# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_FO7373_1b
_database_code_depnum_ccdc_archive 'CCDC 2152421'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-05-16 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         'C56 H52 Mg N2 O2, C4 H8 O'
_chemical_formula_sum            'C60 H60 Mg N2 O3'
_chemical_formula_weight         881.41

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'
Mg Mg 0.0486 0.0363 '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                   21.6285(5)
_cell_length_b                   10.8549(2)
_cell_length_c                   21.1559(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.708(1)
_cell_angle_gamma                90
_cell_volume                     4825.40(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    28122
_cell_measurement_theta_min      1.982
_cell_measurement_theta_max      27.484

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28122
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10982
_reflns_number_gt                8168
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0343P)²+6.5790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10982
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Mg1 Mg 0.30905(3) 0.63689(7) 0.55240(4) 0.02012(17) Uani 1 1 d . . . . .
O1 O 0.30846(7) 0.45365(15) 0.57144(8) 0.0241(4) Uani 1 1 d . . . . .
O2 O 0.27252(7) 0.62829(17) 0.45443(8) 0.0255(4) Uani 1 1 d . . . . .
N1 N 0.39920(8) 0.67808(19) 0.55339(10) 0.0207(4) Uani 1 1 d . . . . .
N2 N 0.23376(9) 0.68724(19) 0.58554(10) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.46031(10) 0.6669(2) 0.58836(11) 0.0175(4) Uani 1 1 d . . . . .
C2 C 0.47558(10) 0.6268(2) 0.65464(10) 0.0175(4) Uani 1 1 d . . . . .
C3 C 0.53858(10) 0.6154(2) 0.68921(11) 0.0192(5) Uani 1 1 d . . . . .
H3A H 0.547062 0.587318 0.732964 0.023 Uiso 1 1 calc R U . . .
C4 C 0.58993(10) 0.6435(2) 0.66218(11) 0.0189(5) Uani 1 1 d . . . . .
C5 C 0.57516(10) 0.6842(2) 0.59758(10) 0.0173(4) Uani 1 1 d . . . . .
H5A H 0.609015 0.706034 0.578210 0.021 Uiso 1 1 calc R U . . .
C6 C 0.51335(10) 0.6941(2) 0.56076(11) 0.0172(4) Uani 1 1 d . . . . .
C7 C 0.42484(10) 0.5967(2) 0.68898(10) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.37773(11) 0.6820(3) 0.69298(11) 0.0261(5) Uani 1 1 d . . . . .
H8A H 0.377385 0.760399 0.672893 0.031 Uiso 1 1 calc R U . . .
C9 C 0.33116(12) 0.6533(3) 0.72618(13) 0.0357(7) Uani 1 1 d . . . . .
H9A H 0.299239 0.712088 0.728571 0.043 Uiso 1 1 calc R U . . .
C10 C 0.33123(13) 0.5399(3) 0.75560(13) 0.0405(7) Uani 1 1 d . . . . .
H10A H 0.298971 0.520253 0.777579 0.049 Uiso 1 1 calc R U . . .
C11 C 0.37833(14) 0.4546(3) 0.75314(14) 0.0385(7) Uani 1 1 d . . . . .
H11A H 0.378894 0.377152 0.774179 0.046 Uiso 1 1 calc R U . . .
C12 C 0.42467(11) 0.4828(2) 0.71982(12) 0.0263(5) Uani 1 1 d . . . . .
H12A H 0.456668 0.423858 0.717962 0.032 Uiso 1 1 calc R U . . .
C13 C 0.65670(10) 0.6339(2) 0.70066(11) 0.0210(5) Uani 1 1 d . . . . .
C14 C 0.67465(11) 0.5504(2) 0.75229(12) 0.0275(5) Uani 1 1 d . . . . .
H14A H 0.643724 0.496288 0.762188 0.033 Uiso 1 1 calc R U . . .
C15 C 0.73702(12) 0.5455(3) 0.78924(13) 0.0333(6) Uani 1 1 d . . . . .
H15A H 0.748333 0.488203 0.824027 0.040 Uiso 1 1 calc R U . . .
C16 C 0.78266(12) 0.6237(3) 0.77553(13) 0.0342(6) Uani 1 1 d . . . . .
H16A H 0.825214 0.620747 0.800932 0.041 Uiso 1 1 calc R U . . .
C17 C 0.76580(11) 0.7060(3) 0.72458(13) 0.0317(6) Uani 1 1 d . . . . .
H17A H 0.796967 0.759969 0.715055 0.038 Uiso 1 1 calc R U . . .
C18 C 0.70390(10) 0.7107(2) 0.68724(12) 0.0242(5) Uani 1 1 d . . . . .
H18A H 0.693339 0.766929 0.651926 0.029 Uiso 1 1 calc R U . . .
C19 C 0.50156(10) 0.7343(2) 0.49145(11) 0.0179(4) Uani 1 1 d . . . . .
C20 C 0.51729(12) 0.8530(2) 0.47630(12) 0.0301(6) Uani 1 1 d . . . . .
H20A H 0.536637 0.907856 0.510230 0.036 Uiso 1 1 calc R U . . .
C21 C 0.50499(14) 0.8924(3) 0.41191(14) 0.0411(7) Uani 1 1 d . . . . .
H21A H 0.515561 0.974093 0.402244 0.049 Uiso 1 1 calc R U . . .
C22 C 0.47751(12) 0.8134(3) 0.36205(13) 0.0349(6) Uani 1 1 d . . . . .
H22A H 0.469101 0.840412 0.318128 0.042 Uiso 1 1 calc R U . . .
C23 C 0.46231(11) 0.6947(2) 0.37645(12) 0.0262(5) Uani 1 1 d . . . . .
H23A H 0.443656 0.639813 0.342261 0.031 Uiso 1 1 calc R U . . .
C24 C 0.47414(10) 0.6551(2) 0.44063(11) 0.0215(5) Uani 1 1 d . . . . .
H24A H 0.463452 0.573321 0.450001 0.026 Uiso 1 1 calc R U . . .
C25 C 0.18892(10) 0.7739(2) 0.58735(11) 0.0183(5) Uani 1 1 d . . . . .
C26 C 0.18545(10) 0.8887(2) 0.55326(11) 0.0189(5) Uani 1 1 d . . . . .
C27 C 0.13988(10) 0.9769(2) 0.55812(11) 0.0192(5) Uani 1 1 d . . . . .
H27A H 0.138155 1.051085 0.533914 0.023 Uiso 1 1 calc R U . . .
C28 C 0.09669(10) 0.9606(2) 0.59713(11) 0.0200(5) Uani 1 1 d . . . . .
C29 C 0.09879(10) 0.8478(2) 0.62926(11) 0.0201(5) Uani 1 1 d . . . . .
H29A H 0.069714 0.833862 0.655850 0.024 Uiso 1 1 calc R U . . .
C30 C 0.14144(10) 0.7555(2) 0.62403(11) 0.0188(5) Uani 1 1 d . . . . .
C31 C 0.23042(10) 0.9196(2) 0.51216(11) 0.0193(5) Uani 1 1 d . . . . .
C32 C 0.29618(10) 0.9148(2) 0.53616(12) 0.0219(5) Uani 1 1 d . . . . .
H32A H 0.313160 0.888326 0.579609 0.026 Uiso 1 1 calc R U . . .
C33 C 0.33739(11) 0.9480(2) 0.49762(13) 0.0261(5) Uani 1 1 d . . . . .
H33A H 0.382069 0.943299 0.514871 0.031 Uiso 1 1 calc R U . . .
C34 C 0.31387(12) 0.9880(2) 0.43433(13) 0.0297(6) Uani 1 1 d . . . . .
H34A H 0.342135 1.010689 0.408129 0.036 Uiso 1 1 calc R U . . .
C35 C 0.24859(12) 0.9945(2) 0.40964(12) 0.0292(6) Uani 1 1 d . . . . .
H35A H 0.232008 1.022818 0.366461 0.035 Uiso 1 1 calc R U . . .
C36 C 0.20732(11) 0.9598(2) 0.44771(12) 0.0230(5) Uani 1 1 d . . . . .
H36A H 0.162701 0.963209 0.429885 0.028 Uiso 1 1 calc R U . . .
C37 C 0.04902(10) 1.0555(2) 0.60292(12) 0.0212(5) Uani 1 1 d . . . . .
C38 C 0.01851(10) 1.1261(2) 0.54936(12) 0.0243(5) Uani 1 1 d . . . . .
H38A H 0.029730 1.115746 0.508903 0.029 Uiso 1 1 calc R U . . .
C39 C -0.02810(11) 1.2114(2) 0.55450(14) 0.0299(6) Uani 1 1 d . . . . .
H39A H -0.048974 1.257634 0.517453 0.036 Uiso 1 1 calc R U . . .
C40 C -0.04412(11) 1.2290(3) 0.61337(14) 0.0335(6) Uani 1 1 d . . . . .
H40A H -0.075663 1.287831 0.616874 0.040 Uiso 1 1 calc R U . . .
C41 C -0.01417(12) 1.1609(3) 0.66708(15) 0.0337(6) Uani 1 1 d . . . . .
H41A H -0.024966 1.173281 0.707602 0.040 Uiso 1 1 calc R U . . .
C42 C 0.03170(11) 1.0744(2) 0.66195(13) 0.0264(5) Uani 1 1 d . . . . .
H42A H 0.051655 1.027370 0.699040 0.032 Uiso 1 1 calc R U . . .
C43 C 0.13372(10) 0.6331(2) 0.65324(11) 0.0193(5) Uani 1 1 d . . . . .
C44 C 0.13392(10) 0.6212(2) 0.71904(11) 0.0236(5) Uani 1 1 d . . . . .
H44A H 0.143895 0.690457 0.747053 0.028 Uiso 1 1 calc R U . . .
C45 C 0.11967(11) 0.5091(3) 0.74396(12) 0.0293(6) Uani 1 1 d . . . . .
H45A H 0.119690 0.502463 0.788746 0.035 Uiso 1 1 calc R U . . .
C46 C 0.10549(11) 0.4072(2) 0.70409(13) 0.0308(6) Uani 1 1 d . . . . .
H46A H 0.095382 0.330889 0.721245 0.037 Uiso 1 1 calc R U . . .
C47 C 0.10608(11) 0.4168(2) 0.63864(13) 0.0277(5) Uani 1 1 d . . . . .
H47A H 0.096853 0.346738 0.611086 0.033 Uiso 1 1 calc R U . . .
C48 C 0.12011(10) 0.5283(2) 0.61377(12) 0.0217(5) Uani 1 1 d . . . . .
H48A H 0.120529 0.533919 0.569059 0.026 Uiso 1 1 calc R U . . .
C49 C 0.35894(12) 0.3732(3) 0.56071(16) 0.0378(7) Uani 1 1 d . . . . .
H49A H 0.401404 0.405853 0.582404 0.045 Uiso 0.719(8) 1 calc R U P A 1
H49B H 0.356572 0.363175 0.513680 0.045 Uiso 0.719(8) 1 calc R U P A 1
H49C H 0.389053 0.350040 0.601972 0.045 Uiso 0.281(8) 1 calc R U P A 2
H49D H 0.382560 0.410341 0.530704 0.045 Uiso 0.281(8) 1 calc R U P A 2
C50 C 0.34533(19) 0.2485(4) 0.5920(2) 0.0411(13) Uani 0.719(8) 1 d . . P A 1
H50A H 0.363501 0.177581 0.573183 0.049 Uiso 0.719(8) 1 calc R U P A 1
H50B H 0.361916 0.248926 0.639845 0.049 Uiso 0.719(8) 1 calc R U P A 1
C50A C 0.3181(5) 0.2648(10) 0.5299(7) 0.048(4) Uani 0.281(8) 1 d . . P A 2
H50C H 0.294212 0.284530 0.485037 0.058 Uiso 0.281(8) 1 calc R U P A 2
H50D H 0.344349 0.190462 0.528882 0.058 Uiso 0.281(8) 1 calc R U P A 2
C51 C 0.27451(15) 0.2472(3) 0.57357(17) 0.0444(7) Uani 1 1 d . . . . .
H51A H 0.257174 0.189049 0.601032 0.053 Uiso 0.719(8) 1 calc R U P A 1
H51B H 0.258383 0.224427 0.527281 0.053 Uiso 0.719(8) 1 calc R U P A 1
H51C H 0.296155 0.205668 0.614494 0.053 Uiso 0.281(8) 1 calc R U P A 2
H51D H 0.236409 0.199149 0.552124 0.053 Uiso 0.281(8) 1 calc R U P A 2
C52 C 0.25748(12) 0.3786(2) 0.58570(14) 0.0303(6) Uani 1 1 d . . . . .
H52A H 0.215960 0.401340 0.556843 0.036 Uiso 1 1 calc R U . . .
H52B H 0.255023 0.389691 0.631487 0.036 Uiso 1 1 calc R U . . .
C53 C 0.30339(12) 0.6455(3) 0.40076(12) 0.0306(6) Uani 1 1 d . . . . .
H53A H 0.327380 0.570704 0.394300 0.037 Uiso 1 1 calc R U . . .
H53B H 0.333066 0.716246 0.409268 0.037 Uiso 1 1 calc R U . . .
C54 C 0.24977(12) 0.6695(3) 0.34201(12) 0.0328(6) Uani 1 1 d . . . . .
H54A H 0.260781 0.641017 0.301598 0.039 Uiso 1 1 calc R U . . .
H54B H 0.238888 0.758230 0.337840 0.039 Uiso 1 1 calc R U . . .
C55 C 0.19573(12) 0.5946(3) 0.35648(13) 0.0353(6) Uani 1 1 d . . . . .
H55A H 0.199561 0.506569 0.345815 0.042 Uiso 1 1 calc R U . . .
H55B H 0.153929 0.626001 0.331988 0.042 Uiso 1 1 calc R U . . .
C56 C 0.20436(11) 0.6132(3) 0.42907(13) 0.0327(6) Uani 1 1 d . . . . .
H56A H 0.181132 0.687323 0.437945 0.039 Uiso 1 1 calc R U . . .
H56B H 0.188582 0.540795 0.449010 0.039 Uiso 1 1 calc R U . . .
O1T O 0.11190(10) 0.3681(2) 0.46386(11) 0.0543(6) Uani 1 1 d . . . . .
C1T C 0.12882(19) 0.2769(4) 0.42416(19) 0.0657(11) Uani 1 1 d . . . . .
H1TA H 0.128844 0.195064 0.444825 0.079 Uiso 1 1 calc R U . . .
H1TB H 0.172072 0.293055 0.418036 0.079 Uiso 1 1 calc R U . . .
C2T C 0.08169(17) 0.2787(5) 0.3600(2) 0.0891(17) Uani 1 1 d . . . . .
H2TA H 0.054529 0.204165 0.354467 0.107 Uiso 1 1 calc R U . . .
H2TB H 0.103460 0.282923 0.323859 0.107 Uiso 1 1 calc R U . . .
C3T C 0.04253(13) 0.3935(3) 0.36208(15) 0.0465(8) Uani 1 1 d . . . . .
H3TA H 0.059651 0.464960 0.342667 0.056 Uiso 1 1 calc R U . . .
H3TB H -0.002622 0.380840 0.339447 0.056 Uiso 1 1 calc R U . . .
C4T C 0.05017(14) 0.4094(3) 0.43327(15) 0.0433(7) Uani 1 1 d . . . . .
H4TA H 0.045048 0.497189 0.443713 0.052 Uiso 1 1 calc R U . . .
H4TB H 0.017764 0.360587 0.448345 0.052 Uiso 1 1 calc R U . . .
H1N2 H 0.2275(11) 0.627(2) 0.6103(12) 0.020(7) Uiso 1 1 d . . . . .
H1N1 H 0.3990(13) 0.710(3) 0.5138(15) 0.037(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
Mg1 N1 1.9958(19) . ?
Mg1 N2 1.996(2) . ?
Mg1 O1 2.0300(18) . ?
Mg1 O2 2.0378(18) . ?
Mg1 H1N2 2.38(3) . ?
Mg1 H1N1 2.42(3) . ?
O1 C49 1.457(3) . ?
O1 C52 1.459(3) . ?
O2 C56 1.454(3) . ?
O2 C53 1.459(3) . ?
N1 C1 1.358(3) . ?
N1 H1N1 0.91(3) . ?
N2 C25 1.358(3) . ?
N2 H1N2 0.87(3) . ?
C1 C2 1.430(3) . ?
C1 C6 1.436(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.489(3) . ?
C3 C4 1.398(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(3) . ?
C4 C13 1.484(3) . ?
C5 C6 1.383(3) . ?
C5 H5A 0.9500 . ?
C6 C19 1.493(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.399(3) . ?
C8 C9 1.393(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.389(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.398(3) . ?
C13 C14 1.402(3) . ?
C14 C15 1.391(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(3) . ?
C19 C24 1.395(3) . ?
C20 C21 1.392(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.433(3) . ?
C25 C30 1.440(3) . ?
C26 C27 1.395(3) . ?
C26 C31 1.488(3) . ?
C27 C28 1.397(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.396(3) . ?
C28 C37 1.483(3) . ?
C29 C30 1.384(3) . ?
C29 H29A 0.9500 . ?
C30 C43 1.491(3) . ?
C31 C32 1.393(3) . ?
C31 C36 1.406(3) . ?
C32 C33 1.391(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.397(3) . ?
C37 C42 1.401(3) . ?
C38 C39 1.392(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.383(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.381(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.389(3) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.397(3) . ?
C43 C48 1.401(3) . ?
C44 C45 1.390(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.381(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.392(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.382(3) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50A 1.522(11) . ?
C49 C50 1.566(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C50 C51 1.488(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50A C51 1.481(11) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C51 C52 1.510(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.508(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.513(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.516(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O1T C1T 1.402(4) . ?
O1T C4T 1.412(3) . ?
C1T C2T 1.492(6) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T C3T 1.513(5) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T C4T 1.486(4) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 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 Mg1 N2 144.23(9) . . ?
N1 Mg1 O1 105.63(8) . . ?
N2 Mg1 O1 98.89(8) . . ?
N1 Mg1 O2 99.40(8) . . ?
N2 Mg1 O2 102.59(8) . . ?
O1 Mg1 O2 97.92(8) . . ?
N1 Mg1 H1N2 147.9(6) . . ?
N2 Mg1 H1N2 20.6(6) . . ?
O1 Mg1 H1N2 79.3(7) . . ?
O2 Mg1 H1N2 111.5(6) . . ?
N1 Mg1 H1N1 21.0(7) . . ?
N2 Mg1 H1N1 144.9(7) . . ?
O1 Mg1 H1N1 115.6(7) . . ?
O2 Mg1 H1N1 79.7(7) . . ?
H1N2 Mg1 H1N1 160.8(9) . . ?
C49 O1 C52 109.18(19) . . ?
C49 O1 Mg1 121.07(15) . . ?
C52 O1 Mg1 128.96(14) . . ?
C56 O2 C53 109.77(18) . . ?
C56 O2 Mg1 119.70(14) . . ?
C53 O2 Mg1 130.32(14) . . ?
C1 N1 Mg1 143.88(17) . . ?
C1 N1 H1N1 109.2(18) . . ?
Mg1 N1 H1N1 106.6(18) . . ?
C25 N2 Mg1 147.89(18) . . ?
C25 N2 H1N2 106.8(17) . . ?
Mg1 N2 H1N2 105.3(16) . . ?
N1 C1 C2 122.00(19) . . ?
N1 C1 C6 121.9(2) . . ?
C2 C1 C6 116.10(19) . . ?
C3 C2 C1 120.84(19) . . ?
C3 C2 C7 117.9(2) . . ?
C1 C2 C7 121.30(19) . . ?
C2 C3 C4 122.7(2) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C3 C4 C5 116.66(19) . . ?
C3 C4 C13 121.6(2) . . ?
C5 C4 C13 121.7(2) . . ?
C6 C5 C4 122.8(2) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 C19 119.55(19) . . ?
C1 C6 C19 119.50(18) . . ?
C8 C7 C12 118.4(2) . . ?
C8 C7 C2 121.2(2) . . ?
C12 C7 C2 120.4(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C7 120.9(2) . . ?
C11 C12 H12A 119.6 . . ?
C7 C12 H12A 119.6 . . ?
C18 C13 C14 117.6(2) . . ?
C18 C13 C4 120.6(2) . . ?
C14 C13 C4 121.8(2) . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H18A 119.5 . . ?
C13 C18 H18A 119.5 . . ?
C20 C19 C24 118.5(2) . . ?
C20 C19 C6 120.3(2) . . ?
C24 C19 C6 121.3(2) . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 119.5(2) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C23 C24 C19 120.6(2) . . ?
C23 C24 H24A 119.7 . . ?
C19 C24 H24A 119.7 . . ?
N2 C25 C26 122.7(2) . . ?
N2 C25 C30 121.6(2) . . ?
C26 C25 C30 115.65(19) . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 C31 117.4(2) . . ?
C25 C26 C31 121.76(19) . . ?
C26 C27 C28 122.7(2) . . ?
C26 C27 H27A 118.7 . . ?
C28 C27 H27A 118.7 . . ?
C29 C28 C27 116.7(2) . . ?
C29 C28 C37 120.8(2) . . ?
C27 C28 C37 122.4(2) . . ?
C30 C29 C28 122.8(2) . . ?
C30 C29 H29A 118.6 . . ?
C28 C29 H29A 118.6 . . ?
C29 C30 C25 121.1(2) . . ?
C29 C30 C43 118.02(19) . . ?
C25 C30 C43 120.75(19) . . ?
C32 C31 C36 117.6(2) . . ?
C32 C31 C26 122.0(2) . . ?
C36 C31 C26 120.35(19) . . ?
C33 C32 C31 121.2(2) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 119.2(2) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 121.1(2) . . ?
C35 C36 H36A 119.4 . . ?
C31 C36 H36A 119.4 . . ?
C38 C37 C42 117.9(2) . . ?
C38 C37 C28 121.2(2) . . ?
C42 C37 C28 120.9(2) . . ?
C39 C38 C37 120.9(2) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C41 C40 C39 119.9(2) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C37 121.0(2) . . ?
C41 C42 H42A 119.5 . . ?
C37 C42 H42A 119.5 . . ?
C44 C43 C48 118.0(2) . . ?
C44 C43 C30 121.4(2) . . ?
C48 C43 C30 120.3(2) . . ?
C45 C44 C43 120.7(2) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C46 C45 C44 120.5(2) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 119.6(2) . . ?
C45 C46 H46A 120.2 . . ?
C47 C46 H46A 120.2 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C43 121.2(2) . . ?
C47 C48 H48A 119.4 . . ?
C43 C48 H48A 119.4 . . ?
O1 C49 C50A 98.6(4) . . ?
O1 C49 C50 103.3(2) . . ?
O1 C49 H49A 111.1 . . ?
C50 C49 H49A 111.1 . . ?
O1 C49 H49B 111.1 . . ?
C50 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
O1 C49 H49C 112.0 . . ?
C50A C49 H49C 112.0 . . ?
O1 C49 H49D 112.0 . . ?
C50A C49 H49D 112.0 . . ?
H49C C49 H49D 109.7 . . ?
C51 C50 C49 100.5(3) . . ?
C51 C50 H50A 111.7 . . ?
C49 C50 H50A 111.7 . . ?
C51 C50 H50B 111.7 . . ?
C49 C50 H50B 111.7 . . ?
H50A C50 H50B 109.4 . . ?
C51 C50A C49 102.9(7) . . ?
C51 C50A H50C 111.2 . . ?
C49 C50A H50C 111.2 . . ?
C51 C50A H50D 111.2 . . ?
C49 C50A H50D 111.2 . . ?
H50C C50A H50D 109.1 . . ?
C50A C51 C52 101.6(5) . . ?
C50 C51 C52 102.9(3) . . ?
C50 C51 H51A 111.2 . . ?
C52 C51 H51A 111.2 . . ?
C50 C51 H51B 111.2 . . ?
C52 C51 H51B 111.2 . . ?
H51A C51 H51B 109.1 . . ?
C50A C51 H51C 111.4 . . ?
C52 C51 H51C 111.4 . . ?
C50A C51 H51D 111.4 . . ?
C52 C51 H51D 111.4 . . ?
H51C C51 H51D 109.3 . . ?
O1 C52 C51 105.4(2) . . ?
O1 C52 H52A 110.7 . . ?
C51 C52 H52A 110.7 . . ?
O1 C52 H52B 110.7 . . ?
C51 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
O2 C53 C54 105.02(19) . . ?
O2 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
O2 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C53 C54 C55 102.7(2) . . ?
C53 C54 H54A 111.2 . . ?
C55 C54 H54A 111.2 . . ?
C53 C54 H54B 111.2 . . ?
C55 C54 H54B 111.2 . . ?
H54A C54 H54B 109.1 . . ?
C54 C55 C56 102.6(2) . . ?
C54 C55 H55A 111.2 . . ?
C56 C55 H55A 111.2 . . ?
C54 C55 H55B 111.2 . . ?
C56 C55 H55B 111.2 . . ?
H55A C55 H55B 109.2 . . ?
O2 C56 C55 105.0(2) . . ?
O2 C56 H56A 110.7 . . ?
C55 C56 H56A 110.7 . . ?
O2 C56 H56B 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
C1T O1T C4T 107.6(3) . . ?
O1T C1T C2T 108.5(3) . . ?
O1T C1T H1TA 110.0 . . ?
C2T C1T H1TA 110.0 . . ?
O1T C1T H1TB 110.0 . . ?
C2T C1T H1TB 110.0 . . ?
H1TA C1T H1TB 108.4 . . ?
C1T C2T C3T 104.5(3) . . ?
C1T C2T H2TA 110.8 . . ?
C3T C2T H2TA 110.8 . . ?
C1T C2T H2TB 110.8 . . ?
C3T C2T H2TB 110.8 . . ?
H2TA C2T H2TB 108.9 . . ?
C4T C3T C2T 101.3(3) . . ?
C4T C3T H3TA 111.5 . . ?
C2T C3T H3TA 111.5 . . ?
C4T C3T H3TB 111.5 . . ?
C2T C3T H3TB 111.5 . . ?
H3TA C3T H3TB 109.3 . . ?
O1T C4T C3T 107.1(2) . . ?
O1T C4T H4TA 110.3 . . ?
C3T C4T H4TA 110.3 . . ?
O1T C4T H4TB 110.3 . . ?
C3T C4T H4TB 110.3 . . ?
H4TA C4T H4TB 108.6 . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.055


####################################################################### 
# 
# 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_bn00150_2d
_database_code_depnum_ccdc_archive 'CCDC 2161838'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-05-16 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         'C74 H72 N2 O2 Sr'
_chemical_formula_sum            'C74 H72 N2 O2 Sr'
_chemical_formula_weight         1108.95

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.7312(13)
_cell_length_b                   12.4502(15)
_cell_length_c                   13.6436(17)
_cell_angle_alpha                99.627(5)
_cell_angle_beta                 108.743(6)
_cell_angle_gamma                104.168(6)
_cell_volume                     1462.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    18360
_cell_measurement_theta_min      1.751
_cell_measurement_theta_max      28.279

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.971
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18360
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0437
_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       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7228
_reflns_number_gt                5799
_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       'SAINT V8.40B (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0423P)²+0.3687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7228
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Sr1 Sr 0.500000 0.500000 0.500000 0.01815(9) Uani 1 2 d S . P . .
H1 H 0.530(3) 0.636(2) 0.6981(19) 0.032(7) Uiso 1 1 d . . . . .
O1 O 0.67782(17) 0.65771(13) 0.46070(12) 0.0268(3) Uani 1 1 d . . . . .
N1 N 0.47388(19) 0.64281(15) 0.63908(13) 0.0160(4) Uani 1 1 d . . . . .
C1 C 0.3958(2) 0.71424(16) 0.66218(14) 0.0117(4) Uani 1 1 d . . . . .
C2 C 0.3166(2) 0.76097(16) 0.58058(14) 0.0122(4) Uani 1 1 d . . . . .
C3 C 0.2413(2) 0.83724(16) 0.60358(14) 0.0133(4) Uani 1 1 d . . . . .
H3 H 0.190560 0.867249 0.548036 0.016 Uiso 1 1 calc R U . . .
C4 C 0.2373(2) 0.87165(17) 0.70515(14) 0.0140(4) Uani 1 1 d . . . . .
C5 C 0.3098(2) 0.82397(17) 0.78386(14) 0.0144(4) Uani 1 1 d . . . . .
H5 H 0.306377 0.844903 0.853071 0.017 Uiso 1 1 calc R U . . .
C6 C 0.3869(2) 0.74710(16) 0.76585(14) 0.0130(4) Uani 1 1 d . . . . .
C7 C 0.1571(2) 0.95580(19) 0.72936(16) 0.0208(5) Uani 1 1 d . . . . .
H7A H 0.232767 1.026979 0.780779 0.031 Uiso 1 1 calc R U . . .
H7B H 0.084060 0.922459 0.760192 0.031 Uiso 1 1 calc R U . . .
H7C H 0.102225 0.972746 0.662870 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3277(2) 0.72964(16) 0.47075(14) 0.0127(4) Uani 1 1 d . . . . .
H8 H 0.438270 0.740475 0.484790 0.015 Uiso 1 1 calc R U . . .
C9 C 0.2398(2) 0.60491(17) 0.40532(14) 0.0141(4) Uani 1 1 d . . . . .
C10 C 0.2759(2) 0.55904(18) 0.31930(15) 0.0190(4) Uani 1 1 d . . . . .
H10 H 0.358184 0.604420 0.305752 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1934(2) 0.44815(19) 0.25344(16) 0.0222(5) Uani 1 1 d . . . . .
H11 H 0.220605 0.418199 0.196232 0.027 Uiso 1 1 calc R U . . .
C12 C 0.0721(3) 0.38148(19) 0.27087(16) 0.0262(5) Uani 1 1 d . . . . .
H12 H 0.014698 0.306222 0.225273 0.031 Uiso 1 1 calc R U . . .
C13 C 0.0349(3) 0.4254(2) 0.35538(17) 0.0312(5) Uani 1 1 d . . . . .
H13 H -0.048954 0.380271 0.367551 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1199(3) 0.53538(19) 0.42276(16) 0.0240(5) Uani 1 1 d . . . . .
H14 H 0.095182 0.563322 0.481917 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2811(2) 0.80853(17) 0.40049(14) 0.0137(4) Uani 1 1 d . . . . .
C16 C 0.3916(2) 0.89752(17) 0.39290(14) 0.0156(4) Uani 1 1 d . . . . .
H16 H 0.496832 0.907356 0.429478 0.019 Uiso 1 1 calc R U . . .
C17 C 0.3509(2) 0.97310(18) 0.33233(15) 0.0197(4) Uani 1 1 d . . . . .
H17 H 0.428038 1.034457 0.328921 0.024 Uiso 1 1 calc R U . . .
C18 C 0.1983(2) 0.95812(18) 0.27756(15) 0.0207(4) Uani 1 1 d . . . . .
H18 H 0.169994 1.009829 0.237128 0.025 Uiso 1 1 calc R U . . .
C19 C 0.0857(2) 0.86711(18) 0.28162(15) 0.0184(4) Uani 1 1 d . . . . .
H19 H -0.019324 0.856142 0.243114 0.022 Uiso 1 1 calc R U . . .
C20 C 0.1267(2) 0.79250(18) 0.34172(14) 0.0160(4) Uani 1 1 d . . . . .
H20 H 0.049344 0.729823 0.343118 0.019 Uiso 1 1 calc R U . . .
C21 C 0.4581(2) 0.69244(17) 0.85364(14) 0.0153(4) Uani 1 1 d . . . . .
H21 H 0.423557 0.608064 0.818799 0.018 Uiso 1 1 calc R U . . .
C22 C 0.6336(2) 0.73144(17) 0.89996(14) 0.0164(4) Uani 1 1 d . . . . .
C23 C 0.7225(2) 0.82295(19) 0.87883(15) 0.0210(4) Uani 1 1 d . . . . .
H23 H 0.674168 0.863460 0.832757 0.025 Uiso 1 1 calc R U . . .
C24 C 0.8824(2) 0.8566(2) 0.92441(16) 0.0258(5) Uani 1 1 d . . . . .
H24 H 0.941745 0.919223 0.908754 0.031 Uiso 1 1 calc R U . . .
C25 C 0.9543(3) 0.7991(2) 0.99203(16) 0.0272(5) Uani 1 1 d . . . . .
H25 H 1.062953 0.821851 1.022927 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8668(3) 0.7078(2) 1.01447(16) 0.0264(5) Uani 1 1 d . . . . .
H26 H 0.915731 0.668291 1.061334 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7087(2) 0.67405(19) 0.96906(15) 0.0216(5) Uani 1 1 d . . . . .
H27 H 0.650053 0.611105 0.984828 0.026 Uiso 1 1 calc R U . . .
C28 C 0.4011(2) 0.70542(18) 0.94584(14) 0.0167(4) Uani 1 1 d . . . . .
C29 C 0.4667(2) 0.80641(19) 1.02979(15) 0.0220(5) Uani 1 1 d . . . . .
H29 H 0.547703 0.867180 1.029741 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4145(3) 0.8187(2) 1.11311(16) 0.0253(5) Uani 1 1 d . . . . .
H30 H 0.458145 0.888476 1.168667 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2996(3) 0.7299(2) 1.11574(17) 0.0258(5) Uani 1 1 d . . . . .
H31 H 0.265224 0.737962 1.173504 0.031 Uiso 1 1 calc R U . . .
C32 C 0.2350(3) 0.6294(2) 1.03370(18) 0.0282(5) Uani 1 1 d . . . . .
H32 H 0.156113 0.568045 1.035208 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2849(2) 0.61763(19) 0.94873(17) 0.0221(5) Uani 1 1 d . . . . .
H33 H 0.238723 0.548555 0.892210 0.027 Uiso 1 1 calc R U . . .
C34 C 0.7747(3) 0.7718(2) 0.52810(19) 0.0338(6) Uani 1 1 d . . . . .
H34A H 0.872827 0.768719 0.577382 0.041 Uiso 1 1 calc R U . . .
H34B H 0.723208 0.804838 0.571496 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8028(3) 0.8447(2) 0.4527(2) 0.0351(6) Uani 1 1 d . . . . .
H35A H 0.763086 0.910254 0.460728 0.042 Uiso 1 1 calc R U . . .
H35B H 0.913459 0.874516 0.467054 0.042 Uiso 1 1 calc R U . . .
C36 C 0.7154(3) 0.7619(2) 0.3411(2) 0.0386(6) Uani 1 1 d . . . . .
H36A H 0.612403 0.768839 0.308168 0.046 Uiso 1 1 calc R U . . .
H36B H 0.771970 0.775838 0.293295 0.046 Uiso 1 1 calc R U . . .
C37 C 0.7049(3) 0.6453(2) 0.3628(2) 0.0383(6) Uani 1 1 d . . . . .
H37A H 0.619323 0.583671 0.303791 0.046 Uiso 1 1 calc R U . . .
H37B H 0.801450 0.627803 0.371952 0.046 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
Sr1 N1 2.4958(16) 2_666 ?
Sr1 N1 2.4959(16) . ?
Sr1 O1 2.5343(15) . ?
Sr1 O1 2.5343(15) 2_666 ?
Sr1 C10 3.0510(19) 2_666 ?
Sr1 C10 3.0510(19) . ?
Sr1 C9 3.1414(18) 2_666 ?
Sr1 C9 3.1414(18) . ?
Sr1 H1 2.82(2) . ?
O1 C37 1.433(3) . ?
O1 C34 1.450(3) . ?
N1 C1 1.363(2) . ?
N1 H1 0.85(2) . ?
C1 C2 1.434(2) . ?
C1 C6 1.441(2) . ?
C2 C3 1.388(3) . ?
C2 C8 1.529(2) . ?
C3 C4 1.396(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 C7 1.505(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C21 1.532(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.528(3) . ?
C8 C15 1.531(2) . ?
C8 H8 1.0000 . ?
C9 C14 1.385(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 C20 1.402(3) . ?
C16 C17 1.399(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C28 1.530(3) . ?
C21 C22 1.533(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.385(3) . ?
C22 C27 1.404(3) . ?
C23 C24 1.398(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.383(3) . ?
C28 C29 1.399(3) . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.525(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.522(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.516(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 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 Sr1 N1 180.0 2_666 . ?
N1 Sr1 O1 88.56(5) 2_666 . ?
N1 Sr1 O1 91.44(5) . . ?
N1 Sr1 O1 91.45(5) 2_666 2_666 ?
N1 Sr1 O1 88.56(5) . 2_666 ?
O1 Sr1 O1 180.00(6) . 2_666 ?
N1 Sr1 C10 91.46(5) 2_666 2_666 ?
N1 Sr1 C10 88.54(5) . 2_666 ?
O1 Sr1 C10 101.94(5) . 2_666 ?
O1 Sr1 C10 78.06(5) 2_666 2_666 ?
N1 Sr1 C10 88.54(5) 2_666 . ?
N1 Sr1 C10 91.46(5) . . ?
O1 Sr1 C10 78.06(5) . . ?
O1 Sr1 C10 101.94(5) 2_666 . ?
C10 Sr1 C10 180.0 2_666 . ?
N1 Sr1 C9 66.66(5) 2_666 2_666 ?
N1 Sr1 C9 113.34(5) . 2_666 ?
O1 Sr1 C9 92.61(5) . 2_666 ?
O1 Sr1 C9 87.39(5) 2_666 2_666 ?
C10 Sr1 C9 26.13(5) 2_666 2_666 ?
C10 Sr1 C9 153.87(5) . 2_666 ?
N1 Sr1 C9 113.34(5) 2_666 . ?
N1 Sr1 C9 66.66(5) . . ?
O1 Sr1 C9 87.39(5) . . ?
O1 Sr1 C9 92.61(5) 2_666 . ?
C10 Sr1 C9 153.87(5) 2_666 . ?
C10 Sr1 C9 26.13(5) . . ?
C9 Sr1 C9 180.0 2_666 . ?
N1 Sr1 H1 163.1(5) 2_666 . ?
N1 Sr1 H1 16.9(5) . . ?
O1 Sr1 H1 95.3(5) . . ?
O1 Sr1 H1 84.7(5) 2_666 . ?
C10 Sr1 H1 71.6(5) 2_666 . ?
C10 Sr1 H1 108.4(5) . . ?
C9 Sr1 H1 96.7(5) 2_666 . ?
C9 Sr1 H1 83.3(5) . . ?
C37 O1 C34 106.43(17) . . ?
C37 O1 Sr1 123.79(14) . . ?
C34 O1 Sr1 129.74(13) . . ?
C1 N1 Sr1 147.56(13) . . ?
C1 N1 H1 107.5(16) . . ?
Sr1 N1 H1 104.1(16) . . ?
N1 C1 C2 119.71(16) . . ?
N1 C1 C6 123.78(16) . . ?
C2 C1 C6 116.51(16) . . ?
C3 C2 C1 120.60(16) . . ?
C3 C2 C8 121.85(15) . . ?
C1 C2 C8 117.43(15) . . ?
C2 C3 C4 122.60(16) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.16(16) . . ?
C5 C4 C7 120.82(16) . . ?
C3 C4 C7 122.01(16) . . ?
C6 C5 C4 122.97(17) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 120.09(16) . . ?
C5 C6 C21 120.91(16) . . ?
C1 C6 C21 118.96(15) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C2 114.84(15) . . ?
C9 C8 C15 108.54(14) . . ?
C2 C8 C15 113.50(15) . . ?
C9 C8 H8 106.5 . . ?
C2 C8 H8 106.5 . . ?
C15 C8 H8 106.5 . . ?
C14 C9 C10 117.52(19) . . ?
C14 C9 C8 123.51(17) . . ?
C10 C9 C8 118.90(17) . . ?
C14 C9 Sr1 100.89(13) . . ?
C10 C9 Sr1 73.34(10) . . ?
C8 C9 Sr1 97.41(10) . . ?
C11 C10 C9 121.11(19) . . ?
C11 C10 Sr1 98.60(12) . . ?
C9 C10 Sr1 80.54(11) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
Sr1 C10 H10 90.9 . . ?
C12 C11 C10 120.30(19) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.3(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 121.41(19) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C20 118.31(17) . . ?
C16 C15 C8 120.43(16) . . ?
C20 C15 C8 121.25(17) . . ?
C15 C16 C17 121.18(18) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.69(19) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.92(18) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.13(18) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.69(19) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C28 C21 C6 113.56(15) . . ?
C28 C21 C22 109.23(15) . . ?
C6 C21 C22 114.89(16) . . ?
C28 C21 H21 106.2 . . ?
C6 C21 H21 106.2 . . ?
C22 C21 H21 106.2 . . ?
C23 C22 C27 118.07(19) . . ?
C23 C22 C21 122.95(16) . . ?
C27 C22 C21 118.96(18) . . ?
C22 C23 C24 120.87(18) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.5(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.39(19) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 120.9(2) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C33 C28 C29 118.51(18) . . ?
C33 C28 C21 120.98(18) . . ?
C29 C28 C21 120.50(19) . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.46(19) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.7(2) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
O1 C34 C35 106.60(19) . . ?
O1 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
O1 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C36 C35 C34 104.0(2) . . ?
C36 C35 H35A 110.9 . . ?
C34 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C34 C35 H35B 110.9 . . ?
H35A C35 H35B 109.0 . . ?
C37 C36 C35 102.9(2) . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
O1 C37 C36 103.15(19) . . ?
O1 C37 H37A 111.1 . . ?
C36 C37 H37A 111.1 . . ?
O1 C37 H37B 111.1 . . ?
C36 C37 H37B 111.1 . . ?
H37A C37 H37B 109.1 . . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_FO7160_1c
_database_code_depnum_ccdc_archive 'CCDC 2152422'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-05-16 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         'C56 H52 Ca N2 O2'
_chemical_formula_sum            'C56 H52 Ca N2 O2'
_chemical_formula_weight         825.07

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.7673(3)
_cell_length_b                   11.2864(4)
_cell_length_c                   11.3300(3)
_cell_angle_alpha                62.604(2)
_cell_angle_beta                 82.371(2)
_cell_angle_gamma                86.915(1)
_cell_volume                     1099.06(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    13616
_cell_measurement_theta_min      2.032
_cell_measurement_theta_max      27.484

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.188
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13616
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4987
_reflns_number_gt                3995
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0401P)²+1.9853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4987
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Ca1 Ca 0.500000 0.500000 0.500000 0.0262(2) Uani 1 2 d S . P . .
O1 O 0.2989(2) 0.5754(2) 0.58632(19) 0.0296(4) Uani 1 1 d . . . . .
N1 N 0.3863(2) 0.5086(2) 0.3263(2) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.3326(2) 0.4172(2) 0.2986(2) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.2827(2) 0.4491(2) 0.1737(2) 0.0165(5) Uani 1 1 d . . . . .
C3 C 0.2284(2) 0.3503(2) 0.1528(2) 0.0172(5) Uani 1 1 d . . . . .
H3A H 0.197034 0.374414 0.068868 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2176(2) 0.2169(2) 0.2498(2) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.2662(2) 0.1845(2) 0.3718(2) 0.0179(5) Uani 1 1 d . . . . .
H5A H 0.260749 0.094432 0.439586 0.021 Uiso 1 1 calc R U . . .
C6 C 0.3220(2) 0.2798(2) 0.3968(2) 0.0172(5) Uani 1 1 d . . . . .
C7 C 0.3764(2) 0.2383(2) 0.5273(2) 0.0188(5) Uani 1 1 d . . . . .
C8 C 0.4968(3) 0.1637(3) 0.5568(3) 0.0288(6) Uani 1 1 d . . . . .
H8A H 0.543113 0.135902 0.494701 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5501(3) 0.1293(3) 0.6770(3) 0.0385(7) Uani 1 1 d . . . . .
H9A H 0.632410 0.078717 0.695628 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4843(4) 0.1681(3) 0.7684(3) 0.0380(8) Uani 1 1 d . . . . .
H10A H 0.521283 0.145281 0.849555 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3640(4) 0.2406(3) 0.7411(3) 0.0361(7) Uani 1 1 d . . . . .
H11A H 0.317746 0.267046 0.804295 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3099(3) 0.2752(3) 0.6223(3) 0.0262(6) Uani 1 1 d . . . . .
H12A H 0.226654 0.324621 0.605405 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1637(2) 0.1122(2) 0.2236(2) 0.0179(5) Uani 1 1 d . . . . .
C14 C 0.0727(3) 0.0135(3) 0.3181(3) 0.0240(5) Uani 1 1 d . . . . .
H14A H 0.042808 0.014057 0.401111 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0245(3) -0.0857(3) 0.2938(3) 0.0296(6) Uani 1 1 d . . . . .
H15A H -0.038617 -0.151378 0.359378 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0682(3) -0.0892(3) 0.1744(3) 0.0299(6) Uani 1 1 d . . . . .
H16A H 0.036229 -0.157793 0.158214 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1592(3) 0.0079(3) 0.0782(3) 0.0298(6) Uani 1 1 d . . . . .
H17A H 0.189716 0.005928 -0.004058 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2054(3) 0.1081(3) 0.1023(3) 0.0228(5) Uani 1 1 d . . . . .
H18A H 0.266413 0.175119 0.035435 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2889(2) 0.5892(2) 0.0643(2) 0.0181(5) Uani 1 1 d . . . . .
C20 C 0.4153(3) 0.6530(3) -0.0013(3) 0.0237(5) Uani 1 1 d . . . . .
H20A H 0.498863 0.608101 0.027078 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4206(3) 0.7817(3) -0.1078(3) 0.0266(6) Uani 1 1 d . . . . .
H21A H 0.507292 0.823425 -0.152104 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2994(3) 0.8484(3) -0.1487(3) 0.0249(5) Uani 1 1 d . . . . .
H22A H 0.302610 0.936027 -0.221156 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1737(3) 0.7876(3) -0.0842(3) 0.0271(6) Uani 1 1 d . . . . .
H23A H 0.090363 0.833702 -0.111772 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1689(3) 0.6587(3) 0.0212(3) 0.0230(5) Uani 1 1 d . . . . .
H24A H 0.081769 0.617541 0.064490 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1732(3) 0.6151(4) 0.5227(3) 0.0400(8) Uani 1 1 d . . . . .
H25A H 0.159948 0.563071 0.474587 0.048 Uiso 1 1 calc R U . . .
H25B H 0.176565 0.711224 0.458134 0.048 Uiso 1 1 calc R U . . .
C26 C 0.0583(3) 0.5865(4) 0.6351(3) 0.0461(8) Uani 1 1 d . . . . .
H26A H 0.033937 0.490425 0.684252 0.055 Uiso 0.684(18) 1 calc R U P A 1
H26B H -0.025212 0.639218 0.602751 0.055 Uiso 0.684(18) 1 calc R U P A 1
H26C H -0.000346 0.511383 0.648666 0.055 Uiso 0.316(18) 1 calc R U P A 2
H26D H -0.000161 0.666067 0.616780 0.055 Uiso 0.316(18) 1 calc R U P A 2
C27 C 0.1274(6) 0.6320(11) 0.7191(9) 0.0450(19) Uani 0.684(18) 1 d . . P A 1
H27A H 0.083076 0.590136 0.813031 0.054 Uiso 0.684(18) 1 calc R U P A 1
H27B H 0.123018 0.730254 0.682805 0.054 Uiso 0.684(18) 1 calc R U P A 1
C27A C 0.1357(12) 0.549(2) 0.7598(14) 0.042(4) Uani 0.316(18) 1 d . . P A 2
H27C H 0.095927 0.598229 0.809796 0.050 Uiso 0.316(18) 1 calc R U P A 2
H27D H 0.127639 0.452459 0.820687 0.050 Uiso 0.316(18) 1 calc R U P A 2
C28 C 0.2755(3) 0.5865(3) 0.7102(3) 0.0366(7) Uani 1 1 d . . . . .
H28A H 0.339908 0.652451 0.708016 0.044 Uiso 0.684(18) 1 calc R U P A 1
H28B H 0.288731 0.499264 0.787874 0.044 Uiso 0.684(18) 1 calc R U P A 1
H28C H 0.337241 0.526003 0.774878 0.044 Uiso 0.316(18) 1 calc R U P A 2
H28D H 0.292195 0.679139 0.692993 0.044 Uiso 0.316(18) 1 calc R U P A 2
H1N1 H 0.383(3) 0.586(3) 0.260(3) 0.025(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
Ca1 N1 2.347(2) . ?
Ca1 N1 2.347(2) 2_666 ?
Ca1 O1 2.3697(18) 2_666 ?
Ca1 O1 2.3697(18) . ?
Ca1 C12 2.897(3) . ?
Ca1 C12 2.897(3) 2_666 ?
Ca1 C7 3.118(2) . ?
Ca1 C7 3.118(2) 2_666 ?
Ca1 C11 3.145(3) 2_666 ?
Ca1 C11 3.145(3) . ?
O1 C25 1.451(3) . ?
O1 C28 1.453(3) . ?
N1 C1 1.356(3) . ?
N1 H1N1 0.85(3) . ?
C1 C6 1.433(3) . ?
C1 C2 1.438(3) . ?
C2 C3 1.385(3) . ?
C2 C19 1.492(3) . ?
C3 C4 1.397(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(3) . ?
C4 C13 1.481(3) . ?
C5 C6 1.385(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.494(3) . ?
C7 C8 1.394(4) . ?
C7 C12 1.397(4) . ?
C8 C9 1.399(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.373(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.390(4) . ?
C13 C18 1.401(3) . ?
C14 C15 1.388(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.389(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.395(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.505(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.511(6) . ?
C26 C27A 1.565(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C27 C28 1.515(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27A C28 1.413(12) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 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 Ca1 N1 180.0 . 2_666 ?
N1 Ca1 O1 89.20(7) . 2_666 ?
N1 Ca1 O1 90.80(7) 2_666 2_666 ?
N1 Ca1 O1 90.81(7) . . ?
N1 Ca1 O1 89.19(7) 2_666 . ?
O1 Ca1 O1 180.0 2_666 . ?
N1 Ca1 C12 74.04(7) . . ?
N1 Ca1 C12 105.96(7) 2_666 . ?
O1 Ca1 C12 105.43(7) 2_666 . ?
O1 Ca1 C12 74.57(7) . . ?
N1 Ca1 C12 105.96(7) . 2_666 ?
N1 Ca1 C12 74.04(7) 2_666 2_666 ?
O1 Ca1 C12 74.57(7) 2_666 2_666 ?
O1 Ca1 C12 105.43(7) . 2_666 ?
C12 Ca1 C12 180.0 . 2_666 ?
N1 Ca1 C7 60.77(7) . . ?
N1 Ca1 C7 119.23(7) 2_666 . ?
O1 Ca1 C7 82.01(7) 2_666 . ?
O1 Ca1 C7 97.99(7) . . ?
C12 Ca1 C7 26.54(7) . . ?
C12 Ca1 C7 153.46(7) 2_666 . ?
N1 Ca1 C7 119.23(7) . 2_666 ?
N1 Ca1 C7 60.77(7) 2_666 2_666 ?
O1 Ca1 C7 97.99(7) 2_666 2_666 ?
O1 Ca1 C7 82.01(7) . 2_666 ?
C12 Ca1 C7 153.46(7) . 2_666 ?
C12 Ca1 C7 26.54(7) 2_666 2_666 ?
C7 Ca1 C7 180.0 . 2_666 ?
N1 Ca1 C11 79.86(8) . 2_666 ?
N1 Ca1 C11 100.14(8) 2_666 2_666 ?
O1 Ca1 C11 75.18(8) 2_666 2_666 ?
O1 Ca1 C11 104.82(8) . 2_666 ?
C12 Ca1 C11 153.86(7) . 2_666 ?
C12 Ca1 C11 26.14(7) 2_666 2_666 ?
C7 Ca1 C11 134.52(7) . 2_666 ?
C7 Ca1 C11 45.48(7) 2_666 2_666 ?
N1 Ca1 C11 100.14(8) . . ?
N1 Ca1 C11 79.86(8) 2_666 . ?
O1 Ca1 C11 104.81(8) 2_666 . ?
O1 Ca1 C11 75.19(8) . . ?
C12 Ca1 C11 26.14(7) . . ?
C12 Ca1 C11 153.86(7) 2_666 . ?
C7 Ca1 C11 45.48(7) . . ?
C7 Ca1 C11 134.52(7) 2_666 . ?
C11 Ca1 C11 180.0 2_666 . ?
C25 O1 C28 107.9(2) . . ?
C25 O1 Ca1 124.20(16) . . ?
C28 O1 Ca1 127.89(16) . . ?
C1 N1 Ca1 135.31(17) . . ?
C1 N1 H1N1 110(2) . . ?
Ca1 N1 H1N1 115(2) . . ?
N1 C1 C6 120.2(2) . . ?
N1 C1 C2 123.8(2) . . ?
C6 C1 C2 115.9(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C19 119.0(2) . . ?
C1 C2 C19 120.4(2) . . ?
C2 C3 C4 122.9(2) . . ?
C2 C3 H3A 118.6 . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 C5 117.1(2) . . ?
C3 C4 C13 121.9(2) . . ?
C5 C4 C13 120.9(2) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 C7 119.5(2) . . ?
C1 C6 C7 119.0(2) . . ?
C8 C7 C12 117.9(2) . . ?
C8 C7 C6 120.9(2) . . ?
C12 C7 C6 121.1(2) . . ?
C8 C7 Ca1 96.06(16) . . ?
C12 C7 Ca1 67.88(14) . . ?
C6 C7 Ca1 104.24(14) . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 Ca1 96.3(2) . . ?
C12 C11 Ca1 66.89(16) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
Ca1 C11 H11A 106.6 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 Ca1 86.97(17) . . ?
C7 C12 Ca1 85.58(15) . . ?
C11 C12 H12A 119.6 . . ?
C7 C12 H12A 119.6 . . ?
Ca1 C12 H12A 97.6 . . ?
C14 C13 C18 117.6(2) . . ?
C14 C13 C4 121.8(2) . . ?
C18 C13 C4 120.6(2) . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18A 119.4 . . ?
C13 C18 H18A 119.4 . . ?
C24 C19 C20 117.8(2) . . ?
C24 C19 C2 120.9(2) . . ?
C20 C19 C2 121.3(2) . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C19 C24 C23 121.3(2) . . ?
C19 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
O1 C25 C26 105.4(2) . . ?
O1 C25 H25A 110.7 . . ?
C26 C25 H25A 110.7 . . ?
O1 C25 H25B 110.7 . . ?
C26 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 C27 99.6(3) . . ?
C25 C26 C27A 103.8(5) . . ?
C25 C26 H26A 111.9 . . ?
C27 C26 H26A 111.9 . . ?
C25 C26 H26B 111.9 . . ?
C27 C26 H26B 111.9 . . ?
H26A C26 H26B 109.6 . . ?
C25 C26 H26C 111.0 . . ?
C27A C26 H26C 111.0 . . ?
C25 C26 H26D 111.0 . . ?
C27A C26 H26D 111.0 . . ?
H26C C26 H26D 109.0 . . ?
C26 C27 C28 104.2(4) . . ?
C26 C27 H27A 110.9 . . ?
C28 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
C28 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C28 C27A C26 106.5(8) . . ?
C28 C27A H27C 110.4 . . ?
C26 C27A H27C 110.4 . . ?
C28 C27A H27D 110.4 . . ?
C26 C27A H27D 110.4 . . ?
H27C C27A H27D 108.6 . . ?
C27A C28 O1 105.1(5) . . ?
O1 C28 C27 105.4(3) . . ?
O1 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
O1 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C27A C28 H28C 110.7 . . ?
O1 C28 H28C 110.7 . . ?
C27A C28 H28D 110.7 . . ?
O1 C28 H28D 110.7 . . ?
H28C C28 H28D 108.8 . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.069


####################################################################### 
# 
# 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_FO7475_2bBu
_database_code_depnum_ccdc_archive 'CCDC 2152424'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H53 Mg N O2'
_chemical_formula_sum            'C45 H53 Mg N O2'
_chemical_formula_weight         664.19

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   27.9665(5)
_cell_length_b                   17.3376(4)
_cell_length_c                   18.9540(5)
_cell_angle_alpha                90
_cell_angle_beta                 124.620(1)
_cell_angle_gamma                90
_cell_volume                     7563.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    40739
_cell_measurement_theta_min      1.470
_cell_measurement_theta_max      27.484

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   
; 
 The following wavelength and cell were deduced by SADABS from the 
 direction cosines etc. They are given here for emergency use only: 
 CELL 0.71079   27.928   17.331   18.949   89.992  124.578   90.010 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40739
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.470
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_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             8671
_reflns_number_gt                6309
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0638P)²+30.1321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8671
_refine_ls_number_parameters     504
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2154
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
Mg1 Mg 0.22483(5) 0.74927(6) 0.73902(7) 0.0324(3) Uani 1 1 d . . . . .
O1 O 0.24692(10) 0.85081(12) 0.71018(14) 0.0350(5) Uani 1 1 d . . . . .
O2 O 0.28862(11) 0.77379(12) 0.86948(14) 0.0376(6) Uani 1 1 d . . . . .
N1 N 0.27502(11) 0.66784(14) 0.73688(16) 0.0250(5) Uani 1 1 d . . . . .
C1 C 0.28146(12) 0.61381(15) 0.69066(18) 0.0219(6) Uani 1 1 d . . . . .
C2 C 0.23297(11) 0.58927(15) 0.60860(17) 0.0215(5) Uani 1 1 d . . . . .
C3 C 0.24120(12) 0.53561(15) 0.56143(18) 0.0231(6) Uani 1 1 d . . . . .
H3A H 0.208422 0.520439 0.506833 0.028 Uiso 1 1 calc R U . . .
C4 C 0.29467(12) 0.50331(15) 0.59008(18) 0.0242(6) Uani 1 1 d . . . . .
C5 C 0.34140(12) 0.52422(15) 0.67187(18) 0.0225(6) Uani 1 1 d . . . . .
H5A H 0.378171 0.501147 0.694143 0.027 Uiso 1 1 calc R U . . .
C6 C 0.33646(11) 0.57735(15) 0.72218(17) 0.0209(5) Uani 1 1 d . . . . .
C7 C 0.30225(14) 0.44747(18) 0.5359(2) 0.0324(7) Uani 1 1 d . . . . .
H7A H 0.325280 0.403153 0.570996 0.049 Uiso 1 1 calc R U . . .
H7B H 0.322352 0.473329 0.513809 0.049 Uiso 1 1 calc R U . . .
H7C H 0.264054 0.429697 0.487854 0.049 Uiso 1 1 calc R U . . .
C8 C 0.17271(12) 0.62118(16) 0.57552(19) 0.0238(6) Uani 1 1 d . . . . .
C9 C 0.12362(12) 0.56968(17) 0.50730(19) 0.0273(6) Uani 1 1 d . . . . .
C10 C 0.09299(14) 0.52123(18) 0.5267(2) 0.0366(7) Uani 1 1 d . . . . .
H10A H 0.102283 0.520155 0.583348 0.044 Uiso 1 1 calc R U . . .
C11 C 0.04854(15) 0.4740(2) 0.4634(3) 0.0467(9) Uani 1 1 d . . . . .
H11A H 0.027290 0.442006 0.477036 0.056 Uiso 1 1 calc R U . . .
C12 C 0.03539(15) 0.4737(2) 0.3813(3) 0.0495(10) Uani 1 1 d . . . . .
H12A H 0.006072 0.440403 0.339023 0.059 Uiso 1 1 calc R U . . .
C13 C 0.06493(14) 0.5219(2) 0.3612(2) 0.0428(9) Uani 1 1 d . . . . .
H13A H 0.055893 0.522226 0.304748 0.051 Uiso 1 1 calc R U . . .
C14 C 0.10788(13) 0.57003(19) 0.4232(2) 0.0331(7) Uani 1 1 d . . . . .
H14A H 0.127140 0.604213 0.407882 0.040 Uiso 1 1 calc R U . . .
C15 C 0.16141(12) 0.70406(16) 0.54083(18) 0.0239(6) Uani 1 1 d . . . . .
C16 C 0.20027(13) 0.74517(17) 0.5322(2) 0.0297(6) Uani 1 1 d . . . . .
H16A H 0.236981 0.723442 0.551543 0.036 Uiso 1 1 calc R U . . .
C17 C 0.18560(15) 0.81865(18) 0.4950(2) 0.0352(7) Uani 1 1 d . . . . .
H17A H 0.212453 0.846454 0.489210 0.042 Uiso 1 1 calc R U . . .
C18 C 0.13236(14) 0.85120(18) 0.4667(2) 0.0330(7) Uani 1 1 d . . . . .
H18A H 0.122543 0.900893 0.441013 0.040 Uiso 1 1 calc R U . . .
C19 C 0.09379(14) 0.81124(19) 0.4758(2) 0.0380(8) Uani 1 1 d . . . . .
H19A H 0.057278 0.833404 0.456828 0.046 Uiso 1 1 calc R U . . .
C20 C 0.10816(14) 0.73874(19) 0.5127(2) 0.0368(7) Uani 1 1 d . . . . .
H20A H 0.081253 0.711790 0.519034 0.044 Uiso 1 1 calc R U . . .
C21 C 0.38843(12) 0.59745(16) 0.81227(18) 0.0225(6) Uani 1 1 d . . . . .
C22 C 0.43775(11) 0.53871(16) 0.84765(17) 0.0228(6) Uani 1 1 d . . . . .
C23 C 0.43774(13) 0.47467(18) 0.8919(2) 0.0318(7) Uani 1 1 d . . . . .
H23A H 0.408598 0.469929 0.902734 0.038 Uiso 1 1 calc R U . . .
C24 C 0.47982(15) 0.4175(2) 0.9206(2) 0.0403(8) Uani 1 1 d . . . . .
H24A H 0.478904 0.373812 0.950080 0.048 Uiso 1 1 calc R U . . .
C25 C 0.52289(14) 0.42399(19) 0.9064(2) 0.0372(8) Uani 1 1 d . . . . .
H25A H 0.551780 0.385125 0.926334 0.045 Uiso 1 1 calc R U . . .
C26 C 0.52375(13) 0.48750(19) 0.8628(2) 0.0331(7) Uani 1 1 d . . . . .
H26A H 0.553072 0.492071 0.852342 0.040 Uiso 1 1 calc R U . . .
C27 C 0.48165(13) 0.54463(17) 0.83429(19) 0.0282(6) Uani 1 1 d . . . . .
H27A H 0.482912 0.588397 0.805233 0.034 Uiso 1 1 calc R U . . .
C28 C 0.41063(12) 0.67956(16) 0.81947(19) 0.0261(6) Uani 1 1 d . . . . .
C29 C 0.41302(13) 0.71273(18) 0.7547(2) 0.0320(7) Uani 1 1 d . . . . .
H29A H 0.398101 0.685459 0.702647 0.038 Uiso 1 1 calc R U . . .
C30 C 0.43728(15) 0.7860(2) 0.7657(3) 0.0458(9) Uani 1 1 d . . . . .
H30A H 0.439428 0.808002 0.721694 0.055 Uiso 1 1 calc R U . . .
C31 C 0.45823(14) 0.8267(2) 0.8411(3) 0.0506(11) Uani 1 1 d . . . . .
H31A H 0.474785 0.876458 0.848719 0.061 Uiso 1 1 calc R U . . .
C32 C 0.45492(14) 0.79480(19) 0.9045(3) 0.0447(9) Uani 1 1 d . . . . .
H32A H 0.468612 0.822909 0.955631 0.054 Uiso 1 1 calc R U . . .
C33 C 0.43165(13) 0.72159(18) 0.8941(2) 0.0342(7) Uani 1 1 d . . . . .
H33A H 0.430053 0.699868 0.938745 0.041 Uiso 1 1 calc R U . . .
C34 C 0.30026(15) 0.8595(2) 0.7135(2) 0.0389(8) Uani 1 1 d . . . . .
H34A H 0.300374 0.823321 0.673214 0.047 Uiso 1 1 calc R U . . .
H34B H 0.334820 0.849132 0.772086 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3006(2) 0.9417(2) 0.6882(3) 0.0531(10) Uani 1 1 d . . . . .
H35A H 0.282456 0.945979 0.625792 0.064 Uiso 1 1 calc R U . . .
H35B H 0.340636 0.962330 0.719556 0.064 Uiso 1 1 calc R U . . .
C36 C 0.26489(19) 0.9837(2) 0.7135(3) 0.0506(10) Uani 1 1 d . . . . .
H36A H 0.288680 0.996607 0.775358 0.061 Uiso 1 1 calc R U . . .
H36B H 0.247699 1.031559 0.679765 0.061 Uiso 1 1 calc R U . . .
C37 C 0.21869(16) 0.92552(19) 0.6926(2) 0.0411(8) Uani 1 1 d . . . . .
H37A H 0.204060 0.933676 0.728888 0.049 Uiso 1 1 calc R U . . .
H37B H 0.185699 0.929428 0.631632 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3037(2) 0.8501(2) 0.9079(2) 0.0528(10) Uani 1 1 d . . . . .
H38A H 0.268421 0.882211 0.883715 0.063 Uiso 1 1 calc R U . . .
H38B H 0.330471 0.876166 0.897038 0.063 Uiso 1 1 calc R U . . .
C39 C 0.33291(19) 0.8380(2) 1.0029(2) 0.0514(10) Uani 1 1 d . . . . .
H39A H 0.363047 0.877687 1.036796 0.062 Uiso 0.677(10) 1 calc R U P A 1
H39B H 0.304265 0.839431 1.017871 0.062 Uiso 0.677(10) 1 calc R U P A 1
H39C H 0.375566 0.833529 1.033330 0.062 Uiso 0.323(10) 1 calc R U P A 2
H39D H 0.324101 0.880911 1.028352 0.062 Uiso 0.323(10) 1 calc R U P A 2
C40 C 0.3587(3) 0.7616(3) 1.0176(3) 0.0483(18) Uani 0.677(10) 1 d . . P A 1
H40A H 0.367171 0.738443 1.071346 0.058 Uiso 0.677(10) 1 calc R U P A 1
H40B H 0.394695 0.762956 1.019234 0.058 Uiso 0.677(10) 1 calc R U P A 1
C40A C 0.3081(6) 0.7672(7) 1.0065(7) 0.051(4) Uani 0.323(10) 1 d . . P A 2
H40C H 0.268247 0.774830 0.991338 0.061 Uiso 0.323(10) 1 calc R U P A 2
H40D H 0.332386 0.743021 1.063893 0.061 Uiso 0.323(10) 1 calc R U P A 2
C41 C 0.3082(2) 0.7176(2) 0.9360(2) 0.0615(13) Uani 1 1 d . . . . .
H41A H 0.322823 0.670623 0.924407 0.074 Uiso 0.677(10) 1 calc R U P A 1
H41B H 0.276744 0.703010 0.942712 0.074 Uiso 0.677(10) 1 calc R U P A 1
H41C H 0.347591 0.698472 0.957449 0.074 Uiso 0.323(10) 1 calc R U P A 2
H41D H 0.281074 0.673355 0.916397 0.074 Uiso 0.323(10) 1 calc R U P A 2
C42 C 0.1366(3) 0.8031(4) 0.7772(5) 0.0616(19) Uani 0.614(6) 1 d D U P B 1
H42A H 0.162951 0.847281 0.795251 0.092 Uiso 0.614(6) 1 calc R U P B 1
H42B H 0.096656 0.821675 0.749696 0.092 Uiso 0.614(6) 1 calc R U P B 1
H42C H 0.147622 0.771910 0.827449 0.092 Uiso 0.614(6) 1 calc R U P B 1
C43 C 0.1404(5) 0.7553(6) 0.7154(7) 0.068(2) Uani 0.614(6) 1 d D U P B 1
H43A H 0.118934 0.787991 0.662607 0.081 Uiso 0.614(6) 1 calc R U P B 1
C44 C 0.1001(4) 0.6903(5) 0.6908(6) 0.079(2) Uani 0.614(6) 1 d D U P B 1
H44A H 0.089291 0.668270 0.635316 0.095 Uiso 0.614(6) 1 calc R U P B 1
H44B H 0.064278 0.707485 0.684989 0.095 Uiso 0.614(6) 1 calc R U P B 1
C45 C 0.1314(4) 0.6314(6) 0.7607(6) 0.087(3) Uani 0.614(6) 1 d D U P B 1
H45A H 0.104812 0.589094 0.749931 0.131 Uiso 0.614(6) 1 calc R U P B 1
H45B H 0.145266 0.655462 0.815942 0.131 Uiso 0.614(6) 1 calc R U P B 1
H45C H 0.164551 0.611192 0.761818 0.131 Uiso 0.614(6) 1 calc R U P B 1
C42A C 0.1486(10) 0.7552(12) 0.7379(14) 0.082(4) Uani 0.386(6) 1 d D U P B 2
H42D H 0.155037 0.792697 0.781925 0.099 Uiso 0.386(6) 1 calc R U P B 2
H42E H 0.116239 0.774757 0.681368 0.099 Uiso 0.386(6) 1 calc R U P B 2
C43A C 0.1314(6) 0.6794(10) 0.7547(12) 0.090(3) Uani 0.386(6) 1 d D U P B 2
H43C H 0.163350 0.659686 0.811456 0.108 Uiso 0.386(6) 1 calc R U P B 2
H43D H 0.124622 0.641591 0.710700 0.108 Uiso 0.386(6) 1 calc R U P B 2
C44A C 0.0763(5) 0.6877(10) 0.7527(9) 0.094(3) Uani 0.386(6) 1 d D U P B 2
H44C H 0.065172 0.636403 0.761943 0.112 Uiso 0.386(6) 1 calc R U P B 2
H44D H 0.084645 0.721497 0.800607 0.112 Uiso 0.386(6) 1 calc R U P B 2
C45A C 0.0261(6) 0.7205(10) 0.6705(10) 0.101(5) Uani 0.386(6) 1 d D U P B 2
H45D H -0.010282 0.699557 0.658820 0.152 Uiso 0.386(6) 1 calc R U P B 2
H45E H 0.029715 0.706774 0.623599 0.152 Uiso 0.386(6) 1 calc R U P B 2
H45F H 0.025983 0.776822 0.675268 0.152 Uiso 0.386(6) 1 calc R U P B 2
H1N1 H 0.3098(18) 0.678(2) 0.785(3) 0.050(11) Uiso 1 1 d . . . . .
H8 H 0.1690(12) 0.6190(16) 0.6243(19) 0.017(7) Uiso 1 1 d . . . . .
H21 H 0.3749(14) 0.5954(19) 0.852(2) 0.032(9) 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
Mg1 N1 2.007(3) . ?
Mg1 O1 2.040(3) . ?
Mg1 O2 2.113(3) . ?
Mg1 C42A 2.12(2) . ?
Mg1 C43 2.141(11) . ?
Mg1 H1N1 2.36(4) . ?
O1 C37 1.454(4) . ?
O1 C34 1.464(4) . ?
O2 C41 1.434(4) . ?
O2 C38 1.453(4) . ?
N1 C1 1.363(4) . ?
N1 H1N1 0.90(4) . ?
C1 C2 1.429(4) . ?
C1 C6 1.442(4) . ?
C2 C3 1.397(4) . ?
C2 C8 1.529(4) . ?
C3 C4 1.386(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(4) . ?
C4 C7 1.511(4) . ?
C5 C6 1.388(4) . ?
C5 H5A 0.9500 . ?
C6 C21 1.526(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.529(4) . ?
C8 C15 1.536(4) . ?
C8 H8 0.99(3) . ?
C9 C10 1.391(4) . ?
C9 C14 1.393(4) . ?
C10 C11 1.400(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.372(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.385(4) . ?
C15 C20 1.400(4) . ?
C16 C17 1.400(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.373(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C28 1.528(4) . ?
C21 C22 1.529(4) . ?
C21 H21 1.02(3) . ?
C22 C27 1.391(4) . ?
C22 C23 1.392(4) . ?
C23 C24 1.392(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.391(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.390(4) . ?
C28 C29 1.392(4) . ?
C29 C30 1.399(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.373(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.389(5) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.505(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.504(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.512(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40A 1.431(12) . ?
C39 C40 1.457(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C40 C41 1.578(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40A C41 1.590(13) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C42 C43 1.488(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.470(10) . ?
C43 H43A 1.0000 . ?
C44 C45 1.498(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C42A C43A 1.496(13) . ?
C42A H42D 0.9900 . ?
C42A H42E 0.9900 . ?
C43A C44A 1.529(12) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C45A 1.495(12) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 O1 106.24(10) . . ?
N1 Mg1 O2 91.72(10) . . ?
O1 Mg1 O2 87.54(10) . . ?
N1 Mg1 C42A 138.1(6) . . ?
O1 Mg1 C42A 114.2(6) . . ?
O2 Mg1 C42A 100.2(6) . . ?
N1 Mg1 C43 136.9(3) . . ?
O1 Mg1 C43 111.6(3) . . ?
O2 Mg1 C43 109.4(3) . . ?
N1 Mg1 H1N1 21.7(10) . . ?
O1 Mg1 H1N1 99.1(10) . . ?
O2 Mg1 H1N1 70.7(10) . . ?
C42A Mg1 H1N1 145.3(11) . . ?
C43 Mg1 H1N1 149.3(10) . . ?
C37 O1 C34 109.0(2) . . ?
C37 O1 Mg1 128.5(2) . . ?
C34 O1 Mg1 122.24(18) . . ?
C41 O2 C38 108.8(3) . . ?
C41 O2 Mg1 122.6(2) . . ?
C38 O2 Mg1 125.5(2) . . ?
C1 N1 Mg1 147.8(2) . . ?
C1 N1 H1N1 109(3) . . ?
Mg1 N1 H1N1 102(3) . . ?
N1 C1 C2 120.9(2) . . ?
N1 C1 C6 122.3(2) . . ?
C2 C1 C6 116.7(2) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 C8 121.5(2) . . ?
C1 C2 C8 118.8(2) . . ?
C4 C3 C2 123.5(3) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C7 122.0(3) . . ?
C5 C4 C7 121.2(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C21 121.1(2) . . ?
C1 C6 C21 118.5(2) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C2 112.7(2) . . ?
C9 C8 C15 108.5(2) . . ?
C2 C8 C15 115.1(2) . . ?
C9 C8 H8 104.3(17) . . ?
C2 C8 H8 106.3(16) . . ?
C15 C8 H8 109.3(17) . . ?
C10 C9 C14 117.7(3) . . ?
C10 C9 C8 121.4(3) . . ?
C14 C9 C8 120.9(3) . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C9 121.7(3) . . ?
C13 C14 H14A 119.1 . . ?
C9 C14 H14A 119.1 . . ?
C16 C15 C20 118.0(3) . . ?
C16 C15 C8 123.2(2) . . ?
C20 C15 C8 118.7(3) . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 121.6(3) . . ?
C19 C20 H20A 119.2 . . ?
C15 C20 H20A 119.2 . . ?
C6 C21 C28 113.1(2) . . ?
C6 C21 C22 112.8(2) . . ?
C28 C21 C22 111.2(2) . . ?
C6 C21 H21 107.6(19) . . ?
C28 C21 H21 105.6(19) . . ?
C22 C21 H21 105.9(18) . . ?
C27 C22 C23 118.1(3) . . ?
C27 C22 C21 122.7(3) . . ?
C23 C22 C21 119.1(3) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 121.1(3) . . ?
C22 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C33 C28 C29 118.5(3) . . ?
C33 C28 C21 119.6(3) . . ?
C29 C28 C21 121.8(3) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C32 C33 C28 121.1(3) . . ?
C32 C33 H33A 119.5 . . ?
C28 C33 H33A 119.5 . . ?
O1 C34 C35 105.9(3) . . ?
O1 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
O1 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 103.3(3) . . ?
C34 C35 H35A 111.1 . . ?
C36 C35 H35A 111.1 . . ?
C34 C35 H35B 111.1 . . ?
C36 C35 H35B 111.1 . . ?
H35A C35 H35B 109.1 . . ?
C37 C36 C35 102.5(3) . . ?
C37 C36 H36A 111.3 . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
O1 C37 C36 105.3(3) . . ?
O1 C37 H37A 110.7 . . ?
C36 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
C36 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
O2 C38 C39 106.1(3) . . ?
O2 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
O2 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C40A C39 C38 103.1(5) . . ?
C40 C39 C38 103.1(3) . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
C40A C39 H39C 111.1 . . ?
C38 C39 H39C 111.1 . . ?
C40A C39 H39D 111.1 . . ?
C38 C39 H39D 111.1 . . ?
H39C C39 H39D 109.1 . . ?
C39 C40 C41 100.5(4) . . ?
C39 C40 H40A 111.7 . . ?
C41 C40 H40A 111.7 . . ?
C39 C40 H40B 111.7 . . ?
C41 C40 H40B 111.7 . . ?
H40A C40 H40B 109.4 . . ?
C39 C40A C41 101.1(8) . . ?
C39 C40A H40C 111.5 . . ?
C41 C40A H40C 111.5 . . ?
C39 C40A H40D 111.5 . . ?
C41 C40A H40D 111.5 . . ?
H40C C40A H40D 109.4 . . ?
O2 C41 C40 102.4(3) . . ?
O2 C41 C40A 100.9(5) . . ?
O2 C41 H41A 111.3 . . ?
C40 C41 H41A 111.3 . . ?
O2 C41 H41B 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
O2 C41 H41C 111.6 . . ?
C40A C41 H41C 111.6 . . ?
O2 C41 H41D 111.6 . . ?
C40A C41 H41D 111.6 . . ?
H41C C41 H41D 109.4 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C42 107.0(8) . . ?
C44 C43 Mg1 125.8(8) . . ?
C42 C43 Mg1 115.2(6) . . ?
C44 C43 H43A 101.6 . . ?
C42 C43 H43A 101.6 . . ?
Mg1 C43 H43A 101.6 . . ?
C43 C44 C45 106.5(9) . . ?
C43 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43A C42A Mg1 113.4(15) . . ?
C43A C42A H42D 108.9 . . ?
Mg1 C42A H42D 108.9 . . ?
C43A C42A H42E 108.9 . . ?
Mg1 C42A H42E 108.9 . . ?
H42D C42A H42E 107.7 . . ?
C42A C43A C44A 110.7(13) . . ?
C42A C43A H43C 109.5 . . ?
C44A C43A H43C 109.5 . . ?
C42A C43A H43D 109.5 . . ?
C44A C43A H43D 109.5 . . ?
H43C C43A H43D 108.1 . . ?
C45A C44A C43A 113.5(11) . . ?
C45A C44A H44C 108.9 . . ?
C43A C44A H44C 108.9 . . ?
C45A C44A H44D 108.9 . . ?
C43A C44A H44D 108.9 . . ?
H44C C44A H44D 107.7 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?

_refine_diff_density_max         1.362
_refine_diff_density_min         -0.406
_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_FO7392_2b
_database_code_depnum_ccdc_archive 'CCDC 2152426'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-05-16 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         'C74 H72 Mg N2 O2, C4 H8 O'
_chemical_formula_sum            'C78 H80 Mg N2 O3'
_chemical_formula_weight         1117.75

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'
Mg Mg 0.0486 0.0363 '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                   11.6149(2)
_cell_length_b                   11.8127(3)
_cell_length_c                   23.2496(5)
_cell_angle_alpha                103.213(1)
_cell_angle_beta                 95.942(1)
_cell_angle_gamma                93.433(1)
_cell_volume                     3077.27(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    33576
_cell_measurement_theta_min      1.769
_cell_measurement_theta_max      26.372

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33576
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.769
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12477
_reflns_number_gt                9907
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0627P)²+15.0556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12477
_refine_ls_number_parameters     767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.2582
_refine_ls_wR_factor_gt          0.2448
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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
Mg1 Mg 0.42179(11) 0.68255(11) 0.73415(6) 0.0183(3) Uani 1 1 d . . . . .
O1 O 0.4955(3) 0.6040(2) 0.79593(13) 0.0279(7) Uani 1 1 d . . . . .
O2 O 0.5594(2) 0.6590(2) 0.68749(12) 0.0226(6) Uani 1 1 d . . . . .
N1 N 0.2961(3) 0.5777(3) 0.67987(15) 0.0202(7) Uani 1 1 d . . . . .
N2 N 0.4232(3) 0.8494(3) 0.77370(15) 0.0202(7) Uani 1 1 d . . . . .
C1 C 0.1859(3) 0.5249(3) 0.67699(17) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.1368(3) 0.4327(3) 0.62692(16) 0.0176(7) Uani 1 1 d . . . . .
C3 C 0.0280(3) 0.3781(3) 0.62641(17) 0.0190(7) Uani 1 1 d . . . . .
H3 H -0.002462 0.317810 0.592763 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0391(3) 0.4078(3) 0.67323(17) 0.0195(8) Uani 1 1 d . . . . .
C5 C 0.0068(3) 0.4992(3) 0.72059(17) 0.0202(8) Uani 1 1 d . . . . .
H5 H -0.038164 0.522873 0.752453 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1157(3) 0.5575(3) 0.72346(17) 0.0184(7) Uani 1 1 d . . . . .
C7 C 0.2054(3) 0.3986(3) 0.57385(17) 0.0199(8) Uani 1 1 d . . . . .
H7 H 0.231017 0.472944 0.563391 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1347(3) 0.3222(4) 0.51797(17) 0.0214(8) Uani 1 1 d . . . . .
C9 C 0.0891(3) 0.3750(4) 0.47295(18) 0.0259(9) Uani 1 1 d . . . . .
H9 H 0.100826 0.457272 0.478361 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0270(4) 0.3078(5) 0.42065(19) 0.0326(10) Uani 1 1 d . . . . .
H10 H -0.002284 0.343938 0.390286 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0081(4) 0.1886(4) 0.41293(19) 0.0331(11) Uani 1 1 d . . . . .
H11 H -0.033946 0.142729 0.377149 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0504(4) 0.1355(4) 0.4574(2) 0.0311(10) Uani 1 1 d . . . . .
H12 H 0.036061 0.053629 0.452347 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1139(3) 0.2027(4) 0.50926(18) 0.0252(9) Uani 1 1 d . . . . .
H13 H 0.143463 0.165734 0.539255 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3172(3) 0.3396(3) 0.58749(17) 0.0204(8) Uani 1 1 d . . . . .
C15 C 0.3977(3) 0.3258(4) 0.54637(19) 0.0277(9) Uani 1 1 d . . . . .
H15 H 0.382969 0.353041 0.511126 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4994(4) 0.2726(4) 0.5563(2) 0.0310(10) Uani 1 1 d . . . . .
H16 H 0.553195 0.263052 0.527766 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5219(3) 0.2336(4) 0.6080(2) 0.0293(10) Uani 1 1 d . . . . .
H17 H 0.591383 0.197979 0.615297 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4421(4) 0.2470(4) 0.6490(2) 0.0262(9) Uani 1 1 d . . . . .
H18 H 0.456835 0.220010 0.684319 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3399(3) 0.3000(4) 0.63861(18) 0.0251(9) Uani 1 1 d . . . . .
H19 H 0.285757 0.308824 0.666943 0.030 Uiso 1 1 calc R U . . .
C20 C -0.1564(3) 0.3442(4) 0.67299(19) 0.0255(9) Uani 1 1 d . . . . .
H20A H -0.208231 0.350190 0.637970 0.038 Uiso 1 1 calc R U . . .
H20B H -0.190055 0.379385 0.709161 0.038 Uiso 1 1 calc R U . . .
H20C H -0.146843 0.261796 0.671692 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1566(3) 0.6545(3) 0.77889(17) 0.0196(8) Uani 1 1 d . . . . .
H21 H 0.223986 0.700348 0.769081 0.024 Uiso 1 1 calc R U . . .
C22 C 0.2016(3) 0.6080(4) 0.83275(18) 0.0213(8) Uani 1 1 d . . . . .
C23 C 0.2207(4) 0.4917(4) 0.8273(2) 0.0276(9) Uani 1 1 d . . . . .
H23 H 0.205916 0.438924 0.789328 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2613(4) 0.4505(4) 0.8766(2) 0.0367(11) Uani 1 1 d . . . . .
H24 H 0.273272 0.370275 0.872045 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2842(4) 0.5261(4) 0.9321(2) 0.0374(11) Uani 1 1 d . . . . .
H25 H 0.311210 0.497935 0.965780 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2675(4) 0.6425(4) 0.9384(2) 0.0351(10) Uani 1 1 d . . . . .
H26 H 0.283575 0.695055 0.976381 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2273(4) 0.6832(4) 0.88907(19) 0.0288(9) Uani 1 1 d . . . . .
H27 H 0.217162 0.763880 0.893782 0.035 Uiso 1 1 calc R U . . .
C28 C 0.0627(3) 0.7382(3) 0.79215(17) 0.0194(8) Uani 1 1 d . . . . .
C29 C -0.0187(3) 0.7281(4) 0.83145(18) 0.0245(8) Uani 1 1 d . . . . .
H29 H -0.015213 0.667764 0.852306 0.029 Uiso 1 1 calc R U . . .
C30 C -0.1046(4) 0.8053(4) 0.84036(19) 0.0288(9) Uani 1 1 d . . . . .
H30 H -0.158611 0.797600 0.867516 0.035 Uiso 1 1 calc R U . . .
C31 C -0.1120(4) 0.8933(4) 0.8100(2) 0.0309(10) Uani 1 1 d . . . . .
H31 H -0.170876 0.945756 0.816074 0.037 Uiso 1 1 calc R U . . .
C32 C -0.0325(4) 0.9037(4) 0.7708(2) 0.0303(9) Uani 1 1 d . . . . .
H32 H -0.037218 0.963529 0.749600 0.036 Uiso 1 1 calc R U . . .
C33 C 0.0540(3) 0.8279(3) 0.76194(18) 0.0226(8) Uani 1 1 d . . . . .
H33 H 0.108121 0.836750 0.735003 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3540(3) 0.9350(3) 0.76164(17) 0.0175(7) Uani 1 1 d . . . . .
C35 C 0.3085(3) 1.0152(3) 0.80726(16) 0.0185(7) Uani 1 1 d . . . . .
C36 C 0.2315(3) 1.0934(3) 0.79246(17) 0.0207(8) Uani 1 1 d . . . . .
H36 H 0.202199 1.146741 0.823500 0.025 Uiso 1 1 calc R U . . .
C37 C 0.1964(3) 1.0956(3) 0.73382(17) 0.0195(8) Uani 1 1 d . . . . .
C38 C 0.2475(3) 1.0220(3) 0.68957(17) 0.0191(8) Uani 1 1 d . . . . .
H38 H 0.227466 1.024847 0.649288 0.023 Uiso 1 1 calc R U . . .
C39 C 0.3267(3) 0.9444(3) 0.70226(17) 0.0177(7) Uani 1 1 d . . . . .
C40 C 0.3441(3) 1.0119(3) 0.87163(17) 0.0209(8) Uani 1 1 d . . . . .
H40 H 0.334297 0.927718 0.872694 0.025 Uiso 1 1 calc R U . . .
C41 C 0.2661(4) 1.0739(3) 0.91506(17) 0.0225(8) Uani 1 1 d . . . . .
C42 C 0.1551(4) 1.0216(4) 0.91417(18) 0.0252(9) Uani 1 1 d . . . . .
H42 H 0.129924 0.950089 0.886173 0.030 Uiso 1 1 calc R U . . .
C43 C 0.0805(4) 1.0729(4) 0.95384(19) 0.0316(10) Uani 1 1 d . . . . .
H43 H 0.005131 1.035856 0.952801 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1151(4) 1.1767(4) 0.9945(2) 0.0363(11) Uani 1 1 d . . . . .
H44 H 0.064545 1.210953 1.021879 0.044 Uiso 1 1 calc R U . . .
C45 C 0.2249(4) 1.2310(4) 0.9951(2) 0.0362(11) Uani 1 1 d . . . . .
H45 H 0.248850 1.303498 1.022506 0.043 Uiso 1 1 calc R U . . .
C46 C 0.2998(4) 1.1798(4) 0.95571(19) 0.0298(9) Uani 1 1 d . . . . .
H46 H 0.374719 1.217599 0.956599 0.036 Uiso 1 1 calc R U . . .
C47 C 0.4739(3) 1.0499(3) 0.89057(17) 0.0211(8) Uani 1 1 d . . . . .
C48 C 0.5384(4) 0.9905(4) 0.92673(18) 0.0259(9) Uani 1 1 d . . . . .
H48 H 0.501517 0.928656 0.939867 0.031 Uiso 1 1 calc R U . . .
C49 C 0.6567(4) 1.0223(4) 0.94343(19) 0.0307(10) Uani 1 1 d . . . . .
H49 H 0.700102 0.982697 0.968425 0.037 Uiso 1 1 calc R U . . .
C50 C 0.7112(4) 1.1110(4) 0.9238(2) 0.0309(10) Uani 1 1 d . . . . .
H50 H 0.792335 1.130839 0.934506 0.037 Uiso 1 1 calc R U . . .
C51 C 0.6480(4) 1.1713(4) 0.8886(2) 0.0329(10) Uani 1 1 d . . . . .
H51 H 0.684788 1.234022 0.876153 0.039 Uiso 1 1 calc R U . . .
C52 C 0.5301(4) 1.1389(4) 0.87183(18) 0.0268(9) Uani 1 1 d . . . . .
H52 H 0.487220 1.178960 0.846874 0.032 Uiso 1 1 calc R U . . .
C53 C 0.1053(4) 1.1732(4) 0.71822(19) 0.0251(9) Uani 1 1 d . . . . .
H53A H 0.092322 1.162535 0.674923 0.038 Uiso 1 1 calc R U . . .
H53B H 0.131866 1.254932 0.736873 0.038 Uiso 1 1 calc R U . . .
H53C H 0.032518 1.152530 0.732763 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3908(3) 0.8760(3) 0.65327(16) 0.0186(7) Uani 1 1 d . . . . .
H54 H 0.391676 0.794905 0.659374 0.022 Uiso 1 1 calc R U . . .
C55 C 0.5186(3) 0.9234(4) 0.65852(18) 0.0224(8) Uani 1 1 d . . . . .
C56 C 0.5716(3) 1.0129(4) 0.70476(19) 0.0252(8) Uani 1 1 d . . . . .
H56 H 0.527907 1.048716 0.735284 0.030 Uiso 1 1 calc R U . . .
C57 C 0.6889(4) 1.0511(4) 0.7070(2) 0.0345(10) Uani 1 1 d . . . . .
H57 H 0.724108 1.113002 0.738809 0.041 Uiso 1 1 calc R U . . .
C58 C 0.7536(4) 0.9989(5) 0.6629(2) 0.0383(12) Uani 1 1 d . . . . .
H58 H 0.833122 1.024879 0.664448 0.046 Uiso 1 1 calc R U . . .
C59 C 0.7021(4) 0.9090(5) 0.6168(2) 0.0344(11) Uani 1 1 d . . . . .
H59 H 0.746370 0.872410 0.586789 0.041 Uiso 1 1 calc R U . . .
C60 C 0.5860(4) 0.8724(4) 0.61445(19) 0.0261(9) Uani 1 1 d . . . . .
H60 H 0.551152 0.811202 0.582209 0.031 Uiso 1 1 calc R U . . .
C61 C 0.3327(3) 0.8646(3) 0.59050(17) 0.0192(8) Uani 1 1 d . . . . .
C62 C 0.3468(4) 0.9539(4) 0.56104(18) 0.0247(8) Uani 1 1 d . . . . .
H62 H 0.394749 1.022827 0.580414 0.030 Uiso 1 1 calc R U . . .
C63 C 0.2925(4) 0.9440(4) 0.50431(18) 0.0270(9) Uani 1 1 d . . . . .
H63 H 0.303820 1.005565 0.484838 0.032 Uiso 1 1 calc R U . . .
C64 C 0.2212(4) 0.8443(4) 0.47554(18) 0.0270(9) Uani 1 1 d . . . . .
H64 H 0.181498 0.838360 0.436986 0.032 Uiso 1 1 calc R U . . .
C65 C 0.2086(4) 0.7541(4) 0.50347(19) 0.0273(9) Uani 1 1 d . . . . .
H65 H 0.162880 0.684210 0.483313 0.033 Uiso 1 1 calc R U . . .
C66 C 0.2621(3) 0.7646(4) 0.56081(18) 0.0231(8) Uani 1 1 d . . . . .
H66 H 0.250492 0.702753 0.580069 0.028 Uiso 1 1 calc R U . . .
C67 C 0.5267(6) 0.4856(5) 0.7752(3) 0.0563(17) Uani 1 1 d . . . . .
H67A H 0.594875 0.485311 0.752872 0.068 Uiso 1 1 calc R U . . .
H67B H 0.461183 0.436750 0.748679 0.068 Uiso 1 1 calc R U . . .
C68 C 0.5545(5) 0.4404(5) 0.8288(3) 0.0499(14) Uani 1 1 d . . . . .
H68A H 0.613190 0.382683 0.822600 0.060 Uiso 1 1 calc R U . . .
H68B H 0.484159 0.404103 0.840350 0.060 Uiso 1 1 calc R U . . .
C69 C 0.6023(6) 0.5498(6) 0.8746(3) 0.067(2) Uani 1 1 d . . . . .
H69A H 0.591908 0.541642 0.915240 0.080 Uiso 1 1 calc R U . . .
H69B H 0.686068 0.567085 0.872530 0.080 Uiso 1 1 calc R U . . .
C70 C 0.5329(4) 0.6445(4) 0.8587(2) 0.0354(10) Uani 1 1 d . . . . .
H70A H 0.465281 0.655271 0.881477 0.042 Uiso 1 1 calc R U . . .
H70B H 0.581544 0.719447 0.867201 0.042 Uiso 1 1 calc R U . . .
C71 C 0.6734(3) 0.7148(4) 0.71606(19) 0.0246(8) Uani 1 1 d . . . . .
H71A H 0.683116 0.715477 0.758942 0.030 Uiso 1 1 calc R U . . .
H71B H 0.683525 0.796127 0.711666 0.030 Uiso 1 1 calc R U . . .
C72 C 0.7590(4) 0.6410(4) 0.6838(2) 0.0379(11) Uani 1 1 d . . . . .
H72A H 0.777757 0.576378 0.702806 0.045 Uiso 1 1 calc R U . . .
H72B H 0.831755 0.688473 0.682972 0.045 Uiso 1 1 calc R U . . .
C73 C 0.6959(4) 0.5946(4) 0.6215(2) 0.0341(10) Uani 1 1 d . . . . .
H73A H 0.703856 0.652284 0.596956 0.041 Uiso 1 1 calc R U . . .
H73B H 0.725609 0.520822 0.601437 0.041 Uiso 1 1 calc R U . . .
C74 C 0.5710(4) 0.5747(4) 0.6327(2) 0.0302(10) Uani 1 1 d . . . . .
H74A H 0.516986 0.587627 0.599397 0.036 Uiso 1 1 calc R U . . .
H74B H 0.554261 0.494163 0.637009 0.036 Uiso 1 1 calc R U . . .
O1T O 0.8470(4) 0.4184(5) 0.85478(18) 0.0690(14) Uani 1 1 d . . . . .
C1T C 0.9014(8) 0.4653(7) 0.9130(3) 0.083(3) Uani 1 1 d . . . . .
H1TA H 0.842974 0.494300 0.939651 0.100 Uiso 1 1 calc R U . . .
H1TB H 0.958413 0.531420 0.913498 0.100 Uiso 1 1 calc R U . . .
C2T C 0.9603(5) 0.3729(5) 0.9332(2) 0.0504(14) Uani 1 1 d . . . . .
H2TA H 0.914010 0.339625 0.959836 0.060 Uiso 1 1 calc R U . . .
H2TB H 1.037879 0.403310 0.954929 0.060 Uiso 1 1 calc R U . . .
C3T C 0.9712(5) 0.2813(5) 0.8768(2) 0.0407(12) Uani 1 1 d . . . . .
H3TA H 1.053705 0.269500 0.872217 0.049 Uiso 1 1 calc R U . . .
H3TB H 0.929619 0.205829 0.877087 0.049 Uiso 1 1 calc R U . . .
C4T C 0.9155(5) 0.3321(5) 0.8278(2) 0.0427(12) Uani 1 1 d . . . . .
H4TA H 0.975801 0.366704 0.808214 0.051 Uiso 1 1 calc R U . . .
H4TB H 0.866737 0.270669 0.797374 0.051 Uiso 1 1 calc R U . . .
H1N2 H 0.437(4) 0.862(4) 0.814(2) 0.024(12) Uiso 1 1 d . . . . .
H1N1 H 0.328(5) 0.541(5) 0.645(2) 0.037(14) 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
Mg1 N2 1.973(4) . ?
Mg1 N1 1.986(3) . ?
Mg1 O2 2.021(3) . ?
Mg1 O1 2.026(3) . ?
O1 C70 1.440(5) . ?
O1 C67 1.452(5) . ?
O2 C74 1.451(5) . ?
O2 C71 1.464(4) . ?
N1 C1 1.378(5) . ?
N1 H1N1 0.95(5) . ?
N2 C34 1.388(5) . ?
N2 H1N2 0.92(5) . ?
C1 C6 1.419(5) . ?
C1 C2 1.441(5) . ?
C2 C3 1.381(5) . ?
C2 C7 1.528(5) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 C20 1.515(5) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C21 1.527(5) . ?
C7 C8 1.527(5) . ?
C7 C14 1.549(5) . ?
C7 H7 1.0000 . ?
C8 C13 1.382(6) . ?
C8 C9 1.411(6) . ?
C9 C10 1.392(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.380(6) . ?
C14 C15 1.395(5) . ?
C15 C16 1.394(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C28 1.525(5) . ?
C21 C22 1.535(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.384(6) . ?
C22 C27 1.396(6) . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.399(5) . ?
C28 C33 1.401(6) . ?
C29 C30 1.391(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.415(5) . ?
C34 C35 1.421(5) . ?
C35 C36 1.397(5) . ?
C35 C40 1.521(5) . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(5) . ?
C37 C53 1.511(5) . ?
C38 C39 1.393(5) . ?
C38 H38 0.9500 . ?
C39 C54 1.527(5) . ?
C40 C41 1.519(5) . ?
C40 C47 1.536(5) . ?
C40 H40 1.0000 . ?
C41 C46 1.391(6) . ?
C41 C42 1.392(6) . ?
C42 C43 1.394(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.382(6) . ?
C47 C48 1.401(5) . ?
C48 C49 1.393(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C61 1.517(5) . ?
C54 C55 1.538(5) . ?
C54 H54 1.0000 . ?
C55 C56 1.384(6) . ?
C55 C60 1.403(6) . ?
C56 C57 1.402(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.392(5) . ?
C61 C62 1.393(6) . ?
C62 C63 1.379(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.478(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.509(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.508(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.507(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.518(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.513(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O1T C4T 1.405(6) . ?
O1T C1T 1.406(8) . ?
C1T C2T 1.462(8) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T C3T 1.519(7) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T C4T 1.512(7) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 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
N2 Mg1 N1 129.29(15) . . ?
N2 Mg1 O2 109.20(14) . . ?
N1 Mg1 O2 102.47(13) . . ?
N2 Mg1 O1 106.41(14) . . ?
N1 Mg1 O1 111.31(14) . . ?
O2 Mg1 O1 91.54(13) . . ?
C70 O1 C67 109.6(3) . . ?
C70 O1 Mg1 132.9(3) . . ?
C67 O1 Mg1 117.4(3) . . ?
C74 O2 C71 110.4(3) . . ?
C74 O2 Mg1 129.7(2) . . ?
C71 O2 Mg1 118.6(2) . . ?
C1 N1 Mg1 143.5(3) . . ?
C1 N1 H1N1 108(3) . . ?
Mg1 N1 H1N1 107(3) . . ?
C34 N2 Mg1 131.3(3) . . ?
C34 N2 H1N2 107(3) . . ?
Mg1 N2 H1N2 112(3) . . ?
N1 C1 C6 121.7(3) . . ?
N1 C1 C2 121.7(3) . . ?
C6 C1 C2 116.6(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C7 120.6(3) . . ?
C1 C2 C7 119.0(3) . . ?
C2 C3 C4 122.8(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 C20 121.0(3) . . ?
C3 C4 C20 122.2(3) . . ?
C4 C5 C6 122.9(4) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C21 117.4(3) . . ?
C1 C6 C21 122.1(3) . . ?
C8 C7 C2 114.4(3) . . ?
C8 C7 C14 108.6(3) . . ?
C2 C7 C14 114.0(3) . . ?
C8 C7 H7 106.4 . . ?
C2 C7 H7 106.4 . . ?
C14 C7 H7 106.4 . . ?
C13 C8 C9 118.3(4) . . ?
C13 C8 C7 122.8(4) . . ?
C9 C8 C7 118.9(4) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 121.2(4) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C19 C14 C15 119.0(4) . . ?
C19 C14 C7 122.4(3) . . ?
C15 C14 C7 118.6(4) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.5(4) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C21 C6 110.5(3) . . ?
C28 C21 C22 113.0(3) . . ?
C6 C21 C22 113.0(3) . . ?
C28 C21 H21 106.6 . . ?
C6 C21 H21 106.6 . . ?
C22 C21 H21 106.6 . . ?
C23 C22 C27 117.6(4) . . ?
C23 C22 C21 121.8(4) . . ?
C27 C22 C21 120.6(4) . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
C29 C28 C33 117.8(4) . . ?
C29 C28 C21 123.5(4) . . ?
C33 C28 C21 118.7(3) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
N2 C34 C39 120.0(3) . . ?
N2 C34 C35 122.2(3) . . ?
C39 C34 C35 117.8(3) . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 C40 121.5(3) . . ?
C34 C35 C40 118.4(3) . . ?
C37 C36 C35 122.1(3) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 117.4(3) . . ?
C36 C37 C53 121.5(3) . . ?
C38 C37 C53 121.0(3) . . ?
C39 C38 C37 122.4(3) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C34 119.8(3) . . ?
C38 C39 C54 120.4(3) . . ?
C34 C39 C54 119.6(3) . . ?
C41 C40 C35 114.1(3) . . ?
C41 C40 C47 113.4(3) . . ?
C35 C40 C47 111.4(3) . . ?
C41 C40 H40 105.7 . . ?
C35 C40 H40 105.7 . . ?
C47 C40 H40 105.7 . . ?
C46 C41 C42 118.3(4) . . ?
C46 C41 C40 123.6(4) . . ?
C42 C41 C40 118.1(4) . . ?
C41 C42 C43 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.7(4) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C47 C48 118.7(4) . . ?
C52 C47 C40 122.2(4) . . ?
C48 C47 C40 119.1(4) . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 120.3(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 119.3(4) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C47 C52 C51 121.5(4) . . ?
C47 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C37 C53 H53A 109.5 . . ?
C37 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C37 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C61 C54 C39 114.7(3) . . ?
C61 C54 C55 110.0(3) . . ?
C39 C54 C55 112.4(3) . . ?
C61 C54 H54 106.4 . . ?
C39 C54 H54 106.4 . . ?
C55 C54 H54 106.4 . . ?
C56 C55 C60 118.0(4) . . ?
C56 C55 C54 123.7(4) . . ?
C60 C55 C54 118.3(4) . . ?
C55 C56 C57 120.7(4) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C57 119.7(4) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 119.9(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 121.5(4) . . ?
C59 C60 H60 119.2 . . ?
C55 C60 H60 119.2 . . ?
C66 C61 C62 118.0(4) . . ?
C66 C61 C54 120.7(3) . . ?
C62 C61 C54 121.3(3) . . ?
C63 C62 C61 121.2(4) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 120.2(4) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 119.3(4) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.8(4) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
O1 C67 C68 106.5(5) . . ?
O1 C67 H67A 110.4 . . ?
C68 C67 H67A 110.4 . . ?
O1 C67 H67B 110.4 . . ?
C68 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
C67 C68 C69 102.0(5) . . ?
C67 C68 H68A 111.4 . . ?
C69 C68 H68A 111.4 . . ?
C67 C68 H68B 111.4 . . ?
C69 C68 H68B 111.4 . . ?
H68A C68 H68B 109.2 . . ?
C70 C69 C68 104.7(4) . . ?
C70 C69 H69A 110.8 . . ?
C68 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
C68 C69 H69B 110.8 . . ?
H69A C69 H69B 108.9 . . ?
O1 C70 C69 104.8(4) . . ?
O1 C70 H70A 110.8 . . ?
C69 C70 H70A 110.8 . . ?
O1 C70 H70B 110.8 . . ?
C69 C70 H70B 110.8 . . ?
H70A C70 H70B 108.9 . . ?
O2 C71 C72 104.5(3) . . ?
O2 C71 H71A 110.8 . . ?
C72 C71 H71A 110.8 . . ?
O2 C71 H71B 110.8 . . ?
C72 C71 H71B 110.8 . . ?
H71A C71 H71B 108.9 . . ?
C71 C72 C73 103.6(4) . . ?
C71 C72 H72A 111.0 . . ?
C73 C72 H72A 111.0 . . ?
C71 C72 H72B 111.0 . . ?
C73 C72 H72B 111.0 . . ?
H72A C72 H72B 109.0 . . ?
C74 C73 C72 103.0(4) . . ?
C74 C73 H73A 111.2 . . ?
C72 C73 H73A 111.2 . . ?
C74 C73 H73B 111.2 . . ?
C72 C73 H73B 111.2 . . ?
H73A C73 H73B 109.1 . . ?
O2 C74 C73 105.4(3) . . ?
O2 C74 H74A 110.7 . . ?
C73 C74 H74A 110.7 . . ?
O2 C74 H74B 110.7 . . ?
C73 C74 H74B 110.7 . . ?
H74A C74 H74B 108.8 . . ?
C4T O1T C1T 106.9(4) . . ?
O1T C1T C2T 108.0(5) . . ?
O1T C1T H1TA 110.1 . . ?
C2T C1T H1TA 110.1 . . ?
O1T C1T H1TB 110.1 . . ?
C2T C1T H1TB 110.1 . . ?
H1TA C1T H1TB 108.4 . . ?
C1T C2T C3T 105.1(5) . . ?
C1T C2T H2TA 110.7 . . ?
C3T C2T H2TA 110.7 . . ?
C1T C2T H2TB 110.7 . . ?
C3T C2T H2TB 110.7 . . ?
H2TA C2T H2TB 108.8 . . ?
C4T C3T C2T 103.7(4) . . ?
C4T C3T H3TA 111.0 . . ?
C2T C3T H3TA 111.0 . . ?
C4T C3T H3TB 111.0 . . ?
C2T C3T H3TB 111.0 . . ?
H3TA C3T H3TB 109.0 . . ?
O1T C4T C3T 106.5(4) . . ?
O1T C4T H4TA 110.4 . . ?
C3T C4T H4TA 110.4 . . ?
O1T C4T H4TB 110.4 . . ?
C3T C4T H4TB 110.4 . . ?
H4TA C4T H4TB 108.6 . . ?

_refine_diff_density_max         0.703
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.087


####################################################################### 
# 
# 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_FO7375_1d
_database_code_depnum_ccdc_archive 'CCDC 2152423'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-05-16 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         'C60 H60 N2 O3 Sr [+ solvent]'
_chemical_formula_sum            'C60 H60 N2 O3 Sr'
_chemical_formula_weight         944.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sr Sr -1.5307 3.2498 '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                   11.8826(2)
_cell_length_b                   20.3808(4)
_cell_length_c                   23.1208(4)
_cell_angle_alpha                66.247(1)
_cell_angle_beta                 78.218(1)
_cell_angle_gamma                84.243(1)
_cell_volume                     5016.01(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    59393
_cell_measurement_theta_min      1.751
_cell_measurement_theta_max      27.484

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow-light-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    1.122
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59383
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             22603
_reflns_number_gt                16074
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0713P)²+25.4268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22603
_refine_ls_number_parameters     1233
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0902
_refine_ls_wR_factor_ref         0.2358
_refine_ls_wR_factor_gt          0.2093
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1A Sr 0.65042(4) 0.78917(3) 0.48630(2) 0.02640(13) Uani 1 1 d . . . . .
O1A O 0.7156(4) 0.8881(2) 0.37966(18) 0.0364(9) Uani 1 1 d . . . . .
O2A O 0.4778(3) 0.75972(19) 0.45025(16) 0.0282(8) Uani 1 1 d . . . . .
O3A O 0.5907(5) 0.6840(2) 0.59501(19) 0.0514(12) Uani 1 1 d . . . . .
N1A N 0.7267(4) 0.7015(3) 0.4367(2) 0.0333(10) Uani 1 1 d . . . . .
N2A N 0.7023(4) 0.8614(2) 0.5437(2) 0.0275(9) Uani 1 1 d . . . . .
C1A C 0.8188(4) 0.6836(3) 0.3997(2) 0.0255(10) Uani 1 1 d . . . . .
C2A C 0.9326(4) 0.7026(3) 0.3980(2) 0.0266(11) Uani 1 1 d . . . . .
C3A C 1.0256(4) 0.6861(3) 0.3585(2) 0.0264(11) Uani 1 1 d . . . . .
H3AA H 1.099888 0.700150 0.357827 0.032 Uiso 1 1 calc R U . . .
C4A C 1.0158(5) 0.6499(3) 0.3196(2) 0.0276(11) Uani 1 1 d . . . . .
C5A C 0.9034(4) 0.6320(3) 0.3212(2) 0.0243(10) Uani 1 1 d . . . . .
H5AA H 0.892743 0.608026 0.295097 0.029 Uiso 1 1 calc R U . . .
C6A C 0.8089(4) 0.6477(2) 0.3588(2) 0.0231(10) Uani 1 1 d . . . . .
C7A C 0.9511(5) 0.7385(3) 0.4399(3) 0.0323(12) Uani 1 1 d . . . . .
C8A C 0.9106(6) 0.7080(3) 0.5076(3) 0.0434(15) Uani 1 1 d . . . . .
H8AA H 0.869427 0.664516 0.526210 0.052 Uiso 1 1 calc R U . . .
C9A C 0.9309(6) 0.7413(4) 0.5469(3) 0.0514(17) Uani 1 1 d . . . . .
H9AA H 0.905599 0.720189 0.592085 0.062 Uiso 1 1 calc R U . . .
C10A C 0.9892(5) 0.8063(4) 0.5184(4) 0.0481(18) Uani 1 1 d . . . . .
H10A H 1.002004 0.830112 0.544264 0.058 Uiso 1 1 calc R U . . .
C11A C 1.0260(6) 0.8344(4) 0.4564(4) 0.055(2) Uani 1 1 d . . . . .
H11A H 1.066633 0.878027 0.438159 0.066 Uiso 1 1 calc R U . . .
C12A C 1.0073(5) 0.8019(4) 0.4158(3) 0.0442(15) Uani 1 1 d . . . . .
H12A H 1.034303 0.824444 0.370874 0.053 Uiso 1 1 calc R U . . .
C13A C 1.1158(4) 0.6292(3) 0.2800(2) 0.0268(11) Uani 1 1 d . . . . .
C14A C 1.2212(5) 0.6636(3) 0.2612(3) 0.0336(12) Uani 1 1 d . . . . .
H14A H 1.230024 0.700925 0.274475 0.040 Uiso 1 1 calc R U . . .
C15A C 1.3137(5) 0.6438(3) 0.2230(3) 0.0368(13) Uani 1 1 d . . . . .
H15A H 1.384800 0.667499 0.210683 0.044 Uiso 1 1 calc R U . . .
C16A C 1.3016(5) 0.5887(3) 0.2027(3) 0.0362(13) Uani 1 1 d . . . . .
H16A H 1.364539 0.575176 0.176836 0.043 Uiso 1 1 calc R U . . .
C17A C 1.1981(5) 0.5545(3) 0.2207(3) 0.0322(12) Uani 1 1 d . . . . .
H17A H 1.189486 0.517487 0.206991 0.039 Uiso 1 1 calc R U . . .
C18A C 1.1065(4) 0.5742(3) 0.2588(3) 0.0291(11) Uani 1 1 d . . . . .
H18A H 1.035792 0.550058 0.271029 0.035 Uiso 1 1 calc R U . . .
C19A C 0.6925(4) 0.6284(3) 0.3574(2) 0.0243(10) Uani 1 1 d . . . . .
C20A C 0.6313(5) 0.6726(3) 0.3102(3) 0.0297(11) Uani 1 1 d . . . . .
H20A H 0.665760 0.715254 0.278003 0.036 Uiso 1 1 calc R U . . .
C21A C 0.5222(5) 0.6566(3) 0.3085(3) 0.0390(14) Uani 1 1 d . . . . .
H21A H 0.482497 0.688091 0.275712 0.047 Uiso 1 1 calc R U . . .
C22A C 0.4716(5) 0.5953(3) 0.3543(3) 0.0412(14) Uani 1 1 d . . . . .
H22A H 0.397075 0.583538 0.352940 0.049 Uiso 1 1 calc R U . . .
C23A C 0.5290(6) 0.5503(4) 0.4027(3) 0.0446(15) Uani 1 1 d . . . . .
H23A H 0.493092 0.508261 0.435040 0.054 Uiso 1 1 calc R U . . .
C24A C 0.6388(5) 0.5665(3) 0.4041(3) 0.0354(13) Uani 1 1 d . . . . .
H24A H 0.677850 0.535057 0.437207 0.042 Uiso 1 1 calc R U . . .
C25A C 0.6377(4) 0.8695(3) 0.5959(2) 0.0236(10) Uani 1 1 d . . . . .
C26A C 0.5150(4) 0.8710(3) 0.6041(2) 0.0229(10) Uani 1 1 d . . . . .
C27A C 0.4479(4) 0.8713(3) 0.6608(2) 0.0253(10) Uani 1 1 d . . . . .
H27A H 0.366677 0.872103 0.664664 0.030 Uiso 1 1 calc R U . . .
C28A C 0.4929(4) 0.8704(3) 0.7124(2) 0.0248(10) Uani 1 1 d . . . . .
C29A C 0.6127(4) 0.8710(2) 0.7036(2) 0.0238(10) Uani 1 1 d . . . . .
H29A H 0.646658 0.870594 0.737516 0.029 Uiso 1 1 calc R U . . .
C30A C 0.6845(4) 0.8723(2) 0.6478(2) 0.0223(10) Uani 1 1 d . . . . .
C31A C 0.4539(4) 0.8759(3) 0.5526(3) 0.0259(11) Uani 1 1 d . . . . .
C32A C 0.4864(4) 0.9248(3) 0.4892(2) 0.0261(11) Uani 1 1 d . . . . .
H32A H 0.555155 0.950807 0.477651 0.031 Uiso 1 1 calc R U . . .
C33A C 0.4199(5) 0.9363(3) 0.4428(3) 0.0314(12) Uani 1 1 d . . . . .
H33A H 0.442817 0.970267 0.400208 0.038 Uiso 1 1 calc R U . . .
C34A C 0.3205(5) 0.8981(3) 0.4587(3) 0.0367(13) Uani 1 1 d . . . . .
H34A H 0.274060 0.906667 0.427338 0.044 Uiso 1 1 calc R U . . .
C35A C 0.2885(5) 0.8472(3) 0.5205(3) 0.0365(13) Uani 1 1 d . . . . .
H35A H 0.221741 0.819741 0.531102 0.044 Uiso 1 1 calc R U . . .
C36A C 0.3552(4) 0.8366(3) 0.5672(3) 0.0317(12) Uani 1 1 d . . . . .
H36A H 0.332596 0.801987 0.609523 0.038 Uiso 1 1 calc R U . . .
C37A C 0.4164(5) 0.8753(3) 0.7701(2) 0.0287(11) Uani 1 1 d . . . . .
C38A C 0.3038(5) 0.8518(3) 0.7881(3) 0.0406(14) Uani 1 1 d . . . . .
H38A H 0.276893 0.828189 0.765597 0.049 Uiso 1 1 calc R U . . .
C39A C 0.2301(6) 0.8625(3) 0.8389(3) 0.0459(16) Uani 1 1 d . . . . .
H39A H 0.153261 0.846281 0.850828 0.055 Uiso 1 1 calc R U . . .
C40A C 0.2685(6) 0.8968(3) 0.8721(3) 0.0470(17) Uani 1 1 d . . . . .
H40A H 0.217237 0.905913 0.905460 0.056 Uiso 1 1 calc R U . . .
C41A C 0.3804(6) 0.9175(3) 0.8566(3) 0.0414(15) Uani 1 1 d . . . . .
H41A H 0.407526 0.939331 0.880394 0.050 Uiso 1 1 calc R U . . .
C42A C 0.4541(5) 0.9068(3) 0.8067(2) 0.0317(12) Uani 1 1 d . . . . .
H42A H 0.531805 0.920889 0.796758 0.038 Uiso 1 1 calc R U . . .
C43A C 0.8109(4) 0.8775(3) 0.6416(2) 0.0229(10) Uani 1 1 d . . . . .
C44A C 0.8719(5) 0.8241(3) 0.6842(3) 0.0311(12) Uani 1 1 d . . . . .
H44A H 0.833745 0.782571 0.716057 0.037 Uiso 1 1 calc R U . . .
C45A C 0.9889(5) 0.8320(3) 0.6800(3) 0.0369(13) Uani 1 1 d . . . . .
H45A H 1.029343 0.795887 0.709752 0.044 Uiso 1 1 calc R U . . .
C46A C 1.0466(5) 0.8906(3) 0.6341(3) 0.0345(13) Uani 1 1 d . . . . .
H46A H 1.126686 0.894639 0.631312 0.041 Uiso 1 1 calc R U . . .
C47A C 0.9871(5) 0.9436(3) 0.5920(3) 0.0334(12) Uani 1 1 d . . . . .
H47A H 1.026287 0.984827 0.560340 0.040 Uiso 1 1 calc R U . . .
C48A C 0.8702(4) 0.9373(3) 0.5952(2) 0.0257(10) Uani 1 1 d . . . . .
H48A H 0.830454 0.974187 0.565617 0.031 Uiso 1 1 calc R U . . .
C49A C 0.7504(6) 0.9578(3) 0.3717(3) 0.0475(17) Uani 1 1 d . . . . .
H49A H 0.782139 0.954204 0.409287 0.057 Uiso 1 1 calc R U . . .
H49B H 0.684175 0.991955 0.366825 0.057 Uiso 1 1 calc R U . . .
C50A C 0.8409(5) 0.9821(3) 0.3120(3) 0.0390(13) Uani 1 1 d . . . . .
H50A H 0.917839 0.962561 0.321275 0.047 Uiso 1 1 calc R U . . .
H50B H 0.843637 1.035072 0.291004 0.047 Uiso 1 1 calc R U . . .
C51A C 0.7984(6) 0.9507(3) 0.2712(3) 0.0388(13) Uani 1 1 d . . . . .
H51A H 0.735061 0.980265 0.250694 0.047 Uiso 1 1 calc R U . . .
H51B H 0.861363 0.946112 0.237544 0.047 Uiso 1 1 calc R U . . .
C52A C 0.7569(6) 0.8781(3) 0.3198(3) 0.0386(14) Uani 1 1 d . . . . .
H52A H 0.694113 0.862040 0.306574 0.046 Uiso 1 1 calc R U . . .
H52B H 0.820432 0.841998 0.324729 0.046 Uiso 1 1 calc R U . . .
C53A C 0.4599(5) 0.7909(3) 0.3842(2) 0.0307(11) Uani 1 1 d . . . . .
H53A H 0.520358 0.773737 0.356839 0.037 Uiso 1 1 calc R U . . .
H53B H 0.462554 0.843880 0.367221 0.037 Uiso 1 1 calc R U . . .
C54A C 0.3426(5) 0.7676(3) 0.3844(3) 0.0362(13) Uani 1 1 d . . . . .
H54A H 0.346551 0.749686 0.350072 0.043 Uiso 1 1 calc R U . . .
H54B H 0.286367 0.808096 0.377675 0.043 Uiso 1 1 calc R U . . .
C55A C 0.3082(6) 0.7081(4) 0.4502(3) 0.0465(15) Uani 1 1 d . . . . .
H55A H 0.284957 0.664933 0.446360 0.056 Uiso 1 1 calc R U . . .
H55B H 0.244072 0.724009 0.476649 0.056 Uiso 1 1 calc R U . . .
C56A C 0.4172(5) 0.6932(3) 0.4790(3) 0.0402(14) Uani 1 1 d . . . . .
H56A H 0.397721 0.677774 0.526276 0.048 Uiso 1 1 calc R U . . .
H56B H 0.464697 0.655055 0.469029 0.048 Uiso 1 1 calc R U . . .
C57A C 0.6000(8) 0.6105(3) 0.6007(3) 0.065(2) Uani 1 1 d . . . . .
H57A H 0.644195 0.607313 0.560721 0.078 Uiso 1 1 calc R U . . .
H57B H 0.522750 0.590700 0.609313 0.078 Uiso 1 1 calc R U . . .
C58A C 0.6613(11) 0.5703(4) 0.6559(4) 0.089(3) Uani 1 1 d . . . . .
H58A H 0.632703 0.520858 0.680127 0.107 Uiso 1 1 calc R U . . .
H58B H 0.745329 0.568310 0.641076 0.107 Uiso 1 1 calc R U . . .
C59A C 0.6319(10) 0.6139(4) 0.6956(4) 0.082(3) Uani 1 1 d . . . . .
H59A H 0.573892 0.589010 0.734027 0.098 Uiso 1 1 calc R U . . .
H59B H 0.701488 0.620055 0.710142 0.098 Uiso 1 1 calc R U . . .
C60A C 0.5871(8) 0.6831(4) 0.6580(3) 0.063(2) Uani 1 1 d . . . . .
H60A H 0.634570 0.721815 0.655335 0.076 Uiso 1 1 calc R U . . .
H60B H 0.507076 0.690137 0.677773 0.076 Uiso 1 1 calc R U . . .
Sr1B Sr 0.83233(4) 0.70006(3) 1.02785(2) 0.02996(14) Uani 1 1 d . . . . .
O1B O 0.7993(4) 0.5902(2) 1.13143(18) 0.0371(9) Uani 1 1 d . . . . .
O2B O 1.0082(3) 0.7404(2) 1.05201(17) 0.0318(8) Uani 1 1 d . . . . .
O3B O 0.8673(5) 0.8126(3) 0.9243(2) 0.0658(15) Uani 1 1 d . . . . .
N1B N 0.7884(4) 0.6365(3) 0.9619(2) 0.0331(11) Uani 1 1 d . . . . .
N2B N 0.7522(4) 0.7778(3) 1.0879(2) 0.0343(11) Uani 1 1 d . . . . .
C1B C 0.8502(4) 0.6322(3) 0.9075(2) 0.0242(10) Uani 1 1 d . . . . .
C2B C 0.8004(4) 0.6297(3) 0.8572(2) 0.0230(10) Uani 1 1 d . . . . .
C3B C 0.8675(4) 0.6313(3) 0.8006(2) 0.0250(10) Uani 1 1 d . . . . .
H3BA H 0.830788 0.629369 0.768535 0.030 Uiso 1 1 calc R U . . .
C4B C 0.9880(4) 0.6356(3) 0.7881(2) 0.0251(10) Uani 1 1 d . . . . .
C5B C 1.0369(4) 0.6361(3) 0.8375(3) 0.0267(11) Uani 1 1 d . . . . .
H5BA H 1.118203 0.638362 0.830959 0.032 Uiso 1 1 calc R U . . .
C6B C 0.9736(4) 0.6333(3) 0.8963(2) 0.0277(11) Uani 1 1 d . . . . .
C7B C 0.6733(4) 0.6243(3) 0.8652(2) 0.0228(10) Uani 1 1 d . . . . .
C8B C 0.6092(5) 0.6808(3) 0.8267(3) 0.0314(12) Uani 1 1 d . . . . .
H8BA H 0.646502 0.723711 0.797077 0.038 Uiso 1 1 calc R U . . .
C9B C 0.4920(5) 0.6748(3) 0.8315(3) 0.0365(13) Uani 1 1 d . . . . .
H9BA H 0.449794 0.713278 0.804908 0.044 Uiso 1 1 calc R U . . .
C10B C 0.4369(5) 0.6131(3) 0.8746(3) 0.0317(12) Uani 1 1 d . . . . .
H10B H 0.356698 0.608853 0.877962 0.038 Uiso 1 1 calc R U . . .
C11B C 0.4987(5) 0.5577(3) 0.9129(3) 0.0328(12) Uani 1 1 d . . . . .
H11B H 0.461012 0.514862 0.942469 0.039 Uiso 1 1 calc R U . . .
C12B C 0.6155(4) 0.5637(3) 0.9087(3) 0.0284(11) Uani 1 1 d . . . . .
H12B H 0.656444 0.525389 0.936305 0.034 Uiso 1 1 calc R U . . .
C13B C 1.0582(5) 0.6306(3) 0.7295(2) 0.0292(11) Uani 1 1 d . . . . .
C14B C 1.0180(5) 0.5956(3) 0.6969(3) 0.0332(12) Uani 1 1 d . . . . .
H14B H 0.942828 0.576676 0.711877 0.040 Uiso 1 1 calc R U . . .
C15B C 1.0848(6) 0.5878(3) 0.6430(3) 0.0438(15) Uani 1 1 d . . . . .
H15B H 1.054948 0.563403 0.622130 0.053 Uiso 1 1 calc R U . . .
C16B C 1.1923(6) 0.6147(3) 0.6199(3) 0.0466(16) Uani 1 1 d . . . . .
H16B H 1.238175 0.608941 0.583410 0.056 Uiso 1 1 calc R U . . .
C17B C 1.2337(6) 0.6504(4) 0.6505(3) 0.0515(18) Uani 1 1 d . . . . .
H17B H 1.308817 0.669476 0.634621 0.062 Uiso 1 1 calc R U . . .
C18B C 1.1673(5) 0.6591(3) 0.7045(3) 0.0375(13) Uani 1 1 d . . . . .
H18B H 1.197147 0.684810 0.724131 0.045 Uiso 1 1 calc R U . . .
C19B C 1.0385(4) 0.6284(3) 0.9467(3) 0.0281(11) Uani 1 1 d . . . . .
C20B C 1.0131(5) 0.5765(3) 1.0093(3) 0.0332(12) Uani 1 1 d . . . . .
H20B H 0.946482 0.548292 1.022200 0.040 Uiso 1 1 calc R U . . .
C21B C 1.0857(5) 0.5661(3) 1.0531(3) 0.0398(14) Uani 1 1 d . . . . .
H21B H 1.068855 0.530141 1.095251 0.048 Uiso 1 1 calc R U . . .
C22B C 1.1818(5) 0.6078(4) 1.0354(3) 0.0474(17) Uani 1 1 d . . . . .
H22B H 1.231139 0.600168 1.065150 0.057 Uiso 1 1 calc R U . . .
C23B C 1.2053(5) 0.6600(4) 0.9747(3) 0.0434(16) Uani 1 1 d . . . . .
H23B H 1.270884 0.688836 0.962799 0.052 Uiso 1 1 calc R U . . .
C24B C 1.1348(5) 0.6715(3) 0.9306(3) 0.0367(13) Uani 1 1 d . . . . .
H24B H 1.151555 0.708683 0.889053 0.044 Uiso 1 1 calc R U . . .
C25B C 0.6641(4) 0.8050(3) 1.1190(2) 0.0259(10) Uani 1 1 d . . . . .
C26B C 0.6800(4) 0.8489(3) 1.1517(2) 0.0220(10) Uani 1 1 d . . . . .
C27B C 0.5867(4) 0.8743(3) 1.1845(2) 0.0223(10) Uani 1 1 d . . . . .
H27B H 0.601068 0.902092 1.206641 0.027 Uiso 1 1 calc R U . . .
C28B C 0.4720(4) 0.8607(3) 1.1865(2) 0.0237(10) Uani 1 1 d . . . . .
C29B C 0.4565(4) 0.8207(3) 1.1512(2) 0.0247(10) Uani 1 1 d . . . . .
H29B H 0.380352 0.811924 1.149769 0.030 Uiso 1 1 calc R U . . .
C30B C 0.5465(4) 0.7940(3) 1.1189(2) 0.0251(10) Uani 1 1 d . . . . .
C31B C 0.7987(4) 0.8702(3) 1.1485(2) 0.0216(10) Uani 1 1 d . . . . .
C32B C 0.8713(4) 0.8262(3) 1.1889(2) 0.0263(10) Uani 1 1 d . . . . .
H32B H 0.845323 0.780904 1.220558 0.032 Uiso 1 1 calc R U . . .
C33B C 0.9818(4) 0.8477(3) 1.1836(3) 0.0320(12) Uani 1 1 d . . . . .
H33B H 1.030488 0.817142 1.211811 0.038 Uiso 1 1 calc R U . . .
C34B C 1.0211(5) 0.9131(3) 1.1375(3) 0.0374(13) Uani 1 1 d . . . . .
H34B H 1.096872 0.927494 1.133616 0.045 Uiso 1 1 calc R U . . .
C35B C 0.9499(5) 0.9572(3) 1.0973(3) 0.0366(13) Uani 1 1 d . . . . .
H35B H 0.976096 1.002496 1.065842 0.044 Uiso 1 1 calc R U . . .
C36B C 0.8395(4) 0.9358(3) 1.1024(2) 0.0289(11) Uani 1 1 d . . . . .
H36B H 0.791320 0.966461 1.073906 0.035 Uiso 1 1 calc R U . . .
C37B C 0.3762(4) 0.8907(3) 1.2205(2) 0.0249(10) Uani 1 1 d . . . . .
C38B C 0.3949(4) 0.9339(3) 1.2517(2) 0.0274(11) Uani 1 1 d . . . . .
H38B H 0.471613 0.944347 1.250541 0.033 Uiso 1 1 calc R U . . .
C39B C 0.3041(5) 0.9622(3) 1.2847(3) 0.0302(11) Uani 1 1 d . . . . .
H39B H 0.320392 0.990998 1.305511 0.036 Uiso 1 1 calc R U . . .
C40B C 0.1934(5) 0.9487(4) 1.2872(3) 0.0438(15) Uani 1 1 d . . . . .
H40B H 0.131906 0.967649 1.309624 0.053 Uiso 1 1 calc R U . . .
C41B C 0.1718(5) 0.9069(4) 1.2566(3) 0.0528(19) Uani 1 1 d . . . . .
H41B H 0.094471 0.898016 1.257183 0.063 Uiso 1 1 calc R U . . .
C42B C 0.2616(5) 0.8774(4) 1.2245(3) 0.0424(15) Uani 1 1 d . . . . .
H42B H 0.243969 0.847499 1.204979 0.051 Uiso 1 1 calc R U . . .
C43B C 0.5259(4) 0.7539(3) 1.0803(3) 0.0256(10) Uani 1 1 d . . . . .
C44B C 0.4735(5) 0.7872(3) 1.0279(3) 0.0348(13) Uani 1 1 d . . . . .
H44B H 0.446456 0.835404 1.016986 0.042 Uiso 1 1 calc R U . . .
C45B C 0.4600(5) 0.7498(3) 0.9901(3) 0.0424(14) Uani 1 1 d . . . . .
H45B H 0.426280 0.773942 0.952909 0.051 Uiso 1 1 calc R U . . .
C46B C 0.4940(5) 0.6803(3) 1.0057(3) 0.0370(13) Uani 1 1 d . . . . .
H46B H 0.484926 0.655729 0.979735 0.044 Uiso 1 1 calc R U . . .
C47B C 0.5425(5) 0.6455(3) 1.0605(3) 0.0358(13) Uani 1 1 d . . . . .
H47B H 0.564579 0.596354 1.072884 0.043 Uiso 1 1 calc R U . . .
C48B C 0.5590(5) 0.6823(3) 1.0974(3) 0.0326(12) Uani 1 1 d . . . . .
H48B H 0.593176 0.658206 1.134418 0.039 Uiso 1 1 calc R U . . .
C49B C 0.7731(6) 0.5185(3) 1.1395(3) 0.0425(14) Uani 1 1 d . . . . .
H49C H 0.840252 0.485495 1.148839 0.051 Uiso 1 1 calc R U . . .
H49D H 0.749634 0.519106 1.100605 0.051 Uiso 1 1 calc R U . . .
C50B C 0.6743(6) 0.4964(4) 1.1964(3) 0.0487(16) Uani 1 1 d . . . . .
H50C H 0.673329 0.443747 1.220339 0.058 Uiso 1 1 calc R U . . .
H50D H 0.599374 0.513065 1.182489 0.058 Uiso 1 1 calc R U . . .
C51B C 0.7011(7) 0.5342(4) 1.2371(3) 0.060(2) Uani 1 1 d . . . . .
H51C H 0.631203 0.558595 1.251223 0.072 Uiso 1 1 calc R U . . .
H51D H 0.729488 0.499142 1.275683 0.072 Uiso 1 1 calc R U . . .
C52B C 0.7895(7) 0.5865(4) 1.1965(3) 0.0548(18) Uani 1 1 d . . . . .
H52C H 0.767228 0.633998 1.197942 0.066 Uiso 1 1 calc R U . . .
H52D H 0.863800 0.571143 1.211493 0.066 Uiso 1 1 calc R U . . .
C53B C 1.0466(5) 0.7106(3) 1.1128(2) 0.0323(12) Uani 1 1 d . . . . .
H53C H 1.057676 0.657945 1.127100 0.039 Uiso 1 1 calc R U . . .
H53D H 0.989901 0.721018 1.145946 0.039 Uiso 1 1 calc R U . . .
C54B C 1.1602(5) 0.7464(3) 1.1010(3) 0.0382(13) Uani 1 1 d . . . . .
H54C H 1.164062 0.761047 1.136465 0.046 Uiso 1 1 calc R U . . .
H54D H 1.225796 0.713410 1.097338 0.046 Uiso 1 1 calc R U . . .
C55B C 1.1620(6) 0.8109(4) 1.0388(3) 0.0504(17) Uani 1 1 d . . . . .
H55C H 1.171214 0.855325 1.044775 0.060 Uiso 1 1 calc R U . . .
H55D H 1.225927 0.806614 1.005437 0.060 Uiso 1 1 calc R U . . .
C56B C 1.0516(6) 0.8115(4) 1.0205(3) 0.0548(19) Uani 1 1 d . . . . .
H56C H 0.997320 0.845212 1.033716 0.066 Uiso 1 1 calc R U . . .
H56D H 1.061178 0.827219 0.973382 0.066 Uiso 1 1 calc R U . . .
C57B C 0.8878(8) 0.8160(4) 0.8591(3) 0.065(2) Uani 1 1 d . . . . .
H57C H 0.952959 0.847478 0.832122 0.078 Uiso 0.429(13) 1 calc R U P A 1
H57D H 0.903960 0.767704 0.858396 0.078 Uiso 0.429(13) 1 calc R U P A 1
H57E H 0.968647 0.801927 0.847345 0.078 Uiso 0.571(13) 1 calc R U P A 2
H57F H 0.837354 0.781927 0.856369 0.078 Uiso 0.571(13) 1 calc R U P A 2
C58B C 0.7809(13) 0.8457(8) 0.8375(6) 0.040(4) Uani 0.429(13) 1 d . . P A 1
H58C H 0.730053 0.806808 0.844008 0.047 Uiso 0.429(13) 1 calc R U P A 1
H58D H 0.795895 0.877141 0.791205 0.047 Uiso 0.429(13) 1 calc R U P A 1
C59B C 0.7229(15) 0.8898(9) 0.8777(8) 0.048(4) Uani 0.429(13) 1 d . U P A 1
H59C H 0.722936 0.941596 0.850003 0.057 Uiso 0.429(13) 1 calc R U P A 1
H59D H 0.642323 0.874998 0.896659 0.057 Uiso 0.429(13) 1 calc R U P A 1
C60B C 0.7885(13) 0.8758(7) 0.9278(6) 0.028(3) Uani 0.429(13) 1 d . U P A 1
H60C H 0.737665 0.862615 0.970299 0.034 Uiso 0.429(13) 1 calc R U P A 1
H60D H 0.833674 0.917971 0.919288 0.034 Uiso 0.429(13) 1 calc R U P A 1
C58D C 0.8651(14) 0.8876(6) 0.8148(6) 0.060(4) Uani 0.571(13) 1 d . . P A 2
H58E H 0.820678 0.886906 0.783245 0.072 Uiso 0.571(13) 1 calc R U P A 2
H58F H 0.937349 0.913659 0.791682 0.072 Uiso 0.571(13) 1 calc R U P A 2
C59D C 0.797(2) 0.9200(13) 0.8581(11) 0.119(8) Uani 0.571(13) 1 d . U P A 2
H59E H 0.809297 0.972219 0.840980 0.143 Uiso 0.571(13) 1 calc R U P A 2
H59F H 0.713721 0.911575 0.864507 0.143 Uiso 0.571(13) 1 calc R U P A 2
C60D C 0.8394(18) 0.8840(10) 0.9158(9) 0.078(5) Uani 0.571(13) 1 d . U P A 2
H60E H 0.908720 0.908232 0.914403 0.093 Uiso 0.571(13) 1 calc R U P A 2
H60F H 0.780668 0.885370 0.952485 0.093 Uiso 0.571(13) 1 calc R U P A 2
H2NB H 0.818(6) 0.794(4) 1.091(3) 0.06(2) Uiso 1 1 d . . . . .
H2NA H 0.777(6) 0.864(3) 0.543(3) 0.041(18) Uiso 1 1 d . . . . .
H1NA H 0.655(6) 0.692(4) 0.427(3) 0.05(2) Uiso 1 1 d . . . . .
H1NB H 0.720(5) 0.636(3) 0.956(3) 0.037(17) 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
Sr1A N1A 2.496(4) . ?
Sr1A O1A 2.504(4) . ?
Sr1A N2A 2.529(4) . ?
Sr1A O2A 2.571(4) . ?
Sr1A O3A 2.579(4) . ?
Sr1A C32A 3.235(5) . ?
Sr1A C31A 3.288(5) . ?
Sr1A C8A 3.388(6) . ?
Sr1A H1NA 2.81(7) . ?
O1A C49A 1.450(7) . ?
O1A C52A 1.458(6) . ?
O2A C56A 1.440(7) . ?
O2A C53A 1.452(6) . ?
O3A C60A 1.442(7) . ?
O3A C57A 1.444(8) . ?
N1A C1A 1.361(7) . ?
N1A H1NA 0.98(7) . ?
N2A C25A 1.353(6) . ?
N2A H2NA 0.90(6) . ?
C1A C2A 1.432(7) . ?
C1A C6A 1.437(7) . ?
C2A C3A 1.390(7) . ?
C2A C7A 1.486(7) . ?
C3A C4A 1.401(7) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.409(7) . ?
C4A C13A 1.481(7) . ?
C5A C6A 1.368(7) . ?
C5A H5AA 0.9500 . ?
C6A C19A 1.486(7) . ?
C7A C12A 1.366(8) . ?
C7A C8A 1.427(8) . ?
C8A C9A 1.403(8) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.401(10) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.306(10) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.409(9) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.398(7) . ?
C13A C18A 1.414(7) . ?
C14A C15A 1.397(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.408(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.379(8) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.389(7) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.390(7) . ?
C19A C24A 1.396(7) . ?
C20A C21A 1.379(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.368(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.385(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.386(8) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.430(7) . ?
C25A C30A 1.443(7) . ?
C26A C27A 1.389(7) . ?
C26A C31A 1.484(7) . ?
C27A C28A 1.397(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.397(7) . ?
C28A C37A 1.486(7) . ?
C29A C30A 1.386(7) . ?
C29A H29A 0.9500 . ?
C30A C43A 1.491(7) . ?
C31A C36A 1.393(7) . ?
C31A C32A 1.400(7) . ?
C32A C33A 1.392(7) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.384(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.386(9) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.403(8) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.391(8) . ?
C37A C42A 1.405(8) . ?
C38A C39A 1.394(8) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.388(10) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.368(9) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.378(7) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C43A C48A 1.394(7) . ?
C43A C44A 1.397(7) . ?
C44A C45A 1.395(8) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.367(8) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.377(8) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.392(7) . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
C49A C50A 1.502(8) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A C51A 1.516(8) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.508(8) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.516(7) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.520(8) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.524(9) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C57A C58A 1.500(10) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A C59A 1.489(11) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.442(10) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
Sr1B N2B 2.505(4) . ?
Sr1B N1B 2.515(4) . ?
Sr1B O1B 2.525(4) . ?
Sr1B O3B 2.555(5) . ?
Sr1B O2B 2.559(4) . ?
Sr1B C20B 3.248(5) . ?
Sr1B C48B 3.301(6) . ?
Sr1B C19B 3.357(5) . ?
Sr1B H2NB 2.82(7) . ?
O1B C49B 1.455(7) . ?
O1B C52B 1.456(7) . ?
O2B C56B 1.429(7) . ?
O2B C53B 1.438(6) . ?
O3B C60D 1.401(18) . ?
O3B C57B 1.452(9) . ?
O3B C60B 1.533(14) . ?
N1B C1B 1.352(6) . ?
N1B H1NB 0.85(6) . ?
N2B C25B 1.348(6) . ?
N2B H2NB 0.91(7) . ?
C1B C2B 1.430(7) . ?
C1B C6B 1.437(7) . ?
C2B C3B 1.375(7) . ?
C2B C7B 1.494(7) . ?
C3B C4B 1.406(7) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.385(7) . ?
C4B C13B 1.475(7) . ?
C5B C6B 1.394(7) . ?
C5B H5BA 0.9500 . ?
C6B C19B 1.490(7) . ?
C7B C12B 1.376(7) . ?
C7B C8B 1.405(7) . ?
C8B C9B 1.388(8) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.375(8) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.376(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.386(7) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.388(8) . ?
C13B C14B 1.398(8) . ?
C14B C15B 1.393(8) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.357(9) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.379(9) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.400(8) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.401(8) . ?
C19B C24B 1.408(7) . ?
C20B C21B 1.399(8) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.385(9) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.369(10) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.384(8) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.432(7) . ?
C25B C30B 1.437(7) . ?
C26B C27B 1.388(7) . ?
C26B C31B 1.495(6) . ?
C27B C28B 1.406(7) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.410(7) . ?
C28B C37B 1.473(7) . ?
C29B C30B 1.374(7) . ?
C29B H29B 0.9500 . ?
C30B C43B 1.496(7) . ?
C31B C32B 1.386(7) . ?
C31B C36B 1.389(7) . ?
C32B C33B 1.392(7) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.383(8) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.372(8) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.391(7) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B C42B 1.393(7) . ?
C37B C38B 1.400(7) . ?
C38B C39B 1.404(7) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.356(8) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.377(9) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.400(8) . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.370(7) . ?
C43B C48B 1.387(7) . ?
C44B C45B 1.409(8) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.355(8) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.390(8) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.392(7) . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
C49B C50B 1.520(9) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.528(9) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.461(10) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.522(8) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.506(9) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.454(9) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B C58D 1.442(13) . ?
C57B C58B 1.446(16) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B H57E 0.9900 . ?
C57B H57F 0.9900 . ?
C58B C59B 1.56(2) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.44(2) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C58D C59D 1.48(3) . ?
C58D H58E 0.9900 . ?
C58D H58F 0.9900 . ?
C59D C60D 1.41(3) . ?
C59D H59E 0.9900 . ?
C59D H59F 0.9900 . ?
C60D H60E 0.9900 . ?
C60D H60F 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
N1A Sr1A O1A 88.37(14) . . ?
N1A Sr1A N2A 143.94(15) . . ?
O1A Sr1A N2A 90.66(14) . . ?
N1A Sr1A O2A 74.78(13) . . ?
O1A Sr1A O2A 93.41(12) . . ?
N2A Sr1A O2A 141.22(13) . . ?
N1A Sr1A O3A 89.55(15) . . ?
O1A Sr1A O3A 177.55(15) . . ?
N2A Sr1A O3A 90.24(14) . . ?
O2A Sr1A O3A 87.31(13) . . ?
N1A Sr1A C32A 150.69(14) . . ?
O1A Sr1A C32A 75.56(13) . . ?
N2A Sr1A C32A 62.00(13) . . ?
O2A Sr1A C32A 81.78(12) . . ?
O3A Sr1A C32A 106.87(15) . . ?
N1A Sr1A C31A 156.73(14) . . ?
O1A Sr1A C31A 100.15(13) . . ?
N2A Sr1A C31A 58.27(13) . . ?
O2A Sr1A C31A 83.07(12) . . ?
O3A Sr1A C31A 82.26(14) . . ?
C32A Sr1A C31A 24.77(13) . . ?
N1A Sr1A C8A 59.67(15) . . ?
O1A Sr1A C8A 97.41(15) . . ?
N2A Sr1A C8A 84.78(14) . . ?
O2A Sr1A C8A 132.62(13) . . ?
O3A Sr1A C8A 80.41(16) . . ?
C32A Sr1A C8A 145.56(14) . . ?
C31A Sr1A C8A 138.88(13) . . ?
N1A Sr1A H1NA 20.1(14) . . ?
O1A Sr1A H1NA 90.7(14) . . ?
N2A Sr1A H1NA 163.9(14) . . ?
O2A Sr1A H1NA 54.7(14) . . ?
O3A Sr1A H1NA 87.7(14) . . ?
C32A Sr1A H1NA 133.7(14) . . ?
C31A Sr1A H1NA 137.0(14) . . ?
C8A Sr1A H1NA 79.1(14) . . ?
C49A O1A C52A 108.8(4) . . ?
C49A O1A Sr1A 124.1(3) . . ?
C52A O1A Sr1A 124.7(3) . . ?
C56A O2A C53A 105.0(4) . . ?
C56A O2A Sr1A 126.4(3) . . ?
C53A O2A Sr1A 123.2(3) . . ?
C60A O3A C57A 107.5(5) . . ?
C60A O3A Sr1A 126.9(4) . . ?
C57A O3A Sr1A 121.7(4) . . ?
C1A N1A Sr1A 144.5(4) . . ?
C1A N1A H1NA 110(4) . . ?
Sr1A N1A H1NA 99(4) . . ?
C25A N2A Sr1A 126.1(3) . . ?
C25A N2A H2NA 111(4) . . ?
Sr1A N2A H2NA 117(4) . . ?
N1A C1A C2A 120.6(4) . . ?
N1A C1A C6A 123.2(5) . . ?
C2A C1A C6A 116.1(4) . . ?
C3A C2A C1A 120.1(4) . . ?
C3A C2A C7A 120.1(5) . . ?
C1A C2A C7A 119.7(5) . . ?
C2A C3A C4A 123.6(5) . . ?
C2A C3A H3AA 118.2 . . ?
C4A C3A H3AA 118.2 . . ?
C3A C4A C5A 115.8(5) . . ?
C3A C4A C13A 123.3(5) . . ?
C5A C4A C13A 120.9(5) . . ?
C6A C5A C4A 122.9(4) . . ?
C6A C5A H5AA 118.5 . . ?
C4A C5A H5AA 118.5 . . ?
C5A C6A C1A 121.4(4) . . ?
C5A C6A C19A 120.1(4) . . ?
C1A C6A C19A 118.5(4) . . ?
C12A C7A C8A 116.8(5) . . ?
C12A C7A C2A 122.1(5) . . ?
C8A C7A C2A 121.2(5) . . ?
C9A C8A C7A 120.8(6) . . ?
C9A C8A Sr1A 94.4(4) . . ?
C7A C8A Sr1A 90.3(3) . . ?
C9A C8A H8AA 119.6 . . ?
C7A C8A H8AA 119.6 . . ?
Sr1A C8A H8AA 85.2 . . ?
C10A C9A C8A 118.8(7) . . ?
C10A C9A H9AA 120.6 . . ?
C8A C9A H9AA 120.6 . . ?
C11A C10A C9A 120.4(6) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C10A C11A C12A 122.0(7) . . ?
C10A C11A H11A 119.0 . . ?
C12A C11A H11A 119.0 . . ?
C7A C12A C11A 121.2(6) . . ?
C7A C12A H12A 119.4 . . ?
C11A C12A H12A 119.4 . . ?
C14A C13A C18A 117.6(5) . . ?
C14A C13A C4A 122.1(5) . . ?
C18A C13A C4A 120.3(5) . . ?
C15A C14A C13A 120.9(5) . . ?
C15A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C14A C15A C16A 120.2(5) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C17A C16A C15A 119.7(5) . . ?
C17A C16A H16A 120.2 . . ?
C15A C16A H16A 120.2 . . ?
C16A C17A C18A 120.0(5) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C13A 121.7(5) . . ?
C17A C18A H18A 119.2 . . ?
C13A C18A H18A 119.2 . . ?
C20A C19A C24A 117.3(5) . . ?
C20A C19A C6A 121.0(5) . . ?
C24A C19A C6A 121.6(5) . . ?
C21A C20A C19A 122.2(5) . . ?
C21A C20A H20A 118.9 . . ?
C19A C20A H20A 118.9 . . ?
C22A C21A C20A 119.6(5) . . ?
C22A C21A H21A 120.2 . . ?
C20A C21A H21A 120.2 . . ?
C21A C22A C23A 120.0(5) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C24A 120.2(6) . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A C19A 120.7(5) . . ?
C23A C24A H24A 119.6 . . ?
C19A C24A H24A 119.6 . . ?
N2A C25A C26A 119.9(4) . . ?
N2A C25A C30A 124.0(5) . . ?
C26A C25A C30A 115.9(4) . . ?
C27A C26A C25A 120.4(4) . . ?
C27A C26A C31A 117.2(4) . . ?
C25A C26A C31A 122.4(4) . . ?
C26A C27A C28A 123.8(5) . . ?
C26A C27A H27A 118.1 . . ?
C28A C27A H27A 118.1 . . ?
C27A C28A C29A 115.7(4) . . ?
C27A C28A C37A 121.1(5) . . ?
C29A C28A C37A 122.9(5) . . ?
C30A C29A C28A 123.3(5) . . ?
C30A C29A H29A 118.3 . . ?
C28A C29A H29A 118.3 . . ?
C29A C30A C25A 120.6(5) . . ?
C29A C30A C43A 119.1(4) . . ?
C25A C30A C43A 120.3(4) . . ?
C36A C31A C32A 117.8(5) . . ?
C36A C31A C26A 120.5(5) . . ?
C32A C31A C26A 121.4(4) . . ?
C36A C31A Sr1A 103.1(3) . . ?
C32A C31A Sr1A 75.5(3) . . ?
C26A C31A Sr1A 96.6(3) . . ?
C33A C32A C31A 121.3(5) . . ?
C33A C32A Sr1A 103.8(3) . . ?
C31A C32A Sr1A 79.8(3) . . ?
C33A C32A H32A 119.4 . . ?
C31A C32A H32A 119.4 . . ?
Sr1A C32A H32A 86.5 . . ?
C34A C33A C32A 120.0(5) . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0(5) . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A C36A 119.7(5) . . ?
C34A C35A H35A 120.1 . . ?
C36A C35A H35A 120.1 . . ?
C31A C36A C35A 121.2(5) . . ?
C31A C36A H36A 119.4 . . ?
C35A C36A H36A 119.4 . . ?
C38A C37A C42A 117.8(5) . . ?
C38A C37A C28A 121.2(5) . . ?
C42A C37A C28A 120.9(5) . . ?
C37A C38A C39A 120.4(6) . . ?
C37A C38A H38A 119.8 . . ?
C39A C38A H38A 119.8 . . ?
C40A C39A C38A 120.2(6) . . ?
C40A C39A H39A 119.9 . . ?
C38A C39A H39A 119.9 . . ?
C41A C40A C39A 119.9(6) . . ?
C41A C40A H40A 120.1 . . ?
C39A C40A H40A 120.1 . . ?
C40A C41A C42A 120.3(6) . . ?
C40A C41A H41A 119.9 . . ?
C42A C41A H41A 119.9 . . ?
C41A C42A C37A 121.3(6) . . ?
C41A C42A H42A 119.4 . . ?
C37A C42A H42A 119.4 . . ?
C48A C43A C44A 118.3(5) . . ?
C48A C43A C30A 120.9(4) . . ?
C44A C43A C30A 120.6(4) . . ?
C45A C44A C43A 119.8(5) . . ?
C45A C44A H44A 120.1 . . ?
C43A C44A H44A 120.1 . . ?
C46A C45A C44A 121.5(5) . . ?
C46A C45A H45A 119.2 . . ?
C44A C45A H45A 119.2 . . ?
C45A C46A C47A 119.1(5) . . ?
C45A C46A H46A 120.5 . . ?
C47A C46A H46A 120.5 . . ?
C46A C47A C48A 120.7(5) . . ?
C46A C47A H47A 119.7 . . ?
C48A C47A H47A 119.7 . . ?
C47A C48A C43A 120.6(5) . . ?
C47A C48A H48A 119.7 . . ?
C43A C48A H48A 119.7 . . ?
O1A C49A C50A 105.8(5) . . ?
O1A C49A H49A 110.6 . . ?
C50A C49A H49A 110.6 . . ?
O1A C49A H49B 110.6 . . ?
C50A C49A H49B 110.6 . . ?
H49A C49A H49B 108.7 . . ?
C49A C50A C51A 101.4(5) . . ?
C49A C50A H50A 111.5 . . ?
C51A C50A H50A 111.5 . . ?
C49A C50A H50B 111.5 . . ?
C51A C50A H50B 111.5 . . ?
H50A C50A H50B 109.3 . . ?
C52A C51A C50A 102.5(5) . . ?
C52A C51A H51A 111.3 . . ?
C50A C51A H51A 111.3 . . ?
C52A C51A H51B 111.3 . . ?
C50A C51A H51B 111.3 . . ?
H51A C51A H51B 109.2 . . ?
O1A C52A C51A 105.2(4) . . ?
O1A C52A H52A 110.7 . . ?
C51A C52A H52A 110.7 . . ?
O1A C52A H52B 110.7 . . ?
C51A C52A H52B 110.7 . . ?
H52A C52A H52B 108.8 . . ?
O2A C53A C54A 106.8(4) . . ?
O2A C53A H53A 110.4 . . ?
C54A C53A H53A 110.4 . . ?
O2A C53A H53B 110.4 . . ?
C54A C53A H53B 110.4 . . ?
H53A C53A H53B 108.6 . . ?
C53A C54A C55A 105.5(5) . . ?
C53A C54A H54A 110.6 . . ?
C55A C54A H54A 110.6 . . ?
C53A C54A H54B 110.6 . . ?
C55A C54A H54B 110.6 . . ?
H54A C54A H54B 108.8 . . ?
C54A C55A C56A 103.6(5) . . ?
C54A C55A H55A 111.0 . . ?
C56A C55A H55A 111.0 . . ?
C54A C55A H55B 111.0 . . ?
C56A C55A H55B 111.0 . . ?
H55A C55A H55B 109.0 . . ?
O2A C56A C55A 105.8(5) . . ?
O2A C56A H56A 110.6 . . ?
C55A C56A H56A 110.6 . . ?
O2A C56A H56B 110.6 . . ?
C55A C56A H56B 110.6 . . ?
H56A C56A H56B 108.7 . . ?
O3A C57A C58A 105.9(6) . . ?
O3A C57A H57A 110.5 . . ?
C58A C57A H57A 110.5 . . ?
O3A C57A H57B 110.5 . . ?
C58A C57A H57B 110.5 . . ?
H57A C57A H57B 108.7 . . ?
C59A C58A C57A 102.4(7) . . ?
C59A C58A H58A 111.3 . . ?
C57A C58A H58A 111.3 . . ?
C59A C58A H58B 111.3 . . ?
C57A C58A H58B 111.3 . . ?
H58A C58A H58B 109.2 . . ?
C60A C59A C58A 109.6(6) . . ?
C60A C59A H59A 109.8 . . ?
C58A C59A H59A 109.8 . . ?
C60A C59A H59B 109.8 . . ?
C58A C59A H59B 109.8 . . ?
H59A C59A H59B 108.2 . . ?
C59A C60A O3A 106.5(6) . . ?
C59A C60A H60A 110.4 . . ?
O3A C60A H60A 110.4 . . ?
C59A C60A H60B 110.4 . . ?
O3A C60A H60B 110.4 . . ?
H60A C60A H60B 108.6 . . ?
N2B Sr1B N1B 145.28(15) . . ?
N2B Sr1B O1B 89.98(15) . . ?
N1B Sr1B O1B 93.49(15) . . ?
N2B Sr1B O3B 89.08(17) . . ?
N1B Sr1B O3B 87.75(17) . . ?
O1B Sr1B O3B 178.75(15) . . ?
N2B Sr1B O2B 75.16(14) . . ?
N1B Sr1B O2B 138.63(13) . . ?
O1B Sr1B O2B 94.95(12) . . ?
O3B Sr1B O2B 84.01(15) . . ?
N2B Sr1B C20B 149.90(15) . . ?
N1B Sr1B C20B 62.34(14) . . ?
O1B Sr1B C20B 72.77(14) . . ?
O3B Sr1B C20B 107.73(16) . . ?
O2B Sr1B C20B 81.83(13) . . ?
N2B Sr1B C48B 62.18(14) . . ?
N1B Sr1B C48B 87.37(14) . . ?
O1B Sr1B C48B 67.71(14) . . ?
O3B Sr1B C48B 112.53(17) . . ?
O2B Sr1B C48B 133.04(12) . . ?
C20B Sr1B C48B 127.91(15) . . ?
N2B Sr1B C19B 155.96(14) . . ?
N1B Sr1B C19B 57.43(13) . . ?
O1B Sr1B C19B 97.10(13) . . ?
O3B Sr1B C19B 83.44(16) . . ?
O2B Sr1B C19B 81.34(12) . . ?
C20B Sr1B C19B 24.41(14) . . ?
C48B Sr1B C19B 141.56(13) . . ?
N2B Sr1B H2NB 18.4(14) . . ?
N1B Sr1B H2NB 162.1(15) . . ?
O1B Sr1B H2NB 93.5(14) . . ?
O3B Sr1B H2NB 85.3(14) . . ?
O2B Sr1B H2NB 56.9(15) . . ?
C20B Sr1B H2NB 135.6(15) . . ?
C48B Sr1B H2NB 80.1(15) . . ?
C19B Sr1B H2NB 137.6(15) . . ?
C49B O1B C52B 104.8(5) . . ?
C49B O1B Sr1B 127.3(3) . . ?
C52B O1B Sr1B 127.6(4) . . ?
C56B O2B C53B 105.7(4) . . ?
C56B O2B Sr1B 124.0(3) . . ?
C53B O2B Sr1B 125.3(3) . . ?
C60D O3B C57B 102.7(9) . . ?
C57B O3B C60B 108.9(6) . . ?
C60D O3B Sr1B 128.2(9) . . ?
C57B O3B Sr1B 126.8(4) . . ?
C60B O3B Sr1B 112.7(6) . . ?
C1B N1B Sr1B 129.7(4) . . ?
C1B N1B H1NB 102(4) . . ?
Sr1B N1B H1NB 120(4) . . ?
C25B N2B Sr1B 152.2(4) . . ?
C25B N2B H2NB 107(5) . . ?
Sr1B N2B H2NB 101(5) . . ?
N1B C1B C2B 124.0(4) . . ?
N1B C1B C6B 120.1(4) . . ?
C2B C1B C6B 115.9(4) . . ?
C3B C2B C1B 121.4(5) . . ?
C3B C2B C7B 118.2(4) . . ?
C1B C2B C7B 120.4(4) . . ?
C2B C3B C4B 123.0(5) . . ?
C2B C3B H3BA 118.5 . . ?
C4B C3B H3BA 118.5 . . ?
C5B C4B C3B 115.8(4) . . ?
C5B C4B C13B 122.2(5) . . ?
C3B C4B C13B 121.6(5) . . ?
C4B C5B C6B 123.8(5) . . ?
C4B C5B H5BA 118.1 . . ?
C6B C5B H5BA 118.1 . . ?
C5B C6B C1B 120.1(5) . . ?
C5B C6B C19B 117.7(5) . . ?
C1B C6B C19B 122.2(4) . . ?
C12B C7B C8B 117.8(5) . . ?
C12B C7B C2B 121.7(4) . . ?
C8B C7B C2B 120.5(5) . . ?
C9B C8B C7B 120.9(5) . . ?
C9B C8B H8BA 119.5 . . ?
C7B C8B H8BA 119.5 . . ?
C10B C9B C8B 120.0(5) . . ?
C10B C9B H9BA 120.0 . . ?
C8B C9B H9BA 120.0 . . ?
C9B C10B C11B 119.5(5) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C10B C11B C12B 120.6(5) . . ?
C10B C11B H11B 119.7 . . ?
C12B C11B H11B 119.7 . . ?
C7B C12B C11B 121.1(5) . . ?
C7B C12B H12B 119.4 . . ?
C11B C12B H12B 119.4 . . ?
C18B C13B C14B 116.6(5) . . ?
C18B C13B C4B 122.2(5) . . ?
C14B C13B C4B 121.2(5) . . ?
C15B C14B C13B 122.0(5) . . ?
C15B C14B H14B 119.0 . . ?
C13B C14B H14B 119.0 . . ?
C16B C15B C14B 120.5(6) . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B H15B 119.7 . . ?
C15B C16B C17B 118.9(6) . . ?
C15B C16B H16B 120.6 . . ?
C17B C16B H16B 120.6 . . ?
C16B C17B C18B 121.2(6) . . ?
C16B C17B H17B 119.4 . . ?
C18B C17B H17B 119.4 . . ?
C13B C18B C17B 120.7(6) . . ?
C13B C18B H18B 119.7 . . ?
C17B C18B H18B 119.7 . . ?
C20B C19B C24B 118.1(5) . . ?
C20B C19B C6B 121.3(5) . . ?
C24B C19B C6B 120.3(5) . . ?
C20B C19B Sr1B 73.4(3) . . ?
C24B C19B Sr1B 104.7(3) . . ?
C6B C19B Sr1B 97.0(3) . . ?
C21B C20B C19B 120.1(6) . . ?
C21B C20B Sr1B 103.6(3) . . ?
C19B C20B Sr1B 82.2(3) . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
Sr1B C20B H20B 84.3 . . ?
C22B C21B C20B 120.6(6) . . ?
C22B C21B H21B 119.7 . . ?
C20B C21B H21B 119.7 . . ?
C23B C22B C21B 119.6(6) . . ?
C23B C22B H22B 120.2 . . ?
C21B C22B H22B 120.2 . . ?
C22B C23B C24B 121.0(6) . . ?
C22B C23B H23B 119.5 . . ?
C24B C23B H23B 119.5 . . ?
C23B C24B C19B 120.6(6) . . ?
C23B C24B H24B 119.7 . . ?
C19B C24B H24B 119.7 . . ?
N2B C25B C26B 123.1(5) . . ?
N2B C25B C30B 121.4(5) . . ?
C26B C25B C30B 115.4(4) . . ?
C27B C26B C25B 121.0(4) . . ?
C27B C26B C31B 119.4(4) . . ?
C25B C26B C31B 119.5(4) . . ?
C26B C27B C28B 123.2(4) . . ?
C26B C27B H27B 118.4 . . ?
C28B C27B H27B 118.4 . . ?
C27B C28B C29B 115.5(4) . . ?
C27B C28B C37B 120.8(4) . . ?
C29B C28B C37B 123.5(4) . . ?
C30B C29B C28B 123.0(5) . . ?
C30B C29B H29B 118.5 . . ?
C28B C29B H29B 118.5 . . ?
C29B C30B C25B 121.6(4) . . ?
C29B C30B C43B 121.1(4) . . ?
C25B C30B C43B 117.3(4) . . ?
C32B C31B C36B 118.3(5) . . ?
C32B C31B C26B 122.5(5) . . ?
C36B C31B C26B 119.2(4) . . ?
C31B C32B C33B 120.6(5) . . ?
C31B C32B H32B 119.7 . . ?
C33B C32B H32B 119.7 . . ?
C34B C33B C32B 120.4(5) . . ?
C34B C33B H33B 119.8 . . ?
C32B C33B H33B 119.8 . . ?
C35B C34B C33B 119.4(5) . . ?
C35B C34B H34B 120.3 . . ?
C33B C34B H34B 120.3 . . ?
C34B C35B C36B 120.3(5) . . ?
C34B C35B H35B 119.9 . . ?
C36B C35B H35B 119.9 . . ?
C31B C36B C35B 120.9(5) . . ?
C31B C36B H36B 119.5 . . ?
C35B C36B H36B 119.5 . . ?
C42B C37B C38B 115.7(5) . . ?
C42B C37B C28B 122.4(5) . . ?
C38B C37B C28B 121.9(5) . . ?
C37B C38B C39B 122.3(5) . . ?
C37B C38B H38B 118.9 . . ?
C39B C38B H38B 118.9 . . ?
C40B C39B C38B 120.6(5) . . ?
C40B C39B H39B 119.7 . . ?
C38B C39B H39B 119.7 . . ?
C39B C40B C41B 118.7(6) . . ?
C39B C40B H40B 120.6 . . ?
C41B C40B H40B 120.6 . . ?
C40B C41B C42B 121.2(6) . . ?
C40B C41B H41B 119.4 . . ?
C42B C41B H41B 119.4 . . ?
C37B C42B C41B 121.5(5) . . ?
C37B C42B H42B 119.2 . . ?
C41B C42B H42B 119.2 . . ?
C44B C43B C48B 119.1(5) . . ?
C44B C43B C30B 120.6(5) . . ?
C48B C43B C30B 120.3(5) . . ?
C43B C44B C45B 119.9(5) . . ?
C43B C44B H44B 120.1 . . ?
C45B C44B H44B 120.1 . . ?
C46B C45B C44B 121.4(6) . . ?
C46B C45B H45B 119.3 . . ?
C44B C45B H45B 119.3 . . ?
C45B C46B C47B 118.7(5) . . ?
C45B C46B H46B 120.7 . . ?
C47B C46B H46B 120.7 . . ?
C46B C47B C48B 120.5(5) . . ?
C46B C47B H47B 119.7 . . ?
C48B C47B H47B 119.7 . . ?
C43B C48B C47B 120.3(5) . . ?
C43B C48B Sr1B 99.9(3) . . ?
C47B C48B Sr1B 89.1(3) . . ?
C43B C48B H48B 119.8 . . ?
C47B C48B H48B 119.8 . . ?
Sr1B C48B H48B 80.9 . . ?
O1B C49B C50B 103.5(5) . . ?
O1B C49B H49C 111.1 . . ?
C50B C49B H49C 111.1 . . ?
O1B C49B H49D 111.1 . . ?
C50B C49B H49D 111.1 . . ?
H49C C49B H49D 109.0 . . ?
C49B C50B C51B 102.7(5) . . ?
C49B C50B H50C 111.2 . . ?
C51B C50B H50C 111.2 . . ?
C49B C50B H50D 111.2 . . ?
C51B C50B H50D 111.2 . . ?
H50C C50B H50D 109.1 . . ?
C52B C51B C50B 106.6(5) . . ?
C52B C51B H51C 110.4 . . ?
C50B C51B H51C 110.4 . . ?
C52B C51B H51D 110.4 . . ?
C50B C51B H51D 110.4 . . ?
H51C C51B H51D 108.6 . . ?
O1B C52B C51B 106.9(5) . . ?
O1B C52B H52C 110.3 . . ?
C51B C52B H52C 110.3 . . ?
O1B C52B H52D 110.3 . . ?
C51B C52B H52D 110.3 . . ?
H52C C52B H52D 108.6 . . ?
O2B C53B C54B 105.4(4) . . ?
O2B C53B H53C 110.7 . . ?
C54B C53B H53C 110.7 . . ?
O2B C53B H53D 110.7 . . ?
C54B C53B H53D 110.7 . . ?
H53C C53B H53D 108.8 . . ?
C55B C54B C53B 105.0(5) . . ?
C55B C54B H54C 110.7 . . ?
C53B C54B H54C 110.7 . . ?
C55B C54B H54D 110.7 . . ?
C53B C54B H54D 110.7 . . ?
H54C C54B H54D 108.8 . . ?
C56B C55B C54B 105.2(5) . . ?
C56B C55B H55C 110.7 . . ?
C54B C55B H55C 110.7 . . ?
C56B C55B H55D 110.7 . . ?
C54B C55B H55D 110.7 . . ?
H55C C55B H55D 108.8 . . ?
O2B C56B C55B 107.9(5) . . ?
O2B C56B H56C 110.1 . . ?
C55B C56B H56C 110.1 . . ?
O2B C56B H56D 110.1 . . ?
C55B C56B H56D 110.1 . . ?
H56C C56B H56D 108.4 . . ?
C58D C57B O3B 110.4(8) . . ?
C58B C57B O3B 103.1(8) . . ?
C58B C57B H57C 111.1 . . ?
O3B C57B H57C 111.1 . . ?
C58B C57B H57D 111.1 . . ?
O3B C57B H57D 111.1 . . ?
H57C C57B H57D 109.1 . . ?
C58D C57B H57E 109.6 . . ?
O3B C57B H57E 109.6 . . ?
C58D C57B H57F 109.6 . . ?
O3B C57B H57F 109.6 . . ?
H57E C57B H57F 108.1 . . ?
C57B C58B C59B 107.4(10) . . ?
C57B C58B H58C 110.2 . . ?
C59B C58B H58C 110.2 . . ?
C57B C58B H58D 110.2 . . ?
C59B C58B H58D 110.2 . . ?
H58C C58B H58D 108.5 . . ?
C60B C59B C58B 107.3(12) . . ?
C60B C59B H59C 110.2 . . ?
C58B C59B H59C 110.2 . . ?
C60B C59B H59D 110.3 . . ?
C58B C59B H59D 110.3 . . ?
H59C C59B H59D 108.5 . . ?
C59B C60B O3B 102.9(10) . . ?
C59B C60B H60C 111.2 . . ?
O3B C60B H60C 111.2 . . ?
C59B C60B H60D 111.2 . . ?
O3B C60B H60D 111.2 . . ?
H60C C60B H60D 109.1 . . ?
C57B C58D C59D 102.2(13) . . ?
C57B C58D H58E 111.3 . . ?
C59D C58D H58E 111.3 . . ?
C57B C58D H58F 111.3 . . ?
C59D C58D H58F 111.4 . . ?
H58E C58D H58F 109.2 . . ?
C60D C59D C58D 103.1(18) . . ?
C60D C59D H59E 111.1 . . ?
C58D C59D H59E 111.1 . . ?
C60D C59D H59F 111.2 . . ?
C58D C59D H59F 111.2 . . ?
H59E C59D H59F 109.1 . . ?
O3B C60D C59D 109.8(16) . . ?
O3B C60D H60E 109.7 . . ?
C59D C60D H60E 109.8 . . ?
O3B C60D H60F 109.7 . . ?
C59D C60D H60F 109.7 . . ?
H60E C60D H60F 108.2 . . ?

_refine_diff_density_max         2.276
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_FO7505_2bPh
_database_code_depnum_ccdc_archive 'CCDC 2152425'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-05-16 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         'C47 H49 Mg N O2'
_chemical_formula_sum            'C47 H49 Mg N O2'
_chemical_formula_weight         684.18

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   28.1647(5)
_cell_length_b                   17.8406(4)
_cell_length_c                   18.1355(3)
_cell_angle_alpha                90
_cell_angle_beta                 124.063(1)
_cell_angle_gamma                90
_cell_volume                     7549.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    21851
_cell_measurement_theta_min      2.283
_cell_measurement_theta_max      27.484

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71041   28.153   17.825   18.128   89.893  123.979   90.081
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21851
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8616
_reflns_number_gt                6510
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0255P)²+20.0923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8616
_refine_ls_number_parameters     465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Mg1 Mg 0.23681(3) 0.75219(4) 0.76126(5) 0.01968(16) Uani 1 1 d . . . . .
O1 O 0.25075(7) 0.85268(8) 0.72460(11) 0.0235(3) Uani 1 1 d . . . . .
O2 O 0.29975(7) 0.77722(9) 0.89328(10) 0.0261(4) Uani 1 1 d . . . . .
N1 N 0.28293(8) 0.67338(10) 0.75100(12) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.15859(10) 0.73238(13) 0.75054(14) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.11369(10) 0.78270(14) 0.72546(16) 0.0288(5) Uani 1 1 d . . . . .
H2 H 0.119801 0.834391 0.720954 0.035 Uiso 1 1 calc R U . . .
C3 C 0.06038(11) 0.76053(16) 0.70674(18) 0.0349(6) Uani 1 1 d . . . . .
H3 H 0.031540 0.796935 0.690865 0.042 Uiso 1 1 calc R U . . .
C4 C 0.04965(11) 0.68596(16) 0.71132(18) 0.0363(6) Uani 1 1 d . . . . .
H4 H 0.012996 0.670323 0.696269 0.044 Uiso 1 1 calc R U . . .
C5 C 0.09277(11) 0.63430(15) 0.73801(18) 0.0340(6) Uani 1 1 d . . . . .
H5 H 0.086350 0.582875 0.743254 0.041 Uiso 1 1 calc R U . . .
C6 C 0.14560(10) 0.65761(14) 0.75722(16) 0.0269(5) Uani 1 1 d . . . . .
H6 H 0.174668 0.620913 0.775951 0.032 Uiso 1 1 calc R U . . .
C7 C 0.28739(9) 0.61989(11) 0.70128(13) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.23808(9) 0.59530(11) 0.61851(13) 0.0170(4) Uani 1 1 d . . . . .
C9 C 0.24391(9) 0.54009(12) 0.56952(14) 0.0190(4) Uani 1 1 d . . . . .
H9 H 0.210610 0.524254 0.514752 0.023 Uiso 1 1 calc R U . . .
C10 C 0.29602(9) 0.50722(12) 0.59698(14) 0.0207(4) Uani 1 1 d . . . . .
C11 C 0.34365(9) 0.52990(12) 0.67861(14) 0.0185(4) Uani 1 1 d . . . . .
H11 H 0.379668 0.507447 0.699511 0.022 Uiso 1 1 calc R U . . .
C12 C 0.34069(9) 0.58388(11) 0.73065(13) 0.0167(4) Uani 1 1 d . . . . .
C13 C 0.17940(9) 0.62665(12) 0.58821(14) 0.0183(4) Uani 1 1 d . . . . .
H13 H 0.177141 0.625641 0.641309 0.022 Uiso 1 1 calc R U . . .
C14 C 0.13011(9) 0.57871(12) 0.51705(15) 0.0217(5) Uani 1 1 d . . . . .
C15 C 0.10033(10) 0.53062(13) 0.53707(19) 0.0324(6) Uani 1 1 d . . . . .
H15 H 0.110014 0.527641 0.596293 0.039 Uiso 1 1 calc R U . . .
C16 C 0.05553(12) 0.48592(15) 0.4696(2) 0.0453(8) Uani 1 1 d . . . . .
H16 H 0.035137 0.452952 0.483531 0.054 Uiso 1 1 calc R U . . .
C17 C 0.04134(12) 0.48998(15) 0.3837(2) 0.0451(8) Uani 1 1 d . . . . .
H17 H 0.011478 0.459380 0.338738 0.054 Uiso 1 1 calc R U . . .
C18 C 0.07008(11) 0.53793(15) 0.36294(18) 0.0377(7) Uani 1 1 d . . . . .
H18 H 0.060157 0.540732 0.303583 0.045 Uiso 1 1 calc R U . . .
C19 C 0.11369(10) 0.58238(13) 0.42867(16) 0.0275(5) Uani 1 1 d . . . . .
H19 H 0.132914 0.616188 0.413360 0.033 Uiso 1 1 calc R U . . .
C20 C 0.16779(9) 0.70773(12) 0.55451(13) 0.0182(4) Uani 1 1 d . . . . .
C21 C 0.20279(10) 0.74700(13) 0.53670(15) 0.0243(5) Uani 1 1 d . . . . .
H21 H 0.237877 0.725418 0.551253 0.029 Uiso 1 1 calc R U . . .
C22 C 0.18696(11) 0.81789(13) 0.49763(16) 0.0276(5) Uani 1 1 d . . . . .
H22 H 0.211147 0.844218 0.485425 0.033 Uiso 1 1 calc R U . . .
C23 C 0.13616(10) 0.84981(13) 0.47668(15) 0.0271(5) Uani 1 1 d . . . . .
H23 H 0.125184 0.897811 0.449381 0.032 Uiso 1 1 calc R U . . .
C24 C 0.10134(10) 0.81207(13) 0.49535(16) 0.0274(5) Uani 1 1 d . . . . .
H24 H 0.066597 0.834253 0.481530 0.033 Uiso 1 1 calc R U . . .
C25 C 0.11710(9) 0.74183(13) 0.53423(14) 0.0232(5) Uani 1 1 d . . . . .
H25 H 0.093075 0.716329 0.547372 0.028 Uiso 1 1 calc R U . . .
C26 C 0.30115(11) 0.44720(14) 0.54286(16) 0.0316(6) Uani 1 1 d . . . . .
H26A H 0.263222 0.436811 0.489028 0.047 Uiso 1 1 calc R U . . .
H26B H 0.316675 0.401352 0.578427 0.047 Uiso 1 1 calc R U . . .
H26C H 0.326871 0.464575 0.526087 0.047 Uiso 1 1 calc R U . . .
C27 C 0.39345(8) 0.60363(12) 0.82265(14) 0.0177(4) Uani 1 1 d . . . . .
H27 H 0.381367 0.599731 0.864897 0.021 Uiso 1 1 calc R U . . .
C28 C 0.44164(9) 0.54677(12) 0.85413(13) 0.0187(4) Uani 1 1 d . . . . .
C29 C 0.44012(9) 0.48023(12) 0.89302(14) 0.0219(5) Uani 1 1 d . . . . .
H29 H 0.410546 0.472785 0.902537 0.026 Uiso 1 1 calc R U . . .
C30 C 0.48079(10) 0.42482(13) 0.91805(15) 0.0257(5) Uani 1 1 d . . . . .
H30 H 0.479018 0.379898 0.944539 0.031 Uiso 1 1 calc R U . . .
C31 C 0.52429(10) 0.43494(13) 0.90441(15) 0.0269(5) Uani 1 1 d . . . . .
H31 H 0.552237 0.396973 0.921194 0.032 Uiso 1 1 calc R U . . .
C32 C 0.52646(10) 0.50076(13) 0.86620(15) 0.0257(5) Uani 1 1 d . . . . .
H32 H 0.556030 0.507973 0.856605 0.031 Uiso 1 1 calc R U . . .
C33 C 0.48570(9) 0.55647(13) 0.84170(15) 0.0232(5) Uani 1 1 d . . . . .
H33 H 0.487966 0.601696 0.816180 0.028 Uiso 1 1 calc R U . . .
C34 C 0.41511(9) 0.68370(12) 0.83077(15) 0.0209(4) Uani 1 1 d . . . . .
C35 C 0.41570(10) 0.71772(14) 0.76226(16) 0.0280(5) Uani 1 1 d . . . . .
H35 H 0.399392 0.692749 0.706836 0.034 Uiso 1 1 calc R U . . .
C36 C 0.44020(11) 0.78838(15) 0.7749(2) 0.0373(6) Uani 1 1 d . . . . .
H36 H 0.441069 0.810959 0.728227 0.045 Uiso 1 1 calc R U . . .
C37 C 0.46318(11) 0.82585(14) 0.8544(2) 0.0401(7) Uani 1 1 d . . . . .
H37 H 0.480145 0.873807 0.862689 0.048 Uiso 1 1 calc R U . . .
C38 C 0.46140(11) 0.79335(14) 0.92173(19) 0.0358(6) Uani 1 1 d . . . . .
H38 H 0.476532 0.819394 0.976231 0.043 Uiso 1 1 calc R U . . .
C39 C 0.43770(9) 0.72305(13) 0.91024(16) 0.0266(5) Uani 1 1 d . . . . .
H39 H 0.436755 0.701136 0.957146 0.032 Uiso 1 1 calc R U . . .
C40 C 0.21874(11) 0.92190(13) 0.70631(17) 0.0280(5) Uani 1 1 d . . . . .
H40A H 0.209652 0.930348 0.751079 0.034 Uiso 1 1 calc R U . . .
H40B H 0.182516 0.920450 0.646416 0.034 Uiso 1 1 calc R U . . .
C41 C 0.25758(15) 0.98226(15) 0.7114(2) 0.0489(8) Uani 1 1 d . . . . .
H41A H 0.235126 1.023870 0.670228 0.059 Uiso 1 1 calc R U . . .
H41B H 0.282089 1.002403 0.772678 0.059 Uiso 1 1 calc R U . . .
C42 C 0.29280(13) 0.94438(16) 0.6849(2) 0.0454(7) Uani 1 1 d . . . . .
H42A H 0.330306 0.969629 0.711636 0.055 Uiso 1 1 calc R U . . .
H42B H 0.272780 0.944137 0.619320 0.055 Uiso 1 1 calc R U . . .
C43 C 0.30034(10) 0.86610(14) 0.72011(17) 0.0291(5) Uani 1 1 d . . . . .
H43A H 0.301215 0.829614 0.679753 0.035 Uiso 1 1 calc R U . . .
H43B H 0.336445 0.861728 0.779876 0.035 Uiso 1 1 calc R U . . .
C44 C 0.31875(17) 0.85037(15) 0.93304(19) 0.0554(9) Uani 1 1 d . . . . .
H44A H 0.286182 0.885938 0.905627 0.066 Uiso 1 1 calc R U . . .
H44B H 0.348287 0.869874 0.924565 0.066 Uiso 1 1 calc R U . . .
C45 C 0.34345(15) 0.84076(17) 1.03115(18) 0.0487(8) Uani 1 1 d . . . . .
H45A H 0.376246 0.874998 1.067747 0.058 Uiso 1 1 calc R U . . .
H45B H 0.314051 0.850251 1.043826 0.058 Uiso 1 1 calc R U . . .
C46 C 0.36204(16) 0.76194(19) 1.0482(2) 0.0582(9) Uani 1 1 d . . . . .
H46A H 0.363035 0.741966 1.099980 0.070 Uiso 1 1 calc R U . . .
H46B H 0.400429 0.756209 1.059031 0.070 Uiso 1 1 calc R U . . .
C47 C 0.31675(14) 0.72315(15) 0.96338(18) 0.0442(7) Uani 1 1 d . . . . .
H47A H 0.332466 0.677441 0.953612 0.053 Uiso 1 1 calc R U . . .
H47B H 0.283653 0.708883 0.965725 0.053 Uiso 1 1 calc R U . . .
H1N H 0.3172(11) 0.6825(14) 0.7978(17) 0.024(6) 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
Mg1 N1 1.992(2) . ?
Mg1 O1 2.0255(17) . ?
Mg1 O2 2.0785(17) . ?
Mg1 C1 2.130(2) . ?
Mg1 H1N 2.33(2) . ?
O1 C40 1.454(3) . ?
O1 C43 1.464(3) . ?
O2 C44 1.441(3) . ?
O2 C47 1.447(3) . ?
N1 C7 1.366(3) . ?
N1 H1N 0.87(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.398(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.428(3) . ?
C7 C12 1.433(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.526(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 C26 1.513(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C27 1.529(3) . ?
C13 C14 1.522(3) . ?
C13 C20 1.533(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.383(3) . ?
C14 C19 1.399(3) . ?
C15 C16 1.413(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 C25 1.398(3) . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(3) . ?
C27 C34 1.528(3) . ?
C27 H27 1.0000 . ?
C28 C33 1.391(3) . ?
C28 C29 1.394(3) . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 C39 1.396(3) . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.500(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.486(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.501(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.514(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.472(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.508(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 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 Mg1 O1 109.73(8) . . ?
N1 Mg1 O2 94.54(8) . . ?
O1 Mg1 O2 89.48(7) . . ?
N1 Mg1 C1 124.72(9) . . ?
O1 Mg1 C1 119.85(8) . . ?
O2 Mg1 C1 108.18(8) . . ?
N1 Mg1 H1N 21.5(6) . . ?
O1 Mg1 H1N 103.3(6) . . ?
O2 Mg1 H1N 73.8(6) . . ?
C1 Mg1 H1N 136.7(6) . . ?
C40 O1 C43 109.73(17) . . ?
C40 O1 Mg1 128.13(13) . . ?
C43 O1 Mg1 121.97(13) . . ?
C44 O2 C47 108.46(19) . . ?
C44 O2 Mg1 127.51(16) . . ?
C47 O2 Mg1 121.19(15) . . ?
C7 N1 Mg1 149.35(16) . . ?
C7 N1 H1N 108.2(16) . . ?
Mg1 N1 H1N 101.6(16) . . ?
C2 C1 C6 113.9(2) . . ?
C2 C1 Mg1 128.46(17) . . ?
C6 C1 Mg1 117.07(17) . . ?
C3 C2 C1 123.2(2) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 123.8(2) . . ?
C5 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
N1 C7 C8 120.91(19) . . ?
N1 C7 C12 122.15(19) . . ?
C8 C7 C12 116.90(18) . . ?
C9 C8 C7 119.59(19) . . ?
C9 C8 C13 121.27(18) . . ?
C7 C8 C13 119.03(18) . . ?
C10 C9 C8 123.2(2) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 C10 C11 117.1(2) . . ?
C9 C10 C26 122.1(2) . . ?
C11 C10 C26 120.7(2) . . ?
C12 C11 C10 122.6(2) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C7 120.62(19) . . ?
C11 C12 C27 120.78(18) . . ?
C7 C12 C27 118.54(18) . . ?
C14 C13 C8 112.87(17) . . ?
C14 C13 C20 107.62(17) . . ?
C8 C13 C20 115.81(17) . . ?
C14 C13 H13 106.7 . . ?
C8 C13 H13 106.7 . . ?
C20 C13 H13 106.7 . . ?
C15 C14 C19 118.0(2) . . ?
C15 C14 C13 121.7(2) . . ?
C19 C14 C13 120.3(2) . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 121.6(2) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C21 C20 C25 118.2(2) . . ?
C21 C20 C13 123.31(19) . . ?
C25 C20 C13 118.28(19) . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 121.1(2) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C34 111.23(17) . . ?
C28 C27 C12 111.85(17) . . ?
C34 C27 C12 114.34(17) . . ?
C28 C27 H27 106.3 . . ?
C34 C27 H27 106.3 . . ?
C12 C27 H27 106.3 . . ?
C33 C28 C29 118.1(2) . . ?
C33 C28 C27 122.95(19) . . ?
C29 C28 C27 118.86(19) . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.4(2) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 120.8(2) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C35 C34 C39 118.4(2) . . ?
C35 C34 C27 121.7(2) . . ?
C39 C34 C27 119.8(2) . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.6(2) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 121.0(2) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
O1 C40 C41 105.0(2) . . ?
O1 C40 H40A 110.8 . . ?
C41 C40 H40A 110.8 . . ?
O1 C40 H40B 110.8 . . ?
C41 C40 H40B 110.8 . . ?
H40A C40 H40B 108.8 . . ?
C42 C41 C40 104.4(2) . . ?
C42 C41 H41A 110.9 . . ?
C40 C41 H41A 110.9 . . ?
C42 C41 H41B 110.9 . . ?
C40 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 C43 104.2(2) . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
O1 C43 C42 105.3(2) . . ?
O1 C43 H43A 110.7 . . ?
C42 C43 H43A 110.7 . . ?
O1 C43 H43B 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
O2 C44 C45 106.4(2) . . ?
O2 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
O2 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 C44 103.3(2) . . ?
C46 C45 H45A 111.1 . . ?
C44 C45 H45A 111.1 . . ?
C46 C45 H45B 111.1 . . ?
C44 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
C45 C46 C47 103.1(3) . . ?
C45 C46 H46A 111.2 . . ?
C47 C46 H46A 111.2 . . ?
C45 C46 H46B 111.2 . . ?
C47 C46 H46B 111.2 . . ?
H46A C46 H46B 109.1 . . ?
O2 C47 C46 105.4(2) . . ?
O2 C47 H47A 110.7 . . ?
C46 C47 H47A 110.7 . . ?
O2 C47 H47B 110.7 . . ?
C46 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.056


####################################################################### 
# 
# 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_FO7542_2d
_database_code_depnum_ccdc_archive 'CCDC 2152428'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-05-16 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         'C82 H86 N2 O4 Sr2 [+ solvent]'
_chemical_formula_sum            'C82 H86 N2 O4 Sr2'
_chemical_formula_weight         1338.76

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'
Sr Sr -1.5307 3.2498 '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                   11.4529(4)
_cell_length_b                   12.3964(3)
_cell_length_c                   14.2573(4)
_cell_angle_alpha                76.074(2)
_cell_angle_beta                 83.267(1)
_cell_angle_gamma                82.325(2)
_cell_volume                     1939.45(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    23046
_cell_measurement_theta_min      1.703
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.421
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23046
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.703
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8773
_reflns_number_gt                6848
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+7.1282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8773
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Sr1 Sr 0.55241(4) 0.35832(3) 0.56909(3) 0.02523(11) Uani 1 1 d . . . . .
O1 O 0.4787(4) 0.2493(3) 0.7416(2) 0.0563(10) Uani 1 1 d . . . . .
O2 O 0.6822(3) 0.1803(2) 0.5515(2) 0.0373(7) Uani 1 1 d . . . . .
N1 N 0.5751(3) 0.4674(3) 0.3917(2) 0.0233(7) Uani 1 1 d . . . . .
C1 C 0.5611(3) 0.3910(3) 0.3374(2) 0.0197(7) Uani 1 1 d . . . . .
C2 C 0.6360(3) 0.3766(3) 0.2527(2) 0.0202(7) Uani 1 1 d . . . . .
C3 C 0.6192(3) 0.2942(3) 0.2056(3) 0.0252(8) Uani 1 1 d . . . . .
H3 H 0.670477 0.285663 0.149877 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5311(4) 0.2246(3) 0.2367(3) 0.0276(9) Uani 1 1 d . . . . .
C5 C 0.4539(3) 0.2434(3) 0.3154(3) 0.0253(8) Uani 1 1 d . . . . .
H5 H 0.390534 0.198511 0.336118 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4646(3) 0.3252(3) 0.3658(3) 0.0210(8) Uani 1 1 d . . . . .
C7 C 0.5142(4) 0.1368(4) 0.1832(3) 0.0404(11) Uani 1 1 d . . . . .
H7A H 0.434597 0.151077 0.160900 0.061 Uiso 1 1 calc R U . . .
H7B H 0.523844 0.062578 0.226820 0.061 Uiso 1 1 calc R U . . .
H7C H 0.573094 0.140111 0.127137 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3687(3) 0.3486(3) 0.4416(3) 0.0226(8) Uani 1 1 d . . . . .
C9 C 0.3236(3) 0.2542(3) 0.5106(3) 0.0255(8) Uani 1 1 d . . . . .
C10 C 0.4000(4) 0.1524(3) 0.5386(3) 0.0308(9) Uani 1 1 d . . . . .
H10 H 0.480233 0.149335 0.512512 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3607(4) 0.0581(4) 0.6025(3) 0.0391(11) Uani 1 1 d . . . . .
H11 H 0.414198 -0.007702 0.618342 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2445(4) 0.0585(4) 0.6437(4) 0.0458(12) Uani 1 1 d . . . . .
H12 H 0.218294 -0.005237 0.688756 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1682(4) 0.1551(4) 0.6167(3) 0.0410(11) Uani 1 1 d . . . . .
H13 H 0.088012 0.156407 0.643016 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2052(4) 0.2492(4) 0.5530(3) 0.0332(10) Uani 1 1 d . . . . .
H14 H 0.149375 0.313235 0.536801 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2993(3) 0.4571(3) 0.4153(3) 0.0221(8) Uani 1 1 d . . . . .
C16 C 0.3124(3) 0.5254(3) 0.3192(3) 0.0256(8) Uani 1 1 d . . . . .
H16 H 0.357586 0.491089 0.267296 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2454(4) 0.6276(4) 0.2913(3) 0.0352(10) Uani 1 1 d . . . . .
H17 H 0.255695 0.669291 0.226189 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1637(4) 0.6699(4) 0.3567(4) 0.0395(11) Uani 1 1 d . . . . .
H18 H 0.117425 0.739690 0.337231 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1515(4) 0.6077(4) 0.4511(3) 0.0348(10) Uani 1 1 d . . . . .
H19 H 0.096842 0.636029 0.497165 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2167(3) 0.5053(3) 0.4801(3) 0.0264(8) Uani 1 1 d . . . . .
H20 H 0.205879 0.465703 0.545798 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7315(3) 0.4542(3) 0.2112(3) 0.0236(8) Uani 1 1 d . . . . .
C22 C 0.7311(3) 0.4999(3) 0.1012(3) 0.0257(8) Uani 1 1 d . . . . .
C23 C 0.8322(4) 0.5104(5) 0.0390(3) 0.0512(14) Uani 1 1 d . . . . .
H23 H 0.907020 0.483025 0.063167 0.061 Uiso 1 1 calc R U . . .
C24 C 0.8262(5) 0.5610(6) -0.0596(4) 0.0656(18) Uani 1 1 d . . . . .
H24 H 0.896937 0.567433 -0.101660 0.079 Uiso 1 1 calc R U . . .
C25 C 0.7206(4) 0.6008(4) -0.0954(3) 0.0456(12) Uani 1 1 d . . . . .
H25 H 0.717036 0.634259 -0.162545 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6193(4) 0.5926(4) -0.0345(3) 0.0435(12) Uani 1 1 d . . . . .
H26 H 0.545052 0.621742 -0.059008 0.052 Uiso 1 1 calc R U . . .
C27 C 0.6246(4) 0.5421(4) 0.0626(3) 0.0358(10) Uani 1 1 d . . . . .
H27 H 0.553343 0.536247 0.104046 0.043 Uiso 1 1 calc R U . . .
C28 C 0.8533(3) 0.4071(3) 0.2450(3) 0.0271(9) Uani 1 1 d . . . . .
C29 C 0.9193(4) 0.4727(4) 0.2794(3) 0.0374(10) Uani 1 1 d . . . . .
H29 H 0.888579 0.547648 0.280135 0.045 Uiso 1 1 calc R U . . .
C30 C 1.0299(4) 0.4315(5) 0.3131(3) 0.0460(13) Uani 1 1 d . . . . .
H30 H 1.073538 0.477887 0.336601 0.055 Uiso 1 1 calc R U . . .
C31 C 1.0752(4) 0.3236(5) 0.3121(3) 0.0493(14) Uani 1 1 d . . . . .
H31 H 1.149684 0.294475 0.336242 0.059 Uiso 1 1 calc R U . . .
C32 C 1.0124(4) 0.2573(5) 0.2759(4) 0.0500(13) Uani 1 1 d . . . . .
H32 H 1.044687 0.183346 0.273142 0.060 Uiso 1 1 calc R U . . .
C33 C 0.9016(4) 0.2993(4) 0.2434(4) 0.0421(11) Uani 1 1 d . . . . .
H33 H 0.858408 0.252743 0.219615 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3559(5) 0.2338(5) 0.7651(4) 0.0562(14) Uani 1 1 d . . . . .
H34A H 0.335981 0.176052 0.734044 0.067 Uiso 0.70(3) 1 calc R U P A 1
H34B H 0.306773 0.304591 0.739664 0.067 Uiso 0.70(3) 1 calc R U P A 1
H34C H 0.323422 0.210835 0.712392 0.067 Uiso 0.30(3) 1 calc R U P A 2
H34D H 0.309095 0.303285 0.776627 0.067 Uiso 0.30(3) 1 calc R U P A 2
C35 C 0.3299(10) 0.1994(12) 0.8703(6) 0.045(3) Uani 0.70(3) 1 d . . P A 1
H35A H 0.271840 0.143793 0.887868 0.054 Uiso 0.70(3) 1 calc R U P A 1
H35B H 0.300272 0.264103 0.898996 0.054 Uiso 0.70(3) 1 calc R U P A 1
C35A C 0.355(2) 0.139(3) 0.859(2) 0.075(10) Uani 0.30(3) 1 d . . P A 2
H35C H 0.282990 0.150809 0.902727 0.090 Uiso 0.30(3) 1 calc R U P A 2
H35D H 0.358528 0.065395 0.843676 0.090 Uiso 0.30(3) 1 calc R U P A 2
C36 C 0.4543(6) 0.1468(5) 0.9018(4) 0.0638(17) Uani 1 1 d . . . . .
H36A H 0.463936 0.154122 0.968053 0.077 Uiso 0.70(3) 1 calc R U P A 1
H36B H 0.468075 0.066818 0.899842 0.077 Uiso 0.70(3) 1 calc R U P A 1
H36C H 0.494234 0.071062 0.926753 0.077 Uiso 0.30(3) 1 calc R U P A 2
H36D H 0.431905 0.183076 0.957052 0.077 Uiso 0.30(3) 1 calc R U P A 2
C37 C 0.5363(5) 0.2142(6) 0.8280(4) 0.0634(17) Uani 1 1 d . . . . .
H37A H 0.553077 0.279771 0.850345 0.076 Uiso 1 1 calc R U . . .
H37B H 0.611997 0.168221 0.817010 0.076 Uiso 1 1 calc R U . . .
C38 C 0.7039(5) 0.0749(4) 0.6194(5) 0.0700(19) Uani 1 1 d . . . . .
H38A H 0.636331 0.030688 0.626189 0.084 Uiso 1 1 calc R U . . .
H38B H 0.714318 0.087241 0.683838 0.084 Uiso 1 1 calc R U . . .
C39 C 0.8134(5) 0.0144(5) 0.5814(4) 0.0641(17) Uani 1 1 d . . . . .
H39A H 0.794405 -0.050977 0.559876 0.077 Uiso 1 1 calc R U . . .
H39B H 0.869508 -0.011912 0.631991 0.077 Uiso 1 1 calc R U . . .
C40 C 0.8661(4) 0.0984(4) 0.4962(4) 0.0507(13) Uani 1 1 d . . . . .
H40A H 0.925784 0.136860 0.516617 0.061 Uiso 1 1 calc R U . . .
H40B H 0.902957 0.061933 0.443742 0.061 Uiso 1 1 calc R U . . .
C41 C 0.7593(4) 0.1787(4) 0.4643(3) 0.0382(11) Uani 1 1 d . . . . .
H41A H 0.782609 0.254299 0.433941 0.046 Uiso 1 1 calc R U . . .
H41B H 0.719736 0.152762 0.416951 0.046 Uiso 1 1 calc R U . . .
H1N H 0.633(3) 0.493(3) 0.378(3) 0.012(10) Uiso 1 1 d . . . . .
H21 H 0.715(3) 0.515(3) 0.238(3) 0.021(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
Sr1 O2 2.539(3) . ?
Sr1 N1 2.567(3) . ?
Sr1 N1 2.581(3) 2_666 ?
Sr1 O1 2.608(3) . ?
Sr1 C8 2.968(4) . ?
Sr1 C16 3.048(4) 2_666 ?
Sr1 C15 3.089(4) 2_666 ?
Sr1 C1 3.222(3) . ?
Sr1 C20 3.245(4) 2_666 ?
Sr1 C17 3.273(4) 2_666 ?
Sr1 C6 3.309(4) . ?
Sr1 C9 3.340(4) . ?
Sr1 H1N 2.95(4) . ?
O1 C37 1.414(6) . ?
O1 C34 1.435(6) . ?
O2 C38 1.437(5) . ?
O2 C41 1.442(5) . ?
N1 C1 1.394(5) . ?
N1 H1N 0.76(4) . ?
C1 C6 1.423(5) . ?
C1 C2 1.431(5) . ?
C2 C3 1.393(5) . ?
C2 C21 1.526(5) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 C7 1.514(6) . ?
C5 C6 1.401(5) . ?
C5 H5 0.9500 . ?
C6 C8 1.499(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.446(5) . ?
C8 C15 1.456(5) . ?
C9 C14 1.422(5) . ?
C9 C10 1.436(5) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.420(5) . ?
C15 C16 1.430(5) . ?
C16 C17 1.385(6) . ?
C16 H16 1.0000 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C28 1.524(5) . ?
C21 C22 1.535(5) . ?
C21 H21 0.92(4) . ?
C22 C23 1.374(6) . ?
C22 C27 1.383(6) . ?
C23 C24 1.400(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.354(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.382(6) . ?
C28 C29 1.384(6) . ?
C29 C30 1.396(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.463(9) . ?
C34 C35A 1.55(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C35 C36 1.555(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35A C36 1.37(3) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36 C37 1.497(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.488(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.520(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.510(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 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
O2 Sr1 N1 98.46(10) . . ?
O2 Sr1 N1 173.23(10) . 2_666 ?
N1 Sr1 N1 87.80(10) . 2_666 ?
O2 Sr1 O1 87.20(11) . . ?
N1 Sr1 O1 166.79(12) . . ?
N1 Sr1 O1 87.21(12) 2_666 . ?
O2 Sr1 C8 98.34(10) . . ?
N1 Sr1 C8 62.19(11) . . ?
N1 Sr1 C8 86.83(10) 2_666 . ?
O1 Sr1 C8 105.30(11) . . ?
O2 Sr1 C16 106.12(10) . 2_666 ?
N1 Sr1 C16 105.71(11) . 2_666 ?
N1 Sr1 C16 69.46(11) 2_666 2_666 ?
O1 Sr1 C16 83.92(11) . 2_666 ?
C8 Sr1 C16 154.31(10) . 2_666 ?
O2 Sr1 C15 111.68(10) . 2_666 ?
N1 Sr1 C15 78.79(10) . 2_666 ?
N1 Sr1 C15 66.88(10) 2_666 2_666 ?
O1 Sr1 C15 110.30(11) . 2_666 ?
C8 Sr1 C15 133.79(10) . 2_666 ?
C16 Sr1 C15 26.94(10) 2_666 2_666 ?
O2 Sr1 C1 80.97(9) . . ?
N1 Sr1 C1 24.72(10) . . ?
N1 Sr1 C1 105.78(10) 2_666 . ?
O1 Sr1 C1 148.28(10) . . ?
C8 Sr1 C1 48.45(9) . . ?
C16 Sr1 C1 127.61(10) 2_666 . ?
C15 Sr1 C1 101.42(10) 2_666 . ?
O2 Sr1 C20 89.99(10) . 2_666 ?
N1 Sr1 C20 67.27(11) . 2_666 ?
N1 Sr1 C20 90.08(10) 2_666 2_666 ?
O1 Sr1 C20 124.94(11) . 2_666 ?
C8 Sr1 C20 129.44(10) . 2_666 ?
C16 Sr1 C20 44.58(10) 2_666 2_666 ?
C15 Sr1 C20 25.75(9) 2_666 2_666 ?
C1 Sr1 C20 84.60(10) . 2_666 ?
O2 Sr1 C17 82.25(11) . 2_666 ?
N1 Sr1 C17 117.34(11) . 2_666 ?
N1 Sr1 C17 92.61(11) 2_666 2_666 ?
O1 Sr1 C17 75.12(11) . 2_666 ?
C8 Sr1 C17 179.28(11) . 2_666 ?
C16 Sr1 C17 24.99(10) 2_666 2_666 ?
C15 Sr1 C17 45.51(10) 2_666 2_666 ?
C1 Sr1 C17 131.36(10) . 2_666 ?
C20 Sr1 C17 50.08(11) 2_666 2_666 ?
O2 Sr1 C6 80.13(9) . . ?
N1 Sr1 C6 46.57(10) . . ?
N1 Sr1 C6 106.20(10) 2_666 . ?
O1 Sr1 C6 123.79(10) . . ?
C8 Sr1 C6 26.95(9) . . ?
C16 Sr1 C6 152.18(10) 2_666 . ?
C15 Sr1 C6 125.34(10) 2_666 . ?
C1 Sr1 C6 25.13(9) . . ?
C20 Sr1 C6 109.69(9) 2_666 . ?
C17 Sr1 C6 153.14(10) 2_666 . ?
O2 Sr1 C9 89.11(10) . . ?
N1 Sr1 C9 87.11(10) . . ?
N1 Sr1 C9 93.79(10) 2_666 . ?
O1 Sr1 C9 81.03(10) . . ?
C8 Sr1 C9 25.64(10) . . ?
C16 Sr1 C9 158.01(10) 2_666 . ?
C15 Sr1 C9 156.23(10) 2_666 . ?
C1 Sr1 C9 69.53(9) . . ?
C20 Sr1 C9 153.93(10) 2_666 . ?
C17 Sr1 C9 154.95(10) 2_666 . ?
C6 Sr1 C9 44.61(9) . . ?
O2 Sr1 H1N 95.6(7) . . ?
N1 Sr1 H1N 13.7(7) . . ?
N1 Sr1 H1N 89.9(7) 2_666 . ?
O1 Sr1 H1N 176.8(7) . . ?
C8 Sr1 H1N 75.8(8) . . ?
C16 Sr1 H1N 93.9(8) 2_666 . ?
C15 Sr1 H1N 67.3(8) 2_666 . ?
C1 Sr1 H1N 34.2(7) . . ?
C20 Sr1 H1N 53.7(8) 2_666 . ?
C17 Sr1 H1N 103.8(8) 2_666 . ?
C6 Sr1 H1N 58.3(8) . . ?
C9 Sr1 H1N 100.4(8) . . ?
C37 O1 C34 108.3(4) . . ?
C37 O1 Sr1 130.6(3) . . ?
C34 O1 Sr1 120.2(3) . . ?
C38 O2 C41 108.6(4) . . ?
C38 O2 Sr1 131.2(3) . . ?
C41 O2 Sr1 119.9(2) . . ?
C1 N1 Sr1 105.0(2) . . ?
C1 N1 Sr1 134.3(3) . 2_666 ?
Sr1 N1 Sr1 92.19(10) . 2_666 ?
C1 N1 H1N 113(3) . . ?
Sr1 N1 H1N 113(3) . . ?
Sr1 N1 H1N 97(3) 2_666 . ?
N1 C1 C6 118.4(3) . . ?
N1 C1 C2 124.0(3) . . ?
C6 C1 C2 117.6(3) . . ?
N1 C1 Sr1 50.33(18) . . ?
C6 C1 Sr1 80.9(2) . . ?
C2 C1 Sr1 143.9(2) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C21 119.8(3) . . ?
C1 C2 C21 120.1(3) . . ?
C4 C3 C2 122.7(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C7 121.4(4) . . ?
C5 C4 C7 121.5(4) . . ?
C4 C5 C6 123.4(4) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C8 119.3(3) . . ?
C1 C6 C8 121.5(3) . . ?
C5 C6 Sr1 142.3(3) . . ?
C1 C6 Sr1 74.0(2) . . ?
C8 C6 Sr1 63.76(19) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C15 122.9(3) . . ?
C9 C8 C6 117.9(3) . . ?
C15 C8 C6 114.4(3) . . ?
C9 C8 Sr1 91.7(2) . . ?
C15 C8 Sr1 110.5(2) . . ?
C6 C8 Sr1 89.3(2) . . ?
C14 C9 C10 114.1(4) . . ?
C14 C9 C8 125.9(4) . . ?
C10 C9 C8 119.9(3) . . ?
C14 C9 Sr1 131.7(3) . . ?
C10 C9 Sr1 80.6(2) . . ?
C8 C9 Sr1 62.6(2) . . ?
C11 C10 C9 122.4(4) . . ?
C11 C10 Sr1 132.4(3) . . ?
C9 C10 Sr1 74.9(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
Sr1 C10 H10 64.6 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 117.8(4) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C9 122.5(4) . . ?
C13 C14 H14 118.7 . . ?
C9 C14 H14 118.7 . . ?
C20 C15 C16 114.3(3) . . ?
C20 C15 C8 124.7(3) . . ?
C16 C15 C8 121.0(3) . . ?
C20 C15 Sr1 83.3(2) . 2_666 ?
C16 C15 Sr1 74.9(2) . 2_666 ?
C8 C15 Sr1 109.1(2) . 2_666 ?
C17 C16 C15 122.3(4) . . ?
C17 C16 Sr1 86.6(3) . 2_666 ?
C15 C16 Sr1 78.1(2) . 2_666 ?
C17 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
Sr1 C16 H16 118.1 2_666 . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 Sr1 68.4(2) . 2_666 ?
C18 C17 Sr1 86.9(3) . 2_666 ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
Sr1 C17 H17 115.5 2_666 . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C20 C19 C18 121.6(4) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C15 122.5(4) . . ?
C19 C20 Sr1 86.3(2) . 2_666 ?
C15 C20 Sr1 71.0(2) . 2_666 ?
C19 C20 H20 118.8 . . ?
C15 C20 H20 118.8 . . ?
Sr1 C20 H20 113.9 2_666 . ?
C28 C21 C2 113.6(3) . . ?
C28 C21 C22 114.1(3) . . ?
C2 C21 C22 112.7(3) . . ?
C28 C21 H21 102(2) . . ?
C2 C21 H21 107(2) . . ?
C22 C21 H21 106(2) . . ?
C23 C22 C27 117.4(4) . . ?
C23 C22 C21 123.5(4) . . ?
C27 C22 C21 118.8(3) . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
C33 C28 C29 117.7(4) . . ?
C33 C28 C21 122.3(4) . . ?
C29 C28 C21 120.0(4) . . ?
C28 C29 C30 121.6(5) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 121.4(5) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
O1 C34 C35 110.3(6) . . ?
O1 C34 C35A 103.7(11) . . ?
O1 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
O1 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
O1 C34 H34C 111.0 . . ?
C35A C34 H34C 111.0 . . ?
O1 C34 H34D 111.0 . . ?
C35A C34 H34D 111.0 . . ?
H34C C34 H34D 109.0 . . ?
C34 C35 C36 100.8(8) . . ?
C34 C35 H35A 111.6 . . ?
C36 C35 H35A 111.6 . . ?
C34 C35 H35B 111.6 . . ?
C36 C35 H35B 111.6 . . ?
H35A C35 H35B 109.4 . . ?
C36 C35A C34 105(2) . . ?
C36 C35A H35C 110.7 . . ?
C34 C35A H35C 110.7 . . ?
C36 C35A H35D 110.7 . . ?
C34 C35A H35D 110.7 . . ?
H35C C35A H35D 108.8 . . ?
C35A C36 C37 108.9(10) . . ?
C37 C36 C35 103.1(5) . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C35A C36 H36C 109.9 . . ?
C37 C36 H36C 109.9 . . ?
C35A C36 H36D 109.9 . . ?
C37 C36 H36D 109.9 . . ?
H36C C36 H36D 108.3 . . ?
O1 C37 C36 106.8(5) . . ?
O1 C37 H37A 110.4 . . ?
C36 C37 H37A 110.4 . . ?
O1 C37 H37B 110.4 . . ?
C36 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
O2 C38 C39 107.6(4) . . ?
O2 C38 H38A 110.2 . . ?
C39 C38 H38A 110.2 . . ?
O2 C38 H38B 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 C40 105.7(4) . . ?
C38 C39 H39A 110.6 . . ?
C40 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C41 C40 C39 102.6(4) . . ?
C41 C40 H40A 111.3 . . ?
C39 C40 H40A 111.3 . . ?
C41 C40 H40B 111.3 . . ?
C39 C40 H40B 111.3 . . ?
H40A C40 H40B 109.2 . . ?
O2 C41 C40 105.4(4) . . ?
O2 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
O2 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?

_refine_diff_density_max         1.770
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_fo7374_2e
_database_code_depnum_ccdc_archive 'CCDC 2152429'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-05-16 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         'C82 H86 Ba2 N2 O4, 2(C7 H8)'
_chemical_formula_sum            'C96 H102 Ba2 N2 O4'
_chemical_formula_weight         1622.47

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'
Ba Ba -0.3244 2.2819 '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                   11.4133(3)
_cell_length_b                   12.6652(3)
_cell_length_c                   14.4790(3)
_cell_angle_alpha                73.278(1)
_cell_angle_beta                 82.423(1)
_cell_angle_gamma                81.815(1)
_cell_volume                     1974.90(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    10609
_cell_measurement_theta_min      1.475
_cell_measurement_theta_max      27.478

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10609
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.475
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             8414
_reflns_number_gt                7893
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+10.7607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8414
_refine_ls_number_parameters     472
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Ba1 Ba 0.55450(2) 0.34061(2) 0.56743(2) 0.01313(7) Uani 1 1 d . . . . .
O1 O 0.5164(3) 0.1864(3) 0.7533(2) 0.0430(9) Uani 1 1 d . . . . .
O2 O 0.6824(2) 0.1498(2) 0.5401(2) 0.0216(6) Uani 1 1 d . . . . .
N1 N 0.5705(3) 0.4808(3) 0.3815(2) 0.0145(6) Uani 1 1 d . . . . .
C1 C 0.5563(3) 0.4043(3) 0.3329(2) 0.0118(6) Uani 1 1 d . . . . .
C2 C 0.6336(3) 0.3871(3) 0.2506(2) 0.0125(7) Uani 1 1 d . . . . .
C3 C 0.6188(3) 0.3047(3) 0.2094(2) 0.0142(7) Uani 1 1 d . . . . .
H3A H 0.672821 0.294489 0.156076 0.017 Uiso 1 1 calc R U . . .
C4 C 0.5280(3) 0.2357(3) 0.2425(3) 0.0150(7) Uani 1 1 d . . . . .
C5 C 0.4469(3) 0.2582(3) 0.3174(2) 0.0134(7) Uani 1 1 d . . . . .
H5A H 0.381442 0.215665 0.338773 0.016 Uiso 1 1 calc R U . . .
C6 C 0.4567(3) 0.3402(3) 0.3630(2) 0.0134(7) Uani 1 1 d . . . . .
C7 C 0.5114(4) 0.1502(3) 0.1926(3) 0.0218(8) Uani 1 1 d . . . . .
H7A H 0.588370 0.108779 0.180423 0.033 Uiso 1 1 calc R U . . .
H7B H 0.478030 0.187391 0.130936 0.033 Uiso 1 1 calc R U . . .
H7C H 0.456878 0.099013 0.234070 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3586(3) 0.3654(3) 0.4361(3) 0.0151(7) Uani 1 1 d . . . . .
C9 C 0.3148(3) 0.2736(3) 0.5119(3) 0.0153(7) Uani 1 1 d . . . . .
C10 C 0.3871(3) 0.1703(3) 0.5409(3) 0.0179(7) Uani 1 1 d . . . . .
H10A H 0.465291 0.163639 0.509581 0.021 Uiso 1 1 calc R U . . .
C11 C 0.3495(4) 0.0793(3) 0.6121(3) 0.0237(8) Uani 1 1 d . . . . .
H11A H 0.401193 0.012261 0.627437 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2369(4) 0.0850(4) 0.6615(3) 0.0323(10) Uani 1 1 d . . . . .
H12A H 0.211797 0.023719 0.712056 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1624(4) 0.1826(4) 0.6348(3) 0.0288(9) Uani 1 1 d . . . . .
H13A H 0.084385 0.187013 0.666745 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1981(3) 0.2742(3) 0.5628(3) 0.0209(8) Uani 1 1 d . . . . .
H14A H 0.143606 0.339292 0.546777 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2957(3) 0.4750(3) 0.4103(3) 0.0130(7) Uani 1 1 d . . . . .
C16 C 0.3110(3) 0.5463(3) 0.3147(3) 0.0160(7) Uani 1 1 d . . . . .
H16A H 0.362990 0.519541 0.267530 0.019 Uiso 1 1 calc R U . . .
C17 C 0.2536(3) 0.6534(3) 0.2872(3) 0.0199(8) Uani 1 1 d . . . . .
H17A H 0.265328 0.696561 0.221793 0.024 Uiso 1 1 calc R U . . .
C18 C 0.1788(3) 0.6985(3) 0.3539(3) 0.0224(8) Uani 1 1 d . . . . .
H18A H 0.140942 0.772196 0.335276 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1616(3) 0.6322(3) 0.4482(3) 0.0219(8) Uani 1 1 d . . . . .
H19A H 0.110196 0.660912 0.494528 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2179(3) 0.5249(3) 0.4764(3) 0.0167(7) Uani 1 1 d . . . . .
H20A H 0.204534 0.482842 0.541972 0.020 Uiso 1 1 calc R U . . .
C21 C 0.7263(3) 0.4680(3) 0.2040(3) 0.0135(7) Uani 1 1 d . . . . .
C22 C 0.7351(3) 0.4962(3) 0.0937(3) 0.0142(7) Uani 1 1 d . . . . .
C23 C 0.8376(3) 0.4761(3) 0.0352(3) 0.0211(8) Uani 1 1 d . . . . .
H23A H 0.908267 0.441153 0.064058 0.025 Uiso 1 1 calc R U . . .
C24 C 0.8381(4) 0.5065(4) -0.0656(3) 0.0257(9) Uani 1 1 d . . . . .
H24A H 0.908793 0.491912 -0.104637 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7356(4) 0.5580(4) -0.1087(3) 0.0274(9) Uani 1 1 d . . . . .
H25A H 0.736148 0.579923 -0.177256 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6326(4) 0.5771(4) -0.0512(3) 0.0268(9) Uani 1 1 d . . . . .
H26A H 0.561825 0.610938 -0.080352 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6320(3) 0.5471(3) 0.0489(3) 0.0223(8) Uani 1 1 d . . . . .
H27A H 0.560780 0.561296 0.087561 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8460(3) 0.4325(3) 0.2455(2) 0.0154(7) Uani 1 1 d . . . . .
C29 C 0.9003(3) 0.5084(3) 0.2750(3) 0.0198(8) Uani 1 1 d . . . . .
H29A H 0.862002 0.581608 0.267915 0.024 Uiso 1 1 calc R U . . .
C30 C 1.0091(4) 0.4789(4) 0.3144(3) 0.0260(9) Uani 1 1 d . . . . .
H30A H 1.044114 0.531229 0.334602 0.031 Uiso 1 1 calc R U . . .
C31 C 1.0663(3) 0.3718(4) 0.3241(3) 0.0241(9) Uani 1 1 d . . . . .
H31A H 1.140362 0.350794 0.351243 0.029 Uiso 1 1 calc R U . . .
C32 C 1.0150(3) 0.2967(4) 0.2940(3) 0.0237(8) Uani 1 1 d . . . . .
H32A H 1.054306 0.224057 0.299692 0.028 Uiso 1 1 calc R U . . .
C33 C 0.9054(3) 0.3270(3) 0.2552(3) 0.0194(8) Uani 1 1 d . . . . .
H33A H 0.870806 0.274273 0.235145 0.023 Uiso 1 1 calc R U . . .
C34 C 0.3992(7) 0.2128(6) 0.7953(5) 0.0637(19) Uani 1 1 d . . . . .
H34A H 0.340978 0.175451 0.774397 0.076 Uiso 1 1 calc R U . . .
H34B H 0.375847 0.293836 0.775132 0.076 Uiso 1 1 calc R U . . .
C35 C 0.4030(7) 0.1725(7) 0.9025(5) 0.071(2) Uani 1 1 d . . . . .
H35A H 0.366513 0.102256 0.929446 0.085 Uiso 1 1 calc R U . . .
H35B H 0.360524 0.228384 0.934459 0.085 Uiso 1 1 calc R U . . .
C36 C 0.5341(7) 0.1550(6) 0.9163(5) 0.0638(18) Uani 1 1 d . . . . .
H36A H 0.563339 0.224549 0.917354 0.077 Uiso 1 1 calc R U . . .
H36B H 0.551149 0.096852 0.976756 0.077 Uiso 1 1 calc R U . . .
C37 C 0.5873(5) 0.1191(4) 0.8289(4) 0.0399(12) Uani 1 1 d . . . . .
H37A H 0.671763 0.133095 0.813335 0.048 Uiso 1 1 calc R U . . .
H37B H 0.581794 0.039263 0.838745 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6931(4) 0.0335(3) 0.5908(3) 0.0278(9) Uani 1 1 d . . . . .
H38A H 0.631723 -0.003641 0.573726 0.033 Uiso 1 1 calc R U . . .
H38B H 0.683395 0.023086 0.661675 0.033 Uiso 1 1 calc R U . . .
C39 C 0.8173(4) -0.0144(4) 0.5591(3) 0.0292(9) Uani 1 1 d . . . . .
H39A H 0.813568 -0.081499 0.538103 0.035 Uiso 1 1 calc R U . . .
H39B H 0.869090 -0.033832 0.612648 0.035 Uiso 1 1 calc R U . . .
C40 C 0.8638(4) 0.0792(4) 0.4740(3) 0.0300(10) Uani 1 1 d . . . . .
H40A H 0.924426 0.114926 0.493636 0.036 Uiso 1 1 calc R U . . .
H40B H 0.898692 0.050633 0.418389 0.036 Uiso 1 1 calc R U . . .
C41 C 0.7537(4) 0.1595(3) 0.4489(3) 0.0245(8) Uani 1 1 d . . . . .
H41A H 0.774592 0.236172 0.420345 0.029 Uiso 1 1 calc R U . . .
H41B H 0.710965 0.139003 0.402507 0.029 Uiso 1 1 calc R U . . .
C1T C -0.0412(5) 0.7727(3) 0.9867(3) 0.069(2) Uani 1 1 d G . . . .
H1TA H -0.036123 0.706977 1.038802 0.083 Uiso 1 1 calc R U . . .
C2T C -0.1353(4) 0.7966(4) 0.9293(4) 0.0621(18) Uani 1 1 d G . . . .
H2TA H -0.194497 0.747205 0.942248 0.075 Uiso 1 1 calc R U . . .
C3T C -0.1428(4) 0.8928(5) 0.8531(3) 0.074(2) Uani 1 1 d G . . . .
H3TA H -0.207123 0.909160 0.813873 0.089 Uiso 1 1 calc R U . . .
C4T C -0.0562(6) 0.9651(3) 0.8342(3) 0.093(3) Uani 1 1 d G . . . .
H4TA H -0.061376 1.030888 0.782050 0.111 Uiso 1 1 calc R U . . .
C5T C 0.0378(5) 0.9412(5) 0.8915(5) 0.088(3) Uani 1 1 d G . . . .
H5TA H 0.096999 0.990662 0.878602 0.106 Uiso 1 1 calc R U . A 1
C6T C 0.0453(4) 0.8450(5) 0.9678(4) 0.078(3) Uani 1 1 d DG . . . .
C7T C 0.1641(14) 0.876(3) 0.985(2) 0.089(4) Uani 0.340(16) 1 d D U P B 1
H7T1 H 0.181848 0.945421 0.937415 0.134 Uiso 0.340(16) 1 calc R U P B 1
H7T2 H 0.227315 0.816622 0.977564 0.134 Uiso 0.340(16) 1 calc R U P B 1
H7T3 H 0.159194 0.884115 1.050412 0.134 Uiso 0.340(16) 1 calc R U P B 1
C7TA C 0.1430(13) 0.8052(14) 1.0377(11) 0.089(4) Uani 0.660(16) 1 d . U P B 2
H7T4 H 0.190622 0.865935 1.031241 0.134 Uiso 0.660(16) 1 calc R U P B 2
H7T5 H 0.194332 0.742552 1.022030 0.134 Uiso 0.660(16) 1 calc R U P B 2
H7T6 H 0.106247 0.781692 1.104405 0.134 Uiso 0.660(16) 1 calc R U P B 2
H1N1 H 0.636(4) 0.506(4) 0.365(3) 0.022(12) Uiso 1 1 d . . . . .
H21 H 0.693(4) 0.538(4) 0.220(3) 0.017(11) 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
Ba1 N1 2.732(3) 2_666 ?
Ba1 O2 2.742(3) . ?
Ba1 N1 2.765(3) . ?
Ba1 O1 2.856(3) . ?
Ba1 C8 3.048(3) . ?
Ba1 C16 3.169(3) 2_666 ?
Ba1 C15 3.194(3) 2_666 ?
Ba1 C20 3.202(3) 2_666 ?
Ba1 C10 3.208(4) . ?
Ba1 C9 3.238(3) . ?
Ba1 C1 3.255(3) . ?
Ba1 C17 3.255(4) 2_666 ?
O1 C34 1.431(8) . ?
O1 C37 1.442(6) . ?
O2 C41 1.439(5) . ?
O2 C38 1.439(5) . ?
N1 C1 1.388(4) . ?
N1 H1N1 0.83(5) . ?
C1 C2 1.436(5) . ?
C1 C6 1.439(5) . ?
C2 C3 1.381(5) . ?
C2 C21 1.532(5) . ?
C3 C4 1.397(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.398(5) . ?
C4 C7 1.508(5) . ?
C5 C6 1.403(5) . ?
C5 H5A 0.9500 . ?
C6 C8 1.502(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C15 1.439(5) . ?
C8 C9 1.447(5) . ?
C9 C10 1.427(5) . ?
C9 C14 1.435(5) . ?
C10 C11 1.385(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.422(5) . ?
C15 C20 1.439(5) . ?
C16 C17 1.390(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.396(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.388(5) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C28 1.522(5) . ?
C21 C22 1.525(5) . ?
C21 H21 1.00(4) . ?
C22 C23 1.389(5) . ?
C22 C27 1.402(5) . ?
C23 C24 1.397(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.388(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.388(6) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.388(5) . ?
C28 C29 1.402(5) . ?
C29 C30 1.393(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.395(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.380(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.397(5) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.494(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.512(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.492(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.526(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.540(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.513(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T H1TA 0.9500 . ?
C2T C3T 1.3900 . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.3900 . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.3900 . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.3900 . ?
C5T C7T 2.03(2) . ?
C5T H5TA 0.9500 . ?
C6T C7T 1.530(8) . ?
C6T C7TA 1.538(13) . ?
C7T H7T1 0.9800 . ?
C7T H7T2 0.9800 . ?
C7T H7T3 0.9800 . ?
C7TA H7T4 0.9800 . ?
C7TA H7T5 0.9800 . ?
C7TA H7T6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ba1 O2 172.93(9) 2_666 . ?
N1 Ba1 N1 85.35(9) 2_666 . ?
O2 Ba1 N1 101.49(9) . . ?
N1 Ba1 O1 95.61(10) 2_666 . ?
O2 Ba1 O1 77.80(10) . . ?
N1 Ba1 O1 173.57(10) . . ?
N1 Ba1 C8 85.32(9) 2_666 . ?
O2 Ba1 C8 99.63(9) . . ?
N1 Ba1 C8 59.77(9) . . ?
O1 Ba1 C8 113.92(10) . . ?
N1 Ba1 C16 64.26(9) 2_666 2_666 ?
O2 Ba1 C16 111.81(9) . 2_666 ?
N1 Ba1 C16 103.78(9) . 2_666 ?
O1 Ba1 C16 82.30(10) . 2_666 ?
C8 Ba1 C16 147.33(10) . 2_666 ?
N1 Ba1 C15 62.92(9) 2_666 2_666 ?
O2 Ba1 C15 116.43(8) . 2_666 ?
N1 Ba1 C15 77.98(9) . 2_666 ?
O1 Ba1 C15 108.13(10) . 2_666 ?
C8 Ba1 C15 129.13(9) . 2_666 ?
C16 Ba1 C15 25.83(9) 2_666 2_666 ?
N1 Ba1 C20 86.79(9) 2_666 2_666 ?
O2 Ba1 C20 94.08(9) . 2_666 ?
N1 Ba1 C20 67.93(9) . 2_666 ?
O1 Ba1 C20 118.45(10) . 2_666 ?
C8 Ba1 C20 127.53(10) . 2_666 ?
C16 Ba1 C20 44.19(9) 2_666 2_666 ?
C15 Ba1 C20 26.00(8) 2_666 2_666 ?
N1 Ba1 C10 113.09(9) 2_666 . ?
O2 Ba1 C10 67.80(9) . . ?
N1 Ba1 C10 99.99(9) . . ?
O1 Ba1 C10 73.77(10) . . ?
C8 Ba1 C10 47.04(10) . . ?
C16 Ba1 C10 155.66(9) 2_666 . ?
C15 Ba1 C10 175.52(9) 2_666 . ?
C20 Ba1 C10 156.46(9) 2_666 . ?
N1 Ba1 C9 90.90(9) 2_666 . ?
O2 Ba1 C9 91.38(9) . . ?
N1 Ba1 C9 85.89(9) . . ?
O1 Ba1 C9 87.73(10) . . ?
C8 Ba1 C9 26.39(9) . . ?
C16 Ba1 C9 151.94(9) 2_666 . ?
C15 Ba1 C9 149.97(9) 2_666 . ?
C20 Ba1 C9 153.82(9) 2_666 . ?
C10 Ba1 C9 25.57(9) . . ?
N1 Ba1 C1 104.80(9) 2_666 . ?
O2 Ba1 C1 82.27(8) . . ?
N1 Ba1 C1 25.01(9) . . ?
O1 Ba1 C1 149.95(10) . . ?
C8 Ba1 C1 47.87(9) . . ?
C16 Ba1 C1 126.36(9) 2_666 . ?
C15 Ba1 C1 100.79(9) 2_666 . ?
C20 Ba1 C1 85.00(9) 2_666 . ?
C10 Ba1 C1 77.98(9) . . ?
C9 Ba1 C1 70.39(9) . . ?
N1 Ba1 C17 86.78(9) 2_666 2_666 ?
O2 Ba1 C17 88.34(9) . 2_666 ?
N1 Ba1 C17 118.45(9) . 2_666 ?
O1 Ba1 C17 67.98(10) . 2_666 ?
C8 Ba1 C17 172.03(10) . 2_666 ?
C16 Ba1 C17 24.95(9) 2_666 2_666 ?
C15 Ba1 C17 45.08(9) 2_666 2_666 ?
C20 Ba1 C17 50.71(10) 2_666 2_666 ?
C10 Ba1 C17 138.40(10) . 2_666 ?
C9 Ba1 C17 155.21(9) . 2_666 ?
C1 Ba1 C17 133.95(9) . 2_666 ?
C34 O1 C37 109.1(4) . . ?
C34 O1 Ba1 108.9(3) . . ?
C37 O1 Ba1 137.5(3) . . ?
C41 O2 C38 106.1(3) . . ?
C41 O2 Ba1 116.6(2) . . ?
C38 O2 Ba1 137.1(2) . . ?
C1 N1 Ba1 139.5(2) . 2_666 ?
C1 N1 Ba1 97.6(2) . . ?
Ba1 N1 Ba1 94.65(9) 2_666 . ?
C1 N1 H1N1 111(3) . . ?
Ba1 N1 H1N1 98(3) 2_666 . ?
Ba1 N1 H1N1 113(3) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 C6 119.3(3) . . ?
C2 C1 C6 116.8(3) . . ?
N1 C1 Ba1 57.35(18) . . ?
C2 C1 Ba1 139.0(2) . . ?
C6 C1 Ba1 79.08(19) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C21 120.3(3) . . ?
C1 C2 C21 118.7(3) . . ?
C2 C3 C4 123.1(3) . . ?
C2 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
C3 C4 C5 116.2(3) . . ?
C3 C4 C7 121.4(3) . . ?
C5 C4 C7 122.0(3) . . ?
C4 C5 C6 123.7(3) . . ?
C4 C5 H5A 118.1 . . ?
C6 C5 H5A 118.1 . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C8 119.6(3) . . ?
C1 C6 C8 121.3(3) . . ?
C5 C6 Ba1 135.0(2) . . ?
C1 C6 Ba1 75.56(19) . . ?
C8 C6 Ba1 67.11(18) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C8 C9 123.9(3) . . ?
C15 C8 C6 115.8(3) . . ?
C9 C8 C6 118.2(3) . . ?
C15 C8 Ba1 113.9(2) . . ?
C9 C8 Ba1 84.1(2) . . ?
C6 C8 Ba1 85.88(19) . . ?
C10 C9 C14 113.7(3) . . ?
C10 C9 C8 121.0(3) . . ?
C14 C9 C8 125.3(3) . . ?
C10 C9 Ba1 76.1(2) . . ?
C14 C9 Ba1 128.6(2) . . ?
C8 C9 Ba1 69.47(19) . . ?
C11 C10 C9 123.5(3) . . ?
C11 C10 Ba1 125.9(3) . . ?
C9 C10 Ba1 78.4(2) . . ?
C11 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
Ba1 C10 H10A 66.0 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C11 118.0(4) . . ?
C13 C12 H12A 121.0 . . ?
C11 C12 H12A 121.0 . . ?
C12 C13 C14 122.0(4) . . ?
C12 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
C13 C14 C9 122.0(4) . . ?
C13 C14 H14A 119.0 . . ?
C9 C14 H14A 119.0 . . ?
C16 C15 C8 121.2(3) . . ?
C16 C15 C20 113.8(3) . . ?
C8 C15 C20 124.9(3) . . ?
C16 C15 Ba1 76.1(2) . 2_666 ?
C8 C15 Ba1 112.5(2) . 2_666 ?
C20 C15 Ba1 77.3(2) . 2_666 ?
C17 C16 C15 123.1(3) . . ?
C17 C16 Ba1 81.0(2) . 2_666 ?
C15 C16 Ba1 78.06(19) . 2_666 ?
C17 C16 H16A 118.5 . . ?
C15 C16 H16A 118.5 . . ?
Ba1 C16 H16A 112.4 2_666 . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 Ba1 74.1(2) . 2_666 ?
C18 C17 Ba1 80.0(2) . 2_666 ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
Ba1 C17 H17A 117.1 2_666 . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 Ba1 76.5(2) . 2_666 ?
C17 C18 Ba1 75.5(2) . 2_666 ?
C19 C18 H18A 121.1 . . ?
C17 C18 H18A 121.1 . . ?
Ba1 C18 H18A 118.0 2_666 . ?
C18 C19 C20 121.5(4) . . ?
C18 C19 Ba1 79.2(2) . 2_666 ?
C20 C19 Ba1 74.6(2) . 2_666 ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
Ba1 C19 H19A 117.6 2_666 . ?
C19 C20 C15 122.6(4) . . ?
C19 C20 Ba1 80.7(2) . 2_666 ?
C15 C20 Ba1 76.68(19) . 2_666 ?
C19 C20 H20A 118.7 . . ?
C15 C20 H20A 118.7 . . ?
Ba1 C20 H20A 114.1 2_666 . ?
C28 C21 C22 113.6(3) . . ?
C28 C21 C2 113.7(3) . . ?
C22 C21 C2 111.3(3) . . ?
C28 C21 H21 107(2) . . ?
C22 C21 H21 106(2) . . ?
C2 C21 H21 105(2) . . ?
C23 C22 C27 118.2(3) . . ?
C23 C22 C21 124.8(3) . . ?
C27 C22 C21 117.1(3) . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C26 C27 C22 120.8(4) . . ?
C26 C27 H27A 119.6 . . ?
C22 C27 H27A 119.6 . . ?
C33 C28 C29 117.7(3) . . ?
C33 C28 C21 122.6(3) . . ?
C29 C28 C21 119.7(3) . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C28 C33 C32 121.3(4) . . ?
C28 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
O1 C34 C35 106.4(5) . . ?
O1 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
O1 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C34 C35 C36 104.3(6) . . ?
C34 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
C34 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
C37 C36 C35 101.8(5) . . ?
C37 C36 H36A 111.4 . . ?
C35 C36 H36A 111.4 . . ?
C37 C36 H36B 111.4 . . ?
C35 C36 H36B 111.4 . . ?
H36A C36 H36B 109.3 . . ?
O1 C37 C36 103.8(5) . . ?
O1 C37 H37A 111.0 . . ?
C36 C37 H37A 111.0 . . ?
O1 C37 H37B 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
O2 C38 C39 106.4(3) . . ?
O2 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
O2 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.6 . . ?
C38 C39 C40 104.5(3) . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
C41 C40 C39 103.5(3) . . ?
C41 C40 H40A 111.1 . . ?
C39 C40 H40A 111.1 . . ?
C41 C40 H40B 111.1 . . ?
C39 C40 H40B 111.1 . . ?
H40A C40 H40B 109.0 . . ?
O2 C41 C40 104.4(3) . . ?
O2 C41 H41A 110.9 . . ?
C40 C41 H41A 110.9 . . ?
O2 C41 H41B 110.9 . . ?
C40 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T H1TA 120.0 . . ?
C6T C1T H1TA 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2TA 120.0 . . ?
C1T C2T H2TA 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C2T C3T H3TA 120.0 . . ?
C4T C3T H3TA 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C5T C4T H4TA 120.0 . . ?
C3T C4T H4TA 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C4T C5T C7T 168.5(8) . . ?
C6T C5T C7T 48.9(8) . . ?
C4T C5T H5TA 120.0 . . ?
C6T C5T H5TA 120.0 . . ?
C7T C5T H5TA 71.2 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T C7T 87.9(13) . . ?
C1T C6T C7T 151.8(13) . . ?
C5T C6T C7TA 127.0(8) . . ?
C1T C6T C7TA 113.0(8) . . ?
C6T C7T C5T 43.2(6) . . ?
C6T C7T H7T1 109.5 . . ?
C5T C7T H7T1 66.3 . . ?
C6T C7T H7T2 109.5 . . ?
C5T C7T H7T2 124.4 . . ?
H7T1 C7T H7T2 109.5 . . ?
C6T C7T H7T3 109.5 . . ?
C5T C7T H7T3 124.5 . . ?
H7T1 C7T H7T3 109.5 . . ?
H7T2 C7T H7T3 109.5 . . ?
C6T C7TA H7T4 109.5 . . ?
C6T C7TA H7T5 109.5 . . ?
H7T4 C7TA H7T5 109.5 . . ?
C6T C7TA H7T6 109.5 . . ?
H7T4 C7TA H7T6 109.5 . . ?
H7T5 C7TA H7T6 109.5 . . ?

_refine_diff_density_max         1.208
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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_FO7268_2c
_database_code_depnum_ccdc_archive 'CCDC 2152427'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-05-16 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         'C78 H80 Ca N2 O3, 2(C4 H8 O)'
_chemical_formula_sum            'C86 H96 Ca N2 O5'
_chemical_formula_weight         1277.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   30.1857(5)
_cell_length_b                   34.5680(5)
_cell_length_c                   13.7013(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14296.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    45739
_cell_measurement_theta_min      1.735
_cell_measurement_theta_max      27.483

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             5488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_T_max  0.7391
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45739
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8180
_reflns_number_gt                7433
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0114P)²+32.4068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.17(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8180
_refine_ls_number_parameters     430
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Ca1 Ca 0.500000 0.500000 0.62505(5) 0.01534(15) Uani 1 2 d S T P . .
O1 O 0.57233(6) 0.47242(5) 0.62139(16) 0.0232(4) Uani 1 1 d . . . . .
O2 O 0.500000 0.500000 0.8007(2) 0.0227(6) Uani 1 2 d S T P . .
N1 N 0.47441(8) 0.45285(7) 0.52101(18) 0.0185(5) Uani 1 1 d . . . . .
C1 C 0.47965(9) 0.41526(7) 0.4913(2) 0.0156(5) Uani 1 1 d . . . . .
C2 C 0.48680(9) 0.38579(8) 0.5623(2) 0.0164(5) Uani 1 1 d . . . . .
C3 C 0.49109(9) 0.34742(8) 0.5350(2) 0.0182(6) Uani 1 1 d . . . . .
H3A H 0.495085 0.328393 0.584199 0.022 Uiso 1 1 calc R U . . .
C4 C 0.48975(9) 0.33578(8) 0.4377(2) 0.0189(6) Uani 1 1 d . . . . .
C5 C 0.48378(9) 0.36440(8) 0.3672(2) 0.0182(5) Uani 1 1 d . . . . .
H5A H 0.483034 0.357080 0.300408 0.022 Uiso 1 1 calc R U . . .
C6 C 0.47887(9) 0.40332(8) 0.39116(19) 0.0169(6) Uani 1 1 d . . . . .
C7 C 0.49685(12) 0.29395(8) 0.4087(2) 0.0296(7) Uani 1 1 d . . . . .
H7A H 0.494680 0.291519 0.337597 0.044 Uiso 1 1 calc R U . . .
H7B H 0.526277 0.285516 0.430157 0.044 Uiso 1 1 calc R U . . .
H7C H 0.474187 0.277748 0.439563 0.044 Uiso 1 1 calc R U . . .
C8 C 0.47294(9) 0.43414(8) 0.3134(2) 0.0185(6) Uani 1 1 d . . . . .
H8A H 0.492894 0.455938 0.332554 0.022 Uiso 1 1 calc R U . . .
C9 C 0.42599(10) 0.45111(8) 0.3112(2) 0.0199(6) Uani 1 1 d . . . . .
C10 C 0.39010(10) 0.43204(9) 0.3522(2) 0.0260(6) Uani 1 1 d . . . . .
H10A H 0.394251 0.407248 0.380713 0.031 Uiso 1 1 calc R U . . .
C11 C 0.34794(11) 0.44871(11) 0.3523(2) 0.0352(8) Uani 1 1 d . . . . .
H11A H 0.323629 0.435218 0.380188 0.042 Uiso 1 1 calc R U . . .
C12 C 0.34169(12) 0.48479(10) 0.3117(3) 0.0376(9) Uani 1 1 d . . . . .
H12A H 0.313217 0.496493 0.313025 0.045 Uiso 1 1 calc R U . . .
C13 C 0.37689(13) 0.50387(10) 0.2690(3) 0.0397(9) Uani 1 1 d . . . . .
H13A H 0.372460 0.528516 0.239972 0.048 Uiso 1 1 calc R U . . .
C14 C 0.41882(11) 0.48717(9) 0.2685(2) 0.0304(7) Uani 1 1 d . . . . .
H14A H 0.442804 0.500463 0.238642 0.036 Uiso 1 1 calc R U . . .
C15 C 0.48903(9) 0.42071(8) 0.2134(2) 0.0202(6) Uani 1 1 d . . . . .
C16 C 0.46027(11) 0.40907(8) 0.1397(2) 0.0256(7) Uani 1 1 d . . . . .
H16A H 0.429192 0.410873 0.149655 0.031 Uiso 1 1 calc R U . . .
C17 C 0.47643(13) 0.39481(9) 0.0517(2) 0.0330(8) Uani 1 1 d . . . . .
H17A H 0.456298 0.387014 0.002178 0.040 Uiso 1 1 calc R U . . .
C18 C 0.52146(13) 0.39188(9) 0.0357(2) 0.0347(8) Uani 1 1 d . . . . .
H18A H 0.532419 0.382211 -0.024511 0.042 Uiso 1 1 calc R U . . .
C19 C 0.55056(12) 0.40327(9) 0.1089(3) 0.0343(8) Uani 1 1 d . . . . .
H19A H 0.581613 0.401407 0.098681 0.041 Uiso 1 1 calc R U . . .
C20 C 0.53434(10) 0.41737(9) 0.1969(2) 0.0263(6) Uani 1 1 d . . . . .
H20A H 0.554533 0.424850 0.246665 0.032 Uiso 1 1 calc R U . . .
C21 C 0.48678(9) 0.39779(7) 0.66980(19) 0.0158(5) Uani 1 1 d . . . . .
H21A H 0.500408 0.424145 0.671502 0.019 Uiso 1 1 calc R U . . .
C22 C 0.44003(9) 0.40274(7) 0.7106(2) 0.0173(5) Uani 1 1 d . . . . .
C23 C 0.43535(10) 0.41677(8) 0.8056(2) 0.0222(6) Uani 1 1 d . . . . .
H23A H 0.461006 0.422566 0.842962 0.027 Uiso 1 1 calc R U . . .
C24 C 0.39381(10) 0.42236(8) 0.8459(2) 0.0266(7) Uani 1 1 d . . . . .
H24A H 0.391087 0.432043 0.910542 0.032 Uiso 1 1 calc R U . . .
C25 C 0.35618(10) 0.41383(9) 0.7921(2) 0.0280(7) Uani 1 1 d . . . . .
H25A H 0.327657 0.417519 0.819922 0.034 Uiso 1 1 calc R U . . .
C26 C 0.36024(10) 0.39995(9) 0.6980(3) 0.0279(7) Uani 1 1 d . . . . .
H26A H 0.334483 0.394119 0.660994 0.034 Uiso 1 1 calc R U . . .
C27 C 0.40221(10) 0.39449(8) 0.6572(2) 0.0238(6) Uani 1 1 d . . . . .
H27A H 0.404831 0.385045 0.592374 0.029 Uiso 1 1 calc R U . . .
C28 C 0.51638(9) 0.37240(8) 0.73372(19) 0.0168(5) Uani 1 1 d . . . . .
C29 C 0.56015(9) 0.38302(8) 0.7497(2) 0.0200(6) Uani 1 1 d . . . . .
H29A H 0.570875 0.406430 0.722127 0.024 Uiso 1 1 calc R U . . .
C30 C 0.58857(10) 0.36039(9) 0.8047(2) 0.0254(6) Uani 1 1 d . . . . .
H30A H 0.618406 0.368259 0.814367 0.030 Uiso 1 1 calc R U . . .
C31 C 0.57339(10) 0.32622(9) 0.8457(2) 0.0267(7) Uani 1 1 d . . . . .
H31A H 0.592825 0.310378 0.882798 0.032 Uiso 1 1 calc R U . . .
C32 C 0.52976(11) 0.31537(9) 0.8321(2) 0.0269(7) Uani 1 1 d . . . . .
H32A H 0.519165 0.292077 0.860593 0.032 Uiso 1 1 calc R U . . .
C33 C 0.50114(10) 0.33832(8) 0.7770(2) 0.0212(6) Uani 1 1 d . . . . .
H33A H 0.471121 0.330731 0.768908 0.025 Uiso 1 1 calc R U . . .
C34 C 0.58422(10) 0.45008(9) 0.5350(2) 0.0299(7) Uani 1 1 d . . . . .
H34A H 0.574035 0.463313 0.474990 0.036 Uiso 1 1 calc R U . . .
H34B H 0.570738 0.423992 0.537522 0.036 Uiso 1 1 calc R U . . .
C35 C 0.63371(11) 0.44739(10) 0.5369(3) 0.0353(8) Uani 1 1 d . . . . .
H35A H 0.645957 0.444038 0.470430 0.042 Uiso 1 1 calc R U . . .
H35B H 0.643795 0.425763 0.578739 0.042 Uiso 1 1 calc R U . . .
C36 C 0.64673(12) 0.48626(11) 0.5799(3) 0.0444(10) Uani 1 1 d . . . . .
H36A H 0.676228 0.484934 0.611319 0.053 Uiso 1 1 calc R U . . .
H36B H 0.647130 0.506645 0.529188 0.053 Uiso 1 1 calc R U . . .
C37 C 0.61089(11) 0.49373(10) 0.6541(3) 0.0353(8) Uani 1 1 d . . . . .
H37A H 0.620301 0.484666 0.719458 0.042 Uiso 1 1 calc R U . . .
H37B H 0.604200 0.521724 0.657959 0.042 Uiso 1 1 calc R U . . .
C38 C 0.53488(10) 0.48414(9) 0.8619(2) 0.0259(6) Uani 1 1 d . . . . .
H38A H 0.564272 0.493325 0.839763 0.031 Uiso 1 1 calc R U . . .
H38B H 0.534519 0.455517 0.859685 0.031 Uiso 1 1 calc R U . . .
C39 C 0.52516(11) 0.49852(9) 0.9652(2) 0.0301(7) Uani 1 1 d . . . . .
H39A H 0.535661 0.479857 1.014840 0.036 Uiso 1 1 calc R U . . .
H39B H 0.539073 0.524005 0.977267 0.036 Uiso 1 1 calc R U . . .
C1T C 0.39407(13) 0.31072(11) 0.1825(3) 0.0423(9) Uani 1 1 d . . . . .
H1TA H 0.361467 0.313776 0.181718 0.051 Uiso 1 1 calc R U . . .
H1TB H 0.406762 0.329852 0.228471 0.051 Uiso 1 1 calc R U . . .
O1T O 0.41171(9) 0.31601(7) 0.0880(2) 0.0470(7) Uani 1 1 d . . . . .
C2T C 0.40670(14) 0.26979(12) 0.2128(3) 0.0514(10) Uani 1 1 d . . . . .
H2TA H 0.414641 0.268752 0.282818 0.062 Uiso 1 1 calc R U . . .
H2TB H 0.382077 0.251524 0.200340 0.062 Uiso 1 1 calc R U . . .
C3T C 0.44634(16) 0.26044(11) 0.1492(3) 0.0507(10) Uani 1 1 d . . . . .
H3TA H 0.472631 0.254374 0.189609 0.061 Uiso 1 1 calc R U . . .
H3TB H 0.440001 0.238183 0.105963 0.061 Uiso 1 1 calc R U . . .
C4T C 0.45362(14) 0.29672(11) 0.0907(3) 0.0483(10) Uani 1 1 d . . . . .
H4TA H 0.476236 0.313302 0.122191 0.058 Uiso 1 1 calc R U . . .
H4TB H 0.463679 0.290321 0.023876 0.058 Uiso 1 1 calc R U . . .
H1N1 H 0.4659(11) 0.4666(9) 0.473(2) 0.025(9) 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
Ca1 N1 2.299(2) 2_665 ?
Ca1 N1 2.299(2) . ?
Ca1 O1 2.3831(19) . ?
Ca1 O1 2.3832(19) 2_665 ?
Ca1 O2 2.406(3) . ?
Ca1 H1N1 2.60(3) . ?
O1 C37 1.448(4) . ?
O1 C34 1.458(4) . ?
O2 C38 1.454(3) 2_665 ?
O2 C38 1.454(3) . ?
N1 C1 1.371(3) . ?
N1 H1N1 0.85(3) . ?
C1 C2 1.425(4) . ?
C1 C6 1.433(4) . ?
C2 C3 1.384(4) . ?
C2 C21 1.530(4) . ?
C3 C4 1.392(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(4) . ?
C4 C7 1.515(4) . ?
C5 C6 1.393(4) . ?
C5 H5A 0.9500 . ?
C6 C8 1.517(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C15 1.526(4) . ?
C8 C9 1.534(4) . ?
C8 H8A 1.0000 . ?
C9 C10 1.387(4) . ?
C9 C14 1.394(4) . ?
C10 C11 1.397(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(4) . ?
C15 C20 1.391(4) . ?
C16 C17 1.391(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.381(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.528(4) . ?
C21 C28 1.528(4) . ?
C21 H21A 1.0000 . ?
C22 C27 1.386(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.384(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.398(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.389(4) . ?
C28 C33 1.397(4) . ?
C29 C30 1.384(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.386(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.382(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.395(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.497(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.519(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.507(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.528(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C39 1.522(7) 2_665 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C1T O1T 1.412(5) . ?
C1T C2T 1.523(6) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
O1T C4T 1.431(5) . ?
C2T C3T 1.515(6) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T C4T 1.505(5) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 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 Ca1 N1 103.35(13) 2_665 . ?
N1 Ca1 O1 87.86(8) 2_665 . ?
N1 Ca1 O1 90.64(8) . . ?
N1 Ca1 O1 90.64(8) 2_665 2_665 ?
N1 Ca1 O1 87.86(8) . 2_665 ?
O1 Ca1 O1 177.59(11) . 2_665 ?
N1 Ca1 O2 128.33(6) 2_665 . ?
N1 Ca1 O2 128.33(6) . . ?
O1 Ca1 O2 91.21(5) . . ?
O1 Ca1 O2 91.21(5) 2_665 . ?
N1 Ca1 H1N1 87.1(8) 2_665 . ?
N1 Ca1 H1N1 18.9(7) . . ?
O1 Ca1 H1N1 99.7(7) . . ?
O1 Ca1 H1N1 78.3(7) 2_665 . ?
O2 Ca1 H1N1 143.5(7) . . ?
C37 O1 C34 108.8(2) . . ?
C37 O1 Ca1 121.75(18) . . ?
C34 O1 Ca1 117.03(17) . . ?
C38 O2 C38 109.5(3) 2_665 . ?
C38 O2 Ca1 125.26(15) 2_665 . ?
C38 O2 Ca1 125.26(15) . . ?
C1 N1 Ca1 144.83(19) . . ?
C1 N1 H1N1 109(2) . . ?
Ca1 N1 H1N1 101(2) . . ?
N1 C1 C2 119.5(2) . . ?
N1 C1 C6 123.8(2) . . ?
C2 C1 C6 116.8(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 C21 121.4(2) . . ?
C1 C2 C21 117.6(2) . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C7 121.5(3) . . ?
C5 C4 C7 120.9(3) . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C8 121.7(2) . . ?
C1 C6 C8 118.2(2) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C15 112.3(2) . . ?
C6 C8 C9 113.0(2) . . ?
C15 C8 C9 113.2(2) . . ?
C6 C8 H8A 105.9 . . ?
C15 C8 H8A 105.9 . . ?
C9 C8 H8A 105.9 . . ?
C10 C9 C14 118.3(3) . . ?
C10 C9 C8 122.1(3) . . ?
C14 C9 C8 119.6(3) . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
C16 C15 C20 118.2(3) . . ?
C16 C15 C8 122.7(3) . . ?
C20 C15 C8 118.9(3) . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C15 121.0(3) . . ?
C19 C20 H20A 119.5 . . ?
C15 C20 H20A 119.5 . . ?
C22 C21 C28 113.2(2) . . ?
C22 C21 C2 112.5(2) . . ?
C28 C21 C2 113.3(2) . . ?
C22 C21 H21A 105.6 . . ?
C28 C21 H21A 105.6 . . ?
C2 C21 H21A 105.6 . . ?
C27 C22 C23 118.7(3) . . ?
C27 C22 C21 123.0(3) . . ?
C23 C22 C21 118.3(2) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 120.5(3) . . ?
C22 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C29 C28 C33 118.0(3) . . ?
C29 C28 C21 119.7(2) . . ?
C33 C28 C21 122.4(3) . . ?
C30 C29 C28 121.7(3) . . ?
C30 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C28 120.4(3) . . ?
C32 C33 H33A 119.8 . . ?
C28 C33 H33A 119.8 . . ?
O1 C34 C35 105.3(3) . . ?
O1 C34 H34A 110.7 . . ?
C35 C34 H34A 110.7 . . ?
O1 C34 H34B 110.7 . . ?
C35 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
C34 C35 C36 102.1(3) . . ?
C34 C35 H35A 111.3 . . ?
C36 C35 H35A 111.3 . . ?
C34 C35 H35B 111.3 . . ?
C36 C35 H35B 111.3 . . ?
H35A C35 H35B 109.2 . . ?
C37 C36 C35 103.2(3) . . ?
C37 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
O1 C37 C36 106.3(3) . . ?
O1 C37 H37A 110.5 . . ?
C36 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
C36 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
O2 C38 C39 105.8(2) . . ?
O2 C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
O2 C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C39 C39 C38 102.32(19) 2_665 . ?
C39 C39 H39A 111.3 2_665 . ?
C38 C39 H39A 111.3 . . ?
C39 C39 H39B 111.3 2_665 . ?
C38 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
O1T C1T C2T 106.0(3) . . ?
O1T C1T H1TA 110.5 . . ?
C2T C1T H1TA 110.5 . . ?
O1T C1T H1TB 110.5 . . ?
C2T C1T H1TB 110.5 . . ?
H1TA C1T H1TB 108.7 . . ?
C1T O1T C4T 104.4(3) . . ?
C3T C2T C1T 103.9(3) . . ?
C3T C2T H2TA 111.0 . . ?
C1T C2T H2TA 111.0 . . ?
C3T C2T H2TB 111.0 . . ?
C1T C2T H2TB 111.0 . . ?
H2TA C2T H2TB 109.0 . . ?
C4T C3T C2T 104.1(3) . . ?
C4T C3T H3TA 110.9 . . ?
C2T C3T H3TA 110.9 . . ?
C4T C3T H3TB 110.9 . . ?
C2T C3T H3TB 110.9 . . ?
H3TA C3T H3TB 109.0 . . ?
O1T C4T C3T 105.9(3) . . ?
O1T C4T H4TA 110.6 . . ?
C3T C4T H4TA 110.6 . . ?
O1T C4T H4TB 110.6 . . ?
C3T C4T H4TB 110.6 . . ?
H4TA C4T H4TB 108.7 . . ?

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.045


