H42A 111.2 . . ?
C43 C42 H42B 111.2 . . ?
C41 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
O1 C43 C42 107.01(9) . . ?
O1 C43 H43A 110.3 . . ?
C42 C43 H43A 110.3 . . ?
O1 C43 H43B 110.3 . . ?
C42 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
C48A O3A C51A 109.7(3) . . ?
C48A O3A Na1 135.8(2) . . ?
C51A O3A Na1 114.4(2) . . ?
O3A C48A C49A 105.6(2) . . ?
O3A C48A H48A 110.6 . . ?
C49A C48A H48A 110.6 . . ?
O3A C48A H48B 110.6 . . ?
C49A C48A H48B 110.6 . . ?
H48A C48A H48B 108.8 . . ?
C50A C49A C48A 102.56(17) . . ?
C50A C49A H49A 111.3 . . ?
C48A C49A H49A 111.3 . . ?
C50A C49A H49B 111.3 . . ?
C48A C49A H49B 111.3 . . ?
H49A C49A H49B 109.2 . . ?
C49A C50A C51A 102.0(2) . . ?
C49A C50A H50A 111.4 . . ?
C51A C50A H50A 111.4 . . ?
C49A C50A H50B 111.4 . . ?
C51A C50A H50B 111.4 . . ?
H50A C50A H50B 109.2 . . ?
O3A C51A C50A 105.4(2) . . ?
O3A C51A H51A 110.7 . . ?
C50A C51A H51A 110.7 . . ?
O3A C51A H51B 110.7 . . ?
C50A C51A H51B 110.7 . . ?
H51A C51A H51B 108.8 . . ?
C51B O3B C48B 108.7(13) . . ?
C51B O3B Na1 103.5(12) . . ?
C48B O3B Na1 147.7(13) . . ?
O3B C48B C49B 104.5(12) . . ?
O3B C48B H48C 110.9 . . ?
C49B C48B H48C 110.9 . . ?
O3B C48B H48D 110.9 . . ?
C49B C48B H48D 110.9 . . ?
H48C C48B H48D 108.9 . . ?
C50B C49B C48B 109.1(10) . . ?
C50B C49B H49C 109.9 . . ?
C48B C49B H49C 109.9 . . ?
C50B C49B H49D 109.9 . . ?
C48B C49B H49D 109.9 . . ?
H49C C49B H49D 108.3 . . ?
C49B C50B C51B 104.6(10) . . ?
C49B C50B H50C 110.8 . . ?
C51B C50B H50C 110.8 . . ?
C49B C50B H50D 110.8 . . ?
C51B C50B H50D 110.8 . . ?
H50C C50B H50D 108.9 . . ?
O3B C51B C50B 105.7(12) . . ?
O3B C51B Na1 48.9(9) . . ?
C50B C51B Na1 145.4(15) . . ?
O3B C51B H51C 110.6 . . ?
C50B C51B H51C 110.6 . . ?
Na1 C51B H51C 69.0 . . ?
O3B C51B H51D 110.6 . . ?
C50B C51B H51D 110.6 . . ?
Na1 C51B H51D 101.5 . . ?
H51C C51B H51D 108.7 . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.046


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
