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

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

data_FO6058
_database_code_depnum_ccdc_archive 'CCDC 1884727'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-22 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         'C52 H88 Ca2 N8 Si4'
_chemical_formula_sum            'C52 H88 Ca2 N8 Si4'
_chemical_formula_weight         1017.82

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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.7902(2)
_cell_length_b                   27.3841(6)
_cell_length_c                   11.3666(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.675(1)
_cell_angle_gamma                90
_cell_volume                     3669.61(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    25649
_cell_measurement_theta_min      1.881
_cell_measurement_theta_max      27.440

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.921
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.252
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_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            25649
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8348
_reflns_number_gt                6602
_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)+(0.0587P)²+1.7643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8348
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.38838(3) 0.46236(2) 0.42860(3) 0.03643(11) Uani 1 1 d . . . . .
Si1 Si 0.30365(7) 0.39664(3) 0.17579(6) 0.0617(2) Uani 1 1 d . . . . .
Si2 Si 0.18763(7) 0.49098(3) 0.22966(7) 0.0666(2) Uani 1 1 d . . . . .
N1 N 0.51151(14) 0.53210(6) 0.37565(14) 0.0381(4) Uani 1 1 d . . . . .
N2 N 0.76347(16) 0.55502(7) 0.42391(18) 0.0506(5) Uani 1 1 d . . . . .
N3 N 0.47883(15) 0.60015(6) 0.49094(15) 0.0399(4) Uani 1 1 d . . . . .
N4 N 0.28080(16) 0.44607(7) 0.26081(16) 0.0471(4) Uani 1 1 d . . . . .
C1 C 0.8376(2) 0.58923(10) 0.4620(3) 0.0620(7) Uani 1 1 d . . . . .
H1A H 0.843247 0.595209 0.544159 0.074 Uiso 1 1 calc R U . . .
C2 C 0.9056(2) 0.61596(11) 0.3882(3) 0.0709(8) Uani 1 1 d . . . . .
H2A H 0.957501 0.639364 0.418906 0.085 Uiso 1 1 calc R U . . .
C3 C 0.8964(2) 0.60799(12) 0.2700(3) 0.0792(9) Uani 1 1 d . . . . .
H3A H 0.940857 0.626319 0.216607 0.095 Uiso 1 1 calc R U . . .
C4 C 0.8215(2) 0.57282(11) 0.2289(3) 0.0686(8) Uani 1 1 d . . . . .
H4A H 0.813933 0.567018 0.146825 0.082 Uiso 1 1 calc R U . . .
C5 C 0.7574(2) 0.54605(9) 0.3075(2) 0.0521(6) Uani 1 1 d . . . . .
C6 C 0.6808(2) 0.50554(9) 0.2670(2) 0.0591(7) Uani 1 1 d . . . . .
H6A H 0.690299 0.477623 0.321602 0.071 Uiso 1 1 calc R U . . .
H6B H 0.705707 0.494647 0.188432 0.071 Uiso 1 1 calc R U . . .
C7 C 0.5548(2) 0.51824(9) 0.25925(19) 0.0521(6) Uani 1 1 d . . . . .
H7A H 0.543458 0.545626 0.203504 0.063 Uiso 1 1 calc R U . . .
H7B H 0.511863 0.489729 0.228993 0.063 Uiso 1 1 calc R U . . .
C8 C 0.48611(17) 0.57932(8) 0.38719(18) 0.0396(4) Uani 1 1 d . . . . .
C9 C 0.44702(19) 0.65080(7) 0.49343(19) 0.0437(5) Uani 1 1 d . . . . .
C10 C 0.5052(2) 0.68696(8) 0.4295(2) 0.0493(5) Uani 1 1 d . . . . .
C11 C 0.4664(2) 0.73510(9) 0.4351(3) 0.0675(7) Uani 1 1 d . . . . .
H11A H 0.503031 0.759491 0.389855 0.081 Uiso 1 1 calc R U . . .
C12 C 0.3767(3) 0.74808(10) 0.5043(3) 0.0760(9) Uani 1 1 d . . . . .
H12A H 0.351348 0.780997 0.506119 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3241(2) 0.71338(10) 0.5705(3) 0.0678(7) Uani 1 1 d . . . . .
H13A H 0.264111 0.722824 0.620768 0.081 Uiso 1 1 calc R U . . .
C14 C 0.3562(2) 0.66452(8) 0.5661(2) 0.0522(5) Uani 1 1 d . . . . .
C15 C 0.6122(2) 0.67785(9) 0.3592(2) 0.0572(6) Uani 1 1 d . . . . .
H15A H 0.635847 0.643171 0.372056 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7088(3) 0.71103(11) 0.4026(3) 0.0806(9) Uani 1 1 d . . . . .
H16A H 0.723192 0.705072 0.486482 0.121 Uiso 1 1 calc R U . . .
H16B H 0.687359 0.745275 0.390858 0.121 Uiso 1 1 calc R U . . .
H16C H 0.777637 0.703943 0.358205 0.121 Uiso 1 1 calc R U . . .
C17 C 0.5933(3) 0.68554(12) 0.2269(3) 0.0825(9) Uani 1 1 d . . . . .
H17A H 0.534636 0.662968 0.198278 0.124 Uiso 1 1 calc R U . . .
H17B H 0.664209 0.679323 0.185413 0.124 Uiso 1 1 calc R U . . .
H17C H 0.568848 0.719234 0.212427 0.124 Uiso 1 1 calc R U . . .
C18 C 0.2923(3) 0.62780(10) 0.6392(3) 0.0704(8) Uani 1 1 d . . . . .
H18A H 0.327231 0.594964 0.626532 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1689(3) 0.62515(16) 0.6005(4) 0.1124(14) Uani 1 1 d . . . . .
H19A H 0.164401 0.620773 0.515027 0.169 Uiso 1 1 calc R U . . .
H19B H 0.130281 0.655488 0.622200 0.169 Uiso 1 1 calc R U . . .
H19C H 0.132187 0.597488 0.639371 0.169 Uiso 1 1 calc R U . . .
C20 C 0.2980(4) 0.63913(18) 0.7703(3) 0.1189(15) Uani 1 1 d . . . . .
H20A H 0.376986 0.637278 0.797865 0.178 Uiso 1 1 calc R U . . .
H20B H 0.252233 0.615332 0.813211 0.178 Uiso 1 1 calc R U . . .
H20C H 0.268563 0.672064 0.784171 0.178 Uiso 1 1 calc R U . . .
C21 C 0.1746(4) 0.37177(14) 0.0972(3) 0.1060(13) Uani 1 1 d . . . . .
H21A H 0.197172 0.345065 0.045074 0.159 Uiso 1 1 calc R U . . .
H21B H 0.138919 0.397788 0.050561 0.159 Uiso 1 1 calc R U . . .
H21C H 0.120602 0.359526 0.155051 0.159 Uiso 1 1 calc R U . . .
C22 C 0.4107(4) 0.40885(17) 0.0574(3) 0.1111(14) Uani 1 1 d . . . . .
H22A H 0.415540 0.380386 0.005434 0.167 Uiso 1 1 calc R U . . .
H22B H 0.485097 0.415049 0.093714 0.167 Uiso 1 1 calc R U . . .
H22C H 0.387057 0.437463 0.011484 0.167 Uiso 1 1 calc R U . . .
C23 C 0.3581(3) 0.34515(11) 0.2687(3) 0.0911(11) Uani 1 1 d . . . . .
H23A H 0.370351 0.316383 0.219164 0.137 Uiso 1 1 calc R U . . .
H23B H 0.302603 0.337369 0.329370 0.137 Uiso 1 1 calc R U . . .
H23C H 0.430008 0.354738 0.306237 0.137 Uiso 1 1 calc R U . . .
C24 C 0.0313(8) 0.4693(4) 0.241(2) 0.113(4) Uani 0.72(4) 1 d . . P A 1
H24A H -0.019775 0.496481 0.222528 0.170 Uiso 0.72(4) 1 calc R U P A 1
H24B H 0.017685 0.442479 0.185740 0.170 Uiso 0.72(4) 1 calc R U P A 1
H24C H 0.017090 0.457886 0.321543 0.170 Uiso 0.72(4) 1 calc R U P A 1
C25 C 0.2008(19) 0.5226(5) 0.0899(12) 0.109(4) Uani 0.72(4) 1 d . . P A 1
H25A H 0.141691 0.547617 0.083158 0.164 Uiso 0.72(4) 1 calc R U P A 1
H25B H 0.275591 0.538028 0.085768 0.164 Uiso 0.72(4) 1 calc R U P A 1
H25C H 0.192144 0.499095 0.025305 0.164 Uiso 0.72(4) 1 calc R U P A 1
C24A C 0.051(3) 0.4775(13) 0.178(4) 0.103(11) Uani 0.28(4) 1 d . . P A 2
H24D H 0.008663 0.507903 0.165079 0.155 Uiso 0.28(4) 1 calc R U P A 2
H24E H 0.055169 0.459243 0.104387 0.155 Uiso 0.28(4) 1 calc R U P A 2
H24F H 0.011211 0.457668 0.237002 0.155 Uiso 0.28(4) 1 calc R U P A 2
C25A C 0.261(5) 0.5260(14) 0.084(3) 0.112(10) Uani 0.28(4) 1 d . . P A 2
H25D H 0.212579 0.553182 0.059039 0.167 Uiso 0.28(4) 1 calc R U P A 2
H25E H 0.336127 0.538500 0.106925 0.167 Uiso 0.28(4) 1 calc R U P A 2
H25F H 0.268690 0.502624 0.019732 0.167 Uiso 0.28(4) 1 calc R U P A 2
C26 C 0.1940(3) 0.53844(11) 0.3478(3) 0.0730(8) Uani 1 1 d . . . . .
H26A H 0.140095 0.564633 0.329246 0.109 Uiso 1 1 calc R U . . .
H26B H 0.270899 0.551948 0.352811 0.109 Uiso 1 1 calc R U . . .
H26C H 0.174432 0.523600 0.423376 0.109 Uiso 1 1 calc R U . . .
H8 H 0.4748(19) 0.5988(8) 0.314(2) 0.047(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
Ca1 N4 2.3212(18) . ?
Ca1 N1 2.4773(16) . ?
Ca1 N3 2.4868(17) 3_666 ?
Ca1 N1 2.5110(17) 3_666 ?
Ca1 N2 2.5126(19) 3_666 ?
Ca1 C8 2.793(2) 3_666 ?
Ca1 C7 3.160(2) . ?
Ca1 C26 3.222(3) . ?
Ca1 Si2 3.3472(8) . ?
Ca1 Si1 3.5252(8) . ?
Ca1 Ca1 3.7028(8) 3_666 ?
Si1 N4 1.687(2) . ?
Si1 C23 1.871(3) . ?
Si1 C21 1.883(3) . ?
Si1 C22 1.886(4) . ?
Si2 N4 1.684(2) . ?
Si2 C24A 1.75(3) . ?
Si2 C25 1.817(14) . ?
Si2 C26 1.870(3) . ?
Si2 C24 1.943(9) . ?
Si2 C25A 2.10(4) . ?
N1 C8 1.334(3) . ?
N1 C7 1.473(3) . ?
N2 C5 1.347(3) . ?
N2 C1 1.349(3) . ?
N3 C8 1.314(3) . ?
N3 C9 1.437(3) . ?
C1 C2 1.377(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.364(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.500(4) . ?
C6 C7 1.527(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 0.99(2) . ?
C9 C14 1.411(3) . ?
C9 C10 1.411(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.521(3) . ?
C11 C12 1.372(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.366(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13A 0.9500 . ?
C14 C18 1.511(4) . ?
C15 C17 1.532(4) . ?
C15 C16 1.534(4) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.517(5) . ?
C18 C20 1.523(5) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ca1 N1 105.35(6) . . ?
N4 Ca1 N3 120.36(6) . 3_666 ?
N1 Ca1 N3 104.58(6) . 3_666 ?
N4 Ca1 N1 170.49(6) . 3_666 ?
N1 Ca1 N1 84.15(6) . 3_666 ?
N3 Ca1 N1 55.14(5) 3_666 3_666 ?
N4 Ca1 N2 97.18(7) . 3_666 ?
N1 Ca1 N2 137.09(6) . 3_666 ?
N3 Ca1 N2 94.28(6) 3_666 3_666 ?
N1 Ca1 N2 75.61(6) 3_666 3_666 ?
N4 Ca1 C8 144.77(6) . 3_666 ?
N1 Ca1 C8 100.97(6) . 3_666 ?
N3 Ca1 C8 28.05(6) 3_666 3_666 ?
N1 Ca1 C8 28.50(6) 3_666 3_666 ?
N2 Ca1 C8 78.33(6) 3_666 3_666 ?
N4 Ca1 C7 85.98(6) . . ?
N1 Ca1 C7 26.99(5) . . ?
N3 Ca1 C7 99.47(6) 3_666 . ?
N1 Ca1 C7 102.81(6) 3_666 . ?
N2 Ca1 C7 161.92(7) 3_666 . ?
C8 Ca1 C7 109.09(6) 3_666 . ?
N4 Ca1 C26 60.68(7) . . ?
N1 Ca1 C26 81.33(7) . . ?
N3 Ca1 C26 172.88(7) 3_666 . ?
N1 Ca1 C26 122.59(7) 3_666 . ?
N2 Ca1 C26 78.62(7) 3_666 . ?
C8 Ca1 C26 147.81(7) 3_666 . ?
C7 Ca1 C26 87.60(8) . . ?
N4 Ca1 Si2 27.72(5) . . ?
N1 Ca1 Si2 93.85(4) . . ?
N3 Ca1 Si2 147.86(4) 3_666 . ?
N1 Ca1 Si2 154.93(4) 3_666 . ?
N2 Ca1 Si2 89.50(5) 3_666 . ?
C8 Ca1 Si2 165.05(5) 3_666 . ?
C7 Ca1 Si2 85.09(5) . . ?
C26 Ca1 Si2 33.00(6) . . ?
N4 Ca1 Si1 23.83(5) . . ?
N1 Ca1 Si1 110.90(4) . . ?
N3 Ca1 Si1 96.86(4) 3_666 . ?
N1 Ca1 Si1 151.51(4) 3_666 . ?
N2 Ca1 Si1 104.47(5) 3_666 . ?
C8 Ca1 Si1 123.02(5) 3_666 . ?
C7 Ca1 Si1 85.57(4) . . ?
C26 Ca1 Si1 84.50(6) . . ?
Si2 Ca1 Si1 51.50(2) . . ?
N4 Ca1 Ca1 147.77(5) . 3_666 ?
N1 Ca1 Ca1 42.42(4) . 3_666 ?
N3 Ca1 Ca1 77.34(4) 3_666 3_666 ?
N1 Ca1 Ca1 41.72(4) 3_666 3_666 ?
N2 Ca1 Ca1 108.75(5) 3_666 3_666 ?
C8 Ca1 Ca1 62.05(4) 3_666 3_666 ?
C7 Ca1 Ca1 63.52(4) . 3_666 ?
C26 Ca1 Ca1 105.33(6) . 3_666 ?
Si2 Ca1 Ca1 131.24(2) . 3_666 ?
Si1 Ca1 Ca1 146.58(2) . 3_666 ?
N4 Si1 C23 109.72(12) . . ?
N4 Si1 C21 115.37(16) . . ?
C23 Si1 C21 105.40(18) . . ?
N4 Si1 C22 112.29(15) . . ?
C23 Si1 C22 108.0(2) . . ?
C21 Si1 C22 105.63(19) . . ?
N4 Si1 Ca1 33.78(6) . . ?
C23 Si1 Ca1 80.36(10) . . ?
C21 Si1 Ca1 142.29(14) . . ?
C22 Si1 Ca1 107.80(12) . . ?
N4 Si2 C24A 120.9(10) . . ?
N4 Si2 C25 118.0(6) . . ?
N4 Si2 C26 109.63(11) . . ?
C24A Si2 C26 114.5(12) . . ?
C25 Si2 C26 107.1(5) . . ?
N4 Si2 C24 112.3(4) . . ?
C25 Si2 C24 107.2(4) . . ?
C26 Si2 C24 101.2(6) . . ?
N4 Si2 C25A 103.0(12) . . ?
C24A Si2 C25A 102.8(12) . . ?
C26 Si2 C25A 103.5(12) . . ?
N4 Si2 Ca1 39.88(6) . . ?
C24A Si2 Ca1 144.9(18) . . ?
C25 Si2 Ca1 129.4(7) . . ?
C26 Si2 Ca1 69.83(9) . . ?
C24 Si2 Ca1 123.1(6) . . ?
C25A Si2 Ca1 110.0(14) . . ?
C8 N1 C7 114.75(17) . . ?
C8 N1 Ca1 126.18(13) . . ?
C7 N1 Ca1 103.29(12) . . ?
C8 N1 Ca1 87.59(12) . 3_666 ?
C7 N1 Ca1 130.31(14) . 3_666 ?
Ca1 N1 Ca1 95.85(5) . 3_666 ?
C5 N2 C1 117.9(2) . . ?
C5 N2 Ca1 126.21(15) . 3_666 ?
C1 N2 Ca1 112.44(17) . 3_666 ?
C8 N3 C9 117.17(18) . . ?
C8 N3 Ca1 89.07(12) . 3_666 ?
C9 N3 Ca1 145.12(14) . 3_666 ?
Si2 N4 Si1 125.02(11) . . ?
Si2 N4 Ca1 112.41(10) . . ?
Si1 N4 Ca1 122.38(10) . . ?
N2 C1 C2 123.6(3) . . ?
N2 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N2 C5 C4 120.9(3) . . ?
N2 C5 C6 117.5(2) . . ?
C4 C5 C6 121.6(2) . . ?
C5 C6 C7 115.6(2) . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
N1 C7 C6 110.72(19) . . ?
N1 C7 Ca1 49.73(9) . . ?
C6 C7 Ca1 117.71(15) . . ?
N1 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
Ca1 C7 H7A 132.6 . . ?
N1 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
Ca1 C7 H7B 60.7 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 N1 121.75(18) . . ?
N3 C8 Ca1 62.89(11) . 3_666 ?
N1 C8 Ca1 63.91(11) . 3_666 ?
N3 C8 H8 120.4(13) . . ?
N1 C8 H8 117.8(13) . . ?
Ca1 C8 H8 155.5(13) 3_666 . ?
C14 C9 C10 119.5(2) . . ?
C14 C9 N3 117.94(19) . . ?
C10 C9 N3 122.6(2) . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 C15 116.9(2) . . ?
C9 C10 C15 124.5(2) . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C13 C14 C9 119.1(2) . . ?
C13 C14 C18 118.8(2) . . ?
C9 C14 C18 122.1(2) . . ?
C10 C15 C17 112.4(2) . . ?
C10 C15 C16 110.6(2) . . ?
C17 C15 C16 109.5(2) . . ?
C10 C15 H15A 108.1 . . ?
C17 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 110.8(3) . . ?
C14 C18 C20 112.7(3) . . ?
C19 C18 C20 108.9(3) . . ?
C14 C18 H18A 108.1 . . ?
C19 C18 H18A 108.1 . . ?
C20 C18 H18A 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C24A H24D 109.5 . . ?
Si2 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
Si2 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
Si2 C25A H25D 109.5 . . ?
Si2 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
Si2 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si2 C26 Ca1 77.17(9) . . ?
Si2 C26 H26A 109.5 . . ?
Ca1 C26 H26A 172.8 . . ?
Si2 C26 H26B 109.5 . . ?
Ca1 C26 H26B 64.8 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
Ca1 C26 H26C 69.9 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.044

# SQUEEZE RESULTS (Version = 201118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.909 0.250 0.019 414 108 ' '
2 0.091 0.750 -0.037 414 108 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_FO6130
_database_code_depnum_ccdc_archive 'CCDC 1884732'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H60 N6 Sr'
_chemical_formula_sum            'C52 H60 N6 Sr'
_chemical_formula_weight         856.68

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.8846(2)
_cell_length_b                   19.3809(2)
_cell_length_c                   20.1264(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.693(1)
_cell_angle_gamma                90
_cell_volume                     4612.93(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    27257
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.10

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27257
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.10
_reflns_number_total             10151
_reflns_number_gt                8015
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+5.3143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10151
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.712007(19) 0.725983(12) 0.495313(12) 0.02359(6) Uani 1 1 d . . .
N1 N 0.50367(16) 0.76341(10) 0.48683(10) 0.0237(4) Uani 1 1 d . . .
N2 N 0.63296(16) 0.84070(10) 0.53157(10) 0.0259(5) Uani 1 1 d . . .
N3 N 0.88911(17) 0.80489(11) 0.53771(11) 0.0301(5) Uani 1 1 d . . .
N4 N 0.74250(16) 0.69663(10) 0.37407(10) 0.0231(4) Uani 1 1 d . . .
N5 N 0.81590(17) 0.62268(11) 0.45327(10) 0.0284(5) Uani 1 1 d . . .
N6 N 0.77218(18) 0.64474(11) 0.60235(11) 0.0325(5) Uani 1 1 d . . .
C1 C 0.52589(19) 0.82113(11) 0.52208(12) 0.0215(5) Uani 1 1 d . . .
C2 C 0.43488(19) 0.86056(12) 0.55227(12) 0.0219(5) Uani 1 1 d . . .
C3 C 0.3659(2) 0.82900(13) 0.59508(13) 0.0285(6) Uani 1 1 d . . .
H3A H 0.3720 0.7808 0.6031 0.034 Uiso 1 1 calc R . .
C4 C 0.2882(2) 0.86766(15) 0.62618(14) 0.0360(7) Uani 1 1 d . . .
H4A H 0.2420 0.8460 0.6560 0.043 Uiso 1 1 calc R . .
C5 C 0.2777(2) 0.93730(15) 0.61400(14) 0.0350(6) Uani 1 1 d . . .
H5A H 0.2247 0.9636 0.6358 0.042 Uiso 1 1 calc R . .
C6 C 0.3433(2) 0.96901(14) 0.57050(13) 0.0334(6) Uani 1 1 d . . .
H6A H 0.3351 1.0170 0.5615 0.040 Uiso 1 1 calc R . .
C7 C 0.4214(2) 0.93055(12) 0.53993(13) 0.0299(6) Uani 1 1 d . . .
H7A H 0.4667 0.9525 0.5099 0.036 Uiso 1 1 calc R . .
C8 C 0.39327(19) 0.74482(12) 0.46155(12) 0.0236(5) Uani 1 1 d . . .
C9 C 0.3314(2) 0.78360(12) 0.41097(12) 0.0265(5) Uani 1 1 d . . .
C10 C 0.2276(2) 0.75782(14) 0.38327(14) 0.0366(7) Uani 1 1 d . . .
H10A H 0.1855 0.7831 0.3488 0.044 Uiso 1 1 calc R . .
C11 C 0.1846(2) 0.69654(15) 0.40473(16) 0.0422(7) Uani 1 1 d . . .
H11A H 0.1131 0.6804 0.3857 0.051 Uiso 1 1 calc R . .
C12 C 0.2457(2) 0.65871(14) 0.45396(15) 0.0363(6) Uani 1 1 d . . .
H12A H 0.2159 0.6165 0.4685 0.044 Uiso 1 1 calc R . .
C13 C 0.3496(2) 0.68145(12) 0.48234(13) 0.0274(6) Uani 1 1 d . . .
C14 C 0.3794(2) 0.84864(13) 0.38179(13) 0.0307(6) Uani 1 1 d . . .
H14A H 0.4451 0.8642 0.4131 0.037 Uiso 1 1 calc R . .
C15 C 0.4231(3) 0.83305(15) 0.31416(15) 0.0444(7) Uani 1 1 d . . .
H15A H 0.4524 0.8755 0.2958 0.067 Uiso 1 1 calc R . .
H15B H 0.3611 0.8150 0.2833 0.067 Uiso 1 1 calc R . .
H15C H 0.4837 0.7987 0.3202 0.067 Uiso 1 1 calc R . .
C16 C 0.2933(2) 0.90779(14) 0.37481(15) 0.0393(7) Uani 1 1 d . . .
H16A H 0.2661 0.9172 0.4183 0.059 Uiso 1 1 calc R . .
H16B H 0.2293 0.8947 0.3428 0.059 Uiso 1 1 calc R . .
H16C H 0.3293 0.9493 0.3589 0.059 Uiso 1 1 calc R . .
C17 C 0.4220(2) 0.63744(13) 0.53215(13) 0.0330(6) Uani 1 1 d . . .
H17A H 0.4668 0.6694 0.5635 0.040 Uiso 1 1 calc R . .
C18 C 0.3555(3) 0.58935(17) 0.57410(16) 0.0546(9) Uani 1 1 d . . .
H18A H 0.2967 0.6157 0.5938 0.082 Uiso 1 1 calc R . .
H18B H 0.4070 0.5688 0.6098 0.082 Uiso 1 1 calc R . .
H18C H 0.3203 0.5527 0.5456 0.082 Uiso 1 1 calc R . .
C19 C 0.5063(3) 0.59519(14) 0.49561(15) 0.0417(7) Uani 1 1 d . . .
H19A H 0.5455 0.6257 0.4667 0.063 Uiso 1 1 calc R . .
H19B H 0.4655 0.5595 0.4685 0.063 Uiso 1 1 calc R . .
H19C H 0.5617 0.5734 0.5284 0.063 Uiso 1 1 calc R . .
C20 C 0.6719(2) 0.89364(13) 0.57899(13) 0.0279(6) Uani 1 1 d . . .
H20A H 0.6164 0.8999 0.6121 0.034 Uiso 1 1 calc R . .
H20B H 0.6795 0.9380 0.5555 0.034 Uiso 1 1 calc R . .
C21 C 0.7867(2) 0.87223(14) 0.61465(13) 0.0321(6) Uani 1 1 d . . .
H21A H 0.8100 0.9068 0.6496 0.039 Uiso 1 1 calc R . .
H21B H 0.7779 0.8274 0.6371 0.039 Uiso 1 1 calc R . .
C22 C 0.8790(2) 0.86567(14) 0.56897(13) 0.0285(6) Uani 1 1 d . . .
C23 C 0.9518(2) 0.92011(14) 0.56017(14) 0.0346(6) Uani 1 1 d . . .
H23A H 0.9419 0.9631 0.5815 0.041 Uiso 1 1 calc R . .
C24 C 1.0390(2) 0.91156(16) 0.52008(15) 0.0411(7) Uani 1 1 d . . .
H24A H 1.0891 0.9486 0.5134 0.049 Uiso 1 1 calc R . .
C25 C 1.0521(2) 0.84886(16) 0.49015(15) 0.0406(7) Uani 1 1 d . . .
H25A H 1.1129 0.8410 0.4638 0.049 Uiso 1 1 calc R . .
C26 C 0.9748(2) 0.79758(15) 0.49930(14) 0.0365(6) Uani 1 1 d . . .
H26A H 0.9825 0.7547 0.4773 0.044 Uiso 1 1 calc R . .
C27 C 0.80517(19) 0.64060(12) 0.38992(12) 0.0229(5) Uani 1 1 d . . .
C28 C 0.86287(19) 0.60198(12) 0.33796(12) 0.0220(5) Uani 1 1 d . . .
C29 C 0.9331(2) 0.63632(13) 0.29767(12) 0.0267(5) Uani 1 1 d . . .
H29A H 0.9425 0.6848 0.3020 0.032 Uiso 1 1 calc R . .
C30 C 0.9897(2) 0.60078(14) 0.25134(13) 0.0333(6) Uani 1 1 d . . .
H30A H 1.0387 0.6248 0.2248 0.040 Uiso 1 1 calc R . .
C31 C 0.9749(2) 0.53045(15) 0.24376(13) 0.0350(6) Uani 1 1 d . . .
H31A H 1.0130 0.5061 0.2117 0.042 Uiso 1 1 calc R . .
C32 C 0.9047(2) 0.49567(14) 0.28285(14) 0.0334(6) Uani 1 1 d . . .
H32A H 0.8940 0.4473 0.2774 0.040 Uiso 1 1 calc R . .
C33 C 0.8495(2) 0.53081(13) 0.33014(13) 0.0274(5) Uani 1 1 d . . .
H33A H 0.8022 0.5063 0.3574 0.033 Uiso 1 1 calc R . .
C34 C 0.70348(19) 0.71568(12) 0.30828(12) 0.0240(5) Uani 1 1 d . . .
C35 C 0.7453(2) 0.77686(13) 0.28225(13) 0.0274(5) Uani 1 1 d . . .
C36 C 0.6977(2) 0.80050(14) 0.22029(13) 0.0330(6) Uani 1 1 d . . .
H36A H 0.7266 0.8413 0.2021 0.040 Uiso 1 1 calc R . .
C37 C 0.6098(2) 0.76611(14) 0.18475(13) 0.0349(6) Uani 1 1 d . . .
H37A H 0.5778 0.7833 0.1429 0.042 Uiso 1 1 calc R . .
C38 C 0.5688(2) 0.70627(14) 0.21077(13) 0.0323(6) Uani 1 1 d . . .
H38A H 0.5082 0.6825 0.1863 0.039 Uiso 1 1 calc R . .
C39 C 0.6143(2) 0.67982(13) 0.27224(12) 0.0261(5) Uani 1 1 d . . .
C40 C 0.8357(2) 0.81807(13) 0.32248(14) 0.0341(6) Uani 1 1 d . . .
H40A H 0.8771 0.7856 0.3549 0.041 Uiso 1 1 calc R . .
C41 C 0.9234(3) 0.85009(17) 0.28080(17) 0.0546(9) Uani 1 1 d . . .
H41A H 0.9553 0.8141 0.2540 0.082 Uiso 1 1 calc R . .
H41B H 0.9841 0.8712 0.3106 0.082 Uiso 1 1 calc R . .
H41C H 0.8871 0.8854 0.2512 0.082 Uiso 1 1 calc R . .
C42 C 0.7814(3) 0.87374(15) 0.36362(16) 0.0460(8) Uani 1 1 d . . .
H42A H 0.7265 0.8521 0.3904 0.069 Uiso 1 1 calc R . .
H42B H 0.7428 0.9078 0.3334 0.069 Uiso 1 1 calc R . .
H42C H 0.8402 0.8967 0.3933 0.069 Uiso 1 1 calc R . .
C43 C 0.5622(2) 0.61569(13) 0.29997(13) 0.0291(6) Uani 1 1 d . . .
H43A H 0.6077 0.6035 0.3428 0.035 Uiso 1 1 calc R . .
C44 C 0.5645(2) 0.55371(14) 0.25304(14) 0.0370(7) Uani 1 1 d . . .
H44A H 0.6427 0.5442 0.2444 0.055 Uiso 1 1 calc R . .
H44B H 0.5192 0.5640 0.2108 0.055 Uiso 1 1 calc R . .
H44C H 0.5331 0.5133 0.2738 0.055 Uiso 1 1 calc R . .
C45 C 0.4409(2) 0.63043(15) 0.31569(15) 0.0394(7) Uani 1 1 d . . .
H45A H 0.4408 0.6703 0.3456 0.059 Uiso 1 1 calc R . .
H45B H 0.4110 0.5900 0.3374 0.059 Uiso 1 1 calc R . .
H45C H 0.3935 0.6404 0.2741 0.059 Uiso 1 1 calc R . .
C46 C 0.8993(2) 0.57347(13) 0.48126(13) 0.0302(6) Uani 1 1 d . . .
H46A H 0.9659 0.5738 0.4554 0.036 Uiso 1 1 calc R . .
H46B H 0.8668 0.5264 0.4794 0.036 Uiso 1 1 calc R . .
C47 C 0.9347(2) 0.59394(14) 0.55403(12) 0.0294(6) Uani 1 1 d . . .
H47A H 0.9972 0.5634 0.5721 0.035 Uiso 1 1 calc R . .
H47B H 0.9641 0.6418 0.5549 0.035 Uiso 1 1 calc R . .
C48 C 0.8408(2) 0.58978(13) 0.59900(12) 0.0290(6) Uani 1 1 d . . .
C49 C 0.8268(3) 0.53076(15) 0.63617(14) 0.0391(7) Uani 1 1 d . . .
H49A H 0.8742 0.4919 0.6320 0.047 Uiso 1 1 calc R . .
C50 C 0.7435(3) 0.52892(18) 0.67938(15) 0.0498(8) Uani 1 1 d . . .
H50A H 0.7337 0.4889 0.7054 0.060 Uiso 1 1 calc R . .
C51 C 0.6750(3) 0.58524(19) 0.68439(15) 0.0503(9) Uani 1 1 d . . .
H51A H 0.6179 0.5855 0.7142 0.060 Uiso 1 1 calc R . .
C52 C 0.6919(2) 0.64119(18) 0.64484(14) 0.0433(7) Uani 1 1 d . . .
H52A H 0.6437 0.6800 0.6476 0.052 Uiso 1 1 calc R . .


_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 N5 2.541(2) . ?
Sr1 N2 2.548(2) . ?
Sr1 N4 2.566(2) . ?
Sr1 N1 2.5694(19) . ?
Sr1 N3 2.672(2) . ?
Sr1 N6 2.707(2) . ?
Sr1 C1 2.970(2) . ?
Sr1 C27 2.988(2) . ?
Sr1 C26 3.412(3) . ?
N1 C1 1.337(3) . ?
N1 C8 1.406(3) . ?
N2 C1 1.323(3) . ?
N2 C20 1.446(3) . ?
N3 C26 1.346(3) . ?
N3 C22 1.346(3) . ?
N4 C27 1.337(3) . ?
N4 C34 1.408(3) . ?
N5 C27 1.315(3) . ?
N5 C46 1.448(3) . ?
N6 C52 1.345(3) . ?
N6 C48 1.347(3) . ?
C1 C2 1.501(3) . ?
C2 C7 1.385(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.386(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.381(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.412(3) . ?
C8 C13 1.413(3) . ?
C9 C10 1.395(3) . ?
C9 C14 1.525(3) . ?
C10 C11 1.379(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12A 0.9500 . ?
C13 C17 1.517(4) . ?
C14 C16 1.534(3) . ?
C14 C15 1.534(4) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.529(4) . ?
C17 C19 1.537(4) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.534(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.505(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.387(4) . ?
C23 C24 1.385(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.372(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.378(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.506(3) . ?
C28 C29 1.390(3) . ?
C28 C33 1.396(3) . ?
C29 C30 1.386(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.381(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.378(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.387(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.407(3) . ?
C34 C39 1.407(3) . ?
C35 C36 1.394(3) . ?
C35 C40 1.509(4) . ?
C36 C37 1.378(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.381(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.397(3) . ?
C38 H38A 0.9500 . ?
C39 C43 1.519(3) . ?
C40 C41 1.532(4) . ?
C40 C42 1.540(4) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.530(3) . ?
C43 C45 1.532(4) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.535(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.507(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.386(4) . ?
C49 C50 1.382(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.371(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.371(4) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?

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
N5 Sr1 N2 171.08(7) . . ?
N5 Sr1 N4 52.38(6) . . ?
N2 Sr1 N4 123.82(6) . . ?
N5 Sr1 N1 134.20(7) . . ?
N2 Sr1 N1 52.60(6) . . ?
N4 Sr1 N1 103.03(6) . . ?
N5 Sr1 N3 99.43(7) . . ?
N2 Sr1 N3 73.16(6) . . ?
N4 Sr1 N3 104.45(6) . . ?
N1 Sr1 N3 125.66(6) . . ?
N5 Sr1 N6 73.01(6) . . ?
N2 Sr1 N6 110.82(7) . . ?
N4 Sr1 N6 125.22(6) . . ?
N1 Sr1 N6 113.20(6) . . ?
N3 Sr1 N6 86.63(7) . . ?
N5 Sr1 C1 160.90(7) . . ?
N2 Sr1 C1 26.36(6) . . ?
N4 Sr1 C1 119.22(6) . . ?
N1 Sr1 C1 26.70(6) . . ?
N3 Sr1 C1 99.44(6) . . ?
N6 Sr1 C1 111.08(6) . . ?
N5 Sr1 C27 25.94(6) . . ?
N2 Sr1 C27 149.26(7) . . ?
N4 Sr1 C27 26.49(6) . . ?
N1 Sr1 C27 122.11(6) . . ?
N3 Sr1 C27 102.01(6) . . ?
N6 Sr1 C27 98.95(6) . . ?
C1 Sr1 C27 143.87(7) . . ?
N5 Sr1 C26 81.62(7) . . ?
N2 Sr1 C26 90.06(7) . . ?
N4 Sr1 C26 84.10(7) . . ?
N1 Sr1 C26 139.53(6) . . ?
N3 Sr1 C26 21.47(7) . . ?
N6 Sr1 C26 92.80(7) . . ?
C1 Sr1 C26 116.10(7) . . ?
C27 Sr1 C26 80.74(7) . . ?
C1 N1 C8 122.30(19) . . ?
C1 N1 Sr1 93.59(14) . . ?
C8 N1 Sr1 144.10(15) . . ?
C1 N2 C20 122.6(2) . . ?
C1 N2 Sr1 94.88(14) . . ?
C20 N2 Sr1 134.84(15) . . ?
C26 N3 C22 117.9(2) . . ?
C26 N3 Sr1 111.93(17) . . ?
C22 N3 Sr1 123.09(16) . . ?
C27 N4 C34 124.1(2) . . ?
C27 N4 Sr1 94.65(14) . . ?
C34 N4 Sr1 140.50(14) . . ?
C27 N5 C46 123.2(2) . . ?
C27 N5 Sr1 96.38(14) . . ?
C46 N5 Sr1 136.52(16) . . ?
C52 N6 C48 117.6(2) . . ?
C52 N6 Sr1 112.81(18) . . ?
C48 N6 Sr1 122.25(17) . . ?
N2 C1 N1 116.9(2) . . ?
N2 C1 C2 121.1(2) . . ?
N1 C1 C2 121.9(2) . . ?
N2 C1 Sr1 58.76(12) . . ?
N1 C1 Sr1 59.71(12) . . ?
C2 C1 Sr1 165.70(16) . . ?
C7 C2 C3 118.5(2) . . ?
C7 C2 C1 120.1(2) . . ?
C3 C2 C1 121.3(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 119.4(2) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C6 C7 C2 121.3(2) . . ?
C6 C7 H7A 119.3 . . ?
C2 C7 H7A 119.3 . . ?
N1 C8 C9 121.6(2) . . ?
N1 C8 C13 118.2(2) . . ?
C9 C8 C13 119.7(2) . . ?
C10 C9 C8 118.3(2) . . ?
C10 C9 C14 119.5(2) . . ?
C8 C9 C14 122.0(2) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C8 119.7(2) . . ?
C12 C13 C17 121.3(2) . . ?
C8 C13 C17 118.9(2) . . ?
C9 C14 C16 112.4(2) . . ?
C9 C14 C15 110.6(2) . . ?
C16 C14 C15 110.3(2) . . ?
C9 C14 H14A 107.8 . . ?
C16 C14 H14A 107.8 . . ?
C15 C14 H14A 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C18 114.7(2) . . ?
C13 C17 C19 109.7(2) . . ?
C18 C17 C19 109.7(2) . . ?
C13 C17 H17A 107.5 . . ?
C18 C17 H17A 107.5 . . ?
C19 C17 H17A 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 109.2(2) . . ?
N2 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
N2 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C20 113.9(2) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N3 C22 C23 121.3(2) . . ?
N3 C22 C21 117.6(2) . . ?
C23 C22 C21 121.0(2) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 118.3(3) . . ?
C24 C25 H25A 120.9 . . ?
C26 C25 H25A 120.9 . . ?
N3 C26 C25 123.6(3) . . ?
N3 C26 Sr1 46.60(13) . . ?
C25 C26 Sr1 155.65(19) . . ?
N3 C26 H26A 118.2 . . ?
C25 C26 H26A 118.2 . . ?
Sr1 C26 H26A 76.3 . . ?
N5 C27 N4 116.3(2) . . ?
N5 C27 C28 122.3(2) . . ?
N4 C27 C28 121.3(2) . . ?
N5 C27 Sr1 57.68(12) . . ?
N4 C27 Sr1 58.86(12) . . ?
C28 C27 Sr1 174.15(16) . . ?
C29 C28 C33 118.4(2) . . ?
C29 C28 C27 120.6(2) . . ?
C33 C28 C27 121.0(2) . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 H33A 119.8 . . ?
C28 C33 H33A 119.8 . . ?
C35 C34 C39 120.0(2) . . ?
C35 C34 N4 118.4(2) . . ?
C39 C34 N4 121.1(2) . . ?
C36 C35 C34 118.9(2) . . ?
C36 C35 C40 120.7(2) . . ?
C34 C35 C40 120.4(2) . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
C36 C37 C38 119.2(2) . . ?
C36 C37 H37A 120.4 . . ?
C38 C37 H37A 120.4 . . ?
C37 C38 C39 121.6(2) . . ?
C37 C38 H38A 119.2 . . ?
C39 C38 H38A 119.2 . . ?
C38 C39 C34 118.7(2) . . ?
C38 C39 C43 119.3(2) . . ?
C34 C39 C43 121.9(2) . . ?
C35 C40 C41 114.1(2) . . ?
C35 C40 C42 110.2(2) . . ?
C41 C40 C42 110.8(2) . . ?
C35 C40 H40A 107.2 . . ?
C41 C40 H40A 107.2 . . ?
C42 C40 H40A 107.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 C44 112.5(2) . . ?
C39 C43 C45 110.4(2) . . ?
C44 C43 C45 110.4(2) . . ?
C39 C43 H43A 107.8 . . ?
C44 C43 H43A 107.8 . . ?
C45 C43 H43A 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 C47 108.2(2) . . ?
N5 C46 H46A 110.0 . . ?
C47 C46 H46A 110.0 . . ?
N5 C46 H46B 110.0 . . ?
C47 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C48 C47 C46 114.2(2) . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
N6 C48 C49 121.3(3) . . ?
N6 C48 C47 118.4(2) . . ?
C49 C48 C47 120.3(2) . . ?
C50 C49 C48 119.5(3) . . ?
C50 C49 H49A 120.2 . . ?
C48 C49 H49A 120.2 . . ?
C51 C50 C49 119.6(3) . . ?
C51 C50 H50A 120.2 . . ?
C49 C50 H50A 120.2 . . ?
C50 C51 C52 117.7(3) . . ?
C50 C51 H51A 121.1 . . ?
C52 C51 H51A 121.1 . . ?
N6 C52 C51 124.3(3) . . ?
N6 C52 H52A 117.9 . . ?
C51 C52 H52A 117.9 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_FO6105
_database_code_depnum_ccdc_archive 'CCDC 1884728'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H60 Ca N6'
_chemical_formula_sum            'C52 H60 Ca N6'
_chemical_formula_weight         809.14

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.9432(2)
_cell_length_b                   19.2797(3)
_cell_length_c                   20.0270(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.972(1)
_cell_angle_gamma                90
_cell_volume                     4586.42(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    29604
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5355
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29604
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10453
_reflns_number_gt                6860
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+6.9537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10453
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.72157(5) 0.72855(3) 0.49298(3) 0.02613(16) Uani 1 1 d . . .
N1 N 0.5202(2) 0.75854(12) 0.48879(14) 0.0258(6) Uani 1 1 d . . .
N2 N 0.6513(2) 0.83443(13) 0.53424(14) 0.0291(6) Uani 1 1 d . . .
N3 N 0.8987(2) 0.79950(15) 0.52697(14) 0.0319(6) Uani 1 1 d . . .
N4 N 0.7424(2) 0.70148(13) 0.37617(13) 0.0265(6) Uani 1 1 d . . .
N5 N 0.8134(2) 0.62731(13) 0.45643(13) 0.0293(6) Uani 1 1 d . . .
N6 N 0.7678(2) 0.65704(15) 0.60031(14) 0.0334(6) Uani 1 1 d . . .
C1 C 0.5426(3) 0.81617(15) 0.52428(16) 0.0253(6) Uani 1 1 d . . .
C2 C 0.4535(2) 0.85707(16) 0.55388(16) 0.0262(7) Uani 1 1 d . . .
C3 C 0.3761(3) 0.82430(18) 0.59075(17) 0.0329(7) Uani 1 1 d . . .
H3A H 0.3781 0.7753 0.5962 0.039 Uiso 1 1 calc R . .
C4 C 0.2959(3) 0.86341(19) 0.61967(19) 0.0394(9) Uani 1 1 d . . .
H4A H 0.2438 0.8410 0.6453 0.047 Uiso 1 1 calc R . .
C5 C 0.2914(3) 0.93418(18) 0.61150(18) 0.0367(8) Uani 1 1 d . . .
H5A H 0.2362 0.9604 0.6313 0.044 Uiso 1 1 calc R . .
C6 C 0.3672(3) 0.96737(18) 0.57453(18) 0.0350(8) Uani 1 1 d . . .
H6A H 0.3639 1.0162 0.5684 0.042 Uiso 1 1 calc R . .
C7 C 0.4484(3) 0.92804(17) 0.54645(18) 0.0332(8) Uani 1 1 d . . .
H7A H 0.5014 0.9507 0.5217 0.040 Uiso 1 1 calc R . .
C8 C 0.4103(3) 0.74166(16) 0.46059(16) 0.0265(7) Uani 1 1 d . . .
C9 C 0.3529(3) 0.78179(17) 0.40933(17) 0.0294(7) Uani 1 1 d . . .
C10 C 0.2499(3) 0.75704(19) 0.37828(19) 0.0388(8) Uani 1 1 d . . .
H10A H 0.2108 0.7834 0.3432 0.047 Uiso 1 1 calc R . .
C11 C 0.2044(3) 0.6957(2) 0.3972(2) 0.0423(9) Uani 1 1 d . . .
H11A H 0.1343 0.6801 0.3756 0.051 Uiso 1 1 calc R . .
C12 C 0.2612(3) 0.65653(19) 0.44815(19) 0.0374(8) Uani 1 1 d . . .
H12A H 0.2290 0.6144 0.4617 0.045 Uiso 1 1 calc R . .
C13 C 0.3641(3) 0.67805(17) 0.47939(17) 0.0318(7) Uani 1 1 d . . .
C14 C 0.4013(3) 0.84824(17) 0.38285(17) 0.0329(7) Uani 1 1 d . . .
H14A H 0.4691 0.8610 0.4140 0.040 Uiso 1 1 calc R . .
C15 C 0.4398(3) 0.8365(2) 0.3136(2) 0.0443(9) Uani 1 1 d . . .
H15A H 0.4755 0.8788 0.2988 0.066 Uiso 1 1 calc R . .
H15B H 0.3746 0.8249 0.2817 0.066 Uiso 1 1 calc R . .
H15C H 0.4940 0.7982 0.3157 0.066 Uiso 1 1 calc R . .
C16 C 0.3185(3) 0.90920(18) 0.3813(2) 0.0425(9) Uani 1 1 d . . .
H16A H 0.2951 0.9163 0.4263 0.064 Uiso 1 1 calc R . .
H16B H 0.2522 0.8989 0.3498 0.064 Uiso 1 1 calc R . .
H16C H 0.3551 0.9513 0.3669 0.064 Uiso 1 1 calc R . .
C17 C 0.4313(3) 0.63290(17) 0.53144(18) 0.0347(8) Uani 1 1 d . . .
H17A H 0.4727 0.6646 0.5650 0.042 Uiso 1 1 calc R . .
C18 C 0.3607(4) 0.5843(2) 0.5699(2) 0.0505(10) Uani 1 1 d . . .
H18A H 0.3006 0.6107 0.5880 0.076 Uiso 1 1 calc R . .
H18B H 0.4086 0.5627 0.6068 0.076 Uiso 1 1 calc R . .
H18C H 0.3274 0.5482 0.5395 0.076 Uiso 1 1 calc R . .
C19 C 0.5198(3) 0.59197(18) 0.4973(2) 0.0425(9) Uani 1 1 d . . .
H19A H 0.5626 0.6238 0.4715 0.064 Uiso 1 1 calc R . .
H19B H 0.4821 0.5573 0.4670 0.064 Uiso 1 1 calc R . .
H19C H 0.5712 0.5687 0.5315 0.064 Uiso 1 1 calc R . .
C20 C 0.6937(3) 0.88722(17) 0.58070(18) 0.0333(8) Uani 1 1 d . . .
H20A H 0.6428 0.8927 0.6163 0.040 Uiso 1 1 calc R . .
H20B H 0.6977 0.9321 0.5571 0.040 Uiso 1 1 calc R . .
C21 C 0.8113(3) 0.86583(18) 0.61178(17) 0.0341(8) Uani 1 1 d . . .
H21A H 0.8385 0.9005 0.6462 0.041 Uiso 1 1 calc R . .
H21B H 0.8056 0.8207 0.6348 0.041 Uiso 1 1 calc R . .
C22 C 0.8960(3) 0.85954(17) 0.56198(16) 0.0305(7) Uani 1 1 d . . .
C23 C 0.9713(3) 0.91312(18) 0.55337(18) 0.0363(8) Uani 1 1 d . . .
H23A H 0.9664 0.9555 0.5771 0.044 Uiso 1 1 calc R . .
C24 C 1.0529(3) 0.9044(2) 0.5102(2) 0.0422(9) Uani 1 1 d . . .
H24A H 1.1041 0.9409 0.5036 0.051 Uiso 1 1 calc R . .
C25 C 1.0594(3) 0.8426(2) 0.4770(2) 0.0423(9) Uani 1 1 d . . .
H25A H 1.1167 0.8345 0.4483 0.051 Uiso 1 1 calc R . .
C26 C 0.9795(3) 0.79236(19) 0.48660(19) 0.0382(8) Uani 1 1 d . . .
H26A H 0.9827 0.7500 0.4627 0.046 Uiso 1 1 calc R . .
C27 C 0.8042(2) 0.64442(15) 0.39229(16) 0.0251(6) Uani 1 1 d . . .
C28 C 0.8623(2) 0.60563(16) 0.34123(16) 0.0264(7) Uani 1 1 d . . .
C29 C 0.9311(3) 0.64069(18) 0.30069(17) 0.0311(7) Uani 1 1 d . . .
H29A H 0.9381 0.6897 0.3042 0.037 Uiso 1 1 calc R . .
C30 C 0.9897(3) 0.60521(19) 0.25522(18) 0.0366(8) Uani 1 1 d . . .
H30A H 1.0380 0.6297 0.2287 0.044 Uiso 1 1 calc R . .
C31 C 0.9781(3) 0.53469(19) 0.24845(18) 0.0384(8) Uani 1 1 d . . .
H31A H 1.0175 0.5106 0.2168 0.046 Uiso 1 1 calc R . .
C32 C 0.9088(3) 0.49849(18) 0.28781(18) 0.0359(8) Uani 1 1 d . . .
H32A H 0.9001 0.4497 0.2829 0.043 Uiso 1 1 calc R . .
C33 C 0.8523(3) 0.53422(17) 0.33442(17) 0.0309(7) Uani 1 1 d . . .
H33A H 0.8062 0.5094 0.3620 0.037 Uiso 1 1 calc R . .
C34 C 0.7036(3) 0.71904(16) 0.30948(16) 0.0268(7) Uani 1 1 d . . .
C35 C 0.7426(3) 0.78074(17) 0.28248(17) 0.0318(7) Uani 1 1 d . . .
C36 C 0.6974(3) 0.80276(19) 0.21957(18) 0.0388(8) Uani 1 1 d . . .
H36A H 0.7252 0.8439 0.2011 0.047 Uiso 1 1 calc R . .
C37 C 0.6127(3) 0.7658(2) 0.18323(19) 0.0425(9) Uani 1 1 d . . .
H37A H 0.5810 0.7820 0.1406 0.051 Uiso 1 1 calc R . .
C38 C 0.5746(3) 0.70536(19) 0.20955(18) 0.0376(8) Uani 1 1 d . . .
H38A H 0.5165 0.6800 0.1843 0.045 Uiso 1 1 calc R . .
C39 C 0.6181(3) 0.68018(17) 0.27162(16) 0.0305(7) Uani 1 1 d . . .
C40 C 0.8312(3) 0.82360(18) 0.32371(18) 0.0360(8) Uani 1 1 d . . .
H40A H 0.8723 0.7916 0.3571 0.043 Uiso 1 1 calc R . .
C41 C 0.9186(4) 0.8552(2) 0.2824(2) 0.0612(12) Uani 1 1 d . . .
H41A H 0.9519 0.8186 0.2568 0.092 Uiso 1 1 calc R . .
H41B H 0.9777 0.8777 0.3124 0.092 Uiso 1 1 calc R . .
H41C H 0.8823 0.8897 0.2513 0.092 Uiso 1 1 calc R . .
C42 C 0.7755(4) 0.8796(2) 0.3636(2) 0.0511(10) Uani 1 1 d . . .
H42A H 0.7220 0.8578 0.3910 0.077 Uiso 1 1 calc R . .
H42B H 0.7356 0.9126 0.3324 0.077 Uiso 1 1 calc R . .
H42C H 0.8334 0.9042 0.3928 0.077 Uiso 1 1 calc R . .
C43 C 0.5691(3) 0.61471(17) 0.29941(17) 0.0327(7) Uani 1 1 d . . .
H43A H 0.6142 0.6033 0.3429 0.039 Uiso 1 1 calc R . .
C44 C 0.5751(3) 0.55257(19) 0.25253(19) 0.0420(9) Uani 1 1 d . . .
H44A H 0.6537 0.5440 0.2450 0.063 Uiso 1 1 calc R . .
H44B H 0.5310 0.5624 0.2095 0.063 Uiso 1 1 calc R . .
H44C H 0.5445 0.5115 0.2730 0.063 Uiso 1 1 calc R . .
C45 C 0.4476(3) 0.6272(2) 0.31374(19) 0.0408(9) Uani 1 1 d . . .
H45A H 0.4450 0.6666 0.3445 0.061 Uiso 1 1 calc R . .
H45B H 0.4186 0.5857 0.3343 0.061 Uiso 1 1 calc R . .
H45C H 0.4012 0.6375 0.2716 0.061 Uiso 1 1 calc R . .
C46 C 0.8935(3) 0.57679(17) 0.48569(17) 0.0333(8) Uani 1 1 d . . .
H46A H 0.9600 0.5751 0.4601 0.040 Uiso 1 1 calc R . .
H46B H 0.8587 0.5301 0.4847 0.040 Uiso 1 1 calc R . .
C47 C 0.9287(3) 0.59892(18) 0.55848(17) 0.0351(8) Uani 1 1 d . . .
H47A H 0.9872 0.5666 0.5786 0.042 Uiso 1 1 calc R . .
H47B H 0.9626 0.6458 0.5584 0.042 Uiso 1 1 calc R . .
C48 C 0.8331(3) 0.60014(18) 0.60150(17) 0.0329(7) Uani 1 1 d . . .
C49 C 0.8131(3) 0.54364(19) 0.64195(18) 0.0403(9) Uani 1 1 d . . .
H49A H 0.8581 0.5031 0.6409 0.048 Uiso 1 1 calc R . .
C50 C 0.7286(3) 0.5463(2) 0.68338(19) 0.0475(10) Uani 1 1 d . . .
H50A H 0.7148 0.5080 0.7112 0.057 Uiso 1 1 calc R . .
C51 C 0.6641(3) 0.6055(2) 0.6838(2) 0.0474(10) Uani 1 1 d . . .
H51A H 0.6058 0.6094 0.7124 0.057 Uiso 1 1 calc R . .
C52 C 0.6864(3) 0.6589(2) 0.64162(18) 0.0398(8) Uani 1 1 d . . .
H52A H 0.6415 0.6995 0.6418 0.048 Uiso 1 1 calc R . .


_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 N2 2.387(3) . ?
Ca1 N5 2.391(3) . ?
Ca1 N4 2.435(3) . ?
Ca1 N1 2.467(3) . ?
Ca1 N3 2.551(3) . ?
Ca1 N6 2.565(3) . ?
Ca1 C27 2.843(3) . ?
Ca1 C1 2.845(3) . ?
N1 C1 1.331(4) . ?
N1 C8 1.412(4) . ?
N2 C1 1.341(4) . ?
N2 C20 1.435(4) . ?
N3 C26 1.329(4) . ?
N3 C22 1.355(4) . ?
N4 C27 1.345(4) . ?
N4 C34 1.409(4) . ?
N5 C27 1.320(4) . ?
N5 C46 1.445(4) . ?
N6 C52 1.341(4) . ?
N6 C48 1.345(4) . ?
C1 C2 1.495(4) . ?
C2 C7 1.377(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.392(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.395(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.406(4) . ?
C8 C13 1.412(4) . ?
C9 C10 1.402(5) . ?
C9 C14 1.523(5) . ?
C10 C11 1.372(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.389(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.384(5) . ?
C12 H12A 0.9500 . ?
C13 C17 1.521(5) . ?
C14 C15 1.523(5) . ?
C14 C16 1.534(5) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(5) . ?
C17 C19 1.536(5) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.532(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.498(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.392(5) . ?
C23 C24 1.378(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.371(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.495(4) . ?
C28 C33 1.387(4) . ?
C28 C29 1.389(5) . ?
C29 C30 1.385(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.372(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.389(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.390(5) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.406(4) . ?
C34 C39 1.420(5) . ?
C35 C36 1.385(5) . ?
C35 C40 1.518(5) . ?
C36 C37 1.381(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.376(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.384(5) . ?
C38 H38A 0.9500 . ?
C39 C43 1.521(5) . ?
C40 C41 1.525(5) . ?
C40 C42 1.536(5) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.528(5) . ?
C43 C44 1.528(5) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.535(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.500(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.393(5) . ?
C49 C50 1.373(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.379(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.374(5) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?

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 Ca1 N5 173.27(10) . . ?
N2 Ca1 N4 126.20(9) . . ?
N5 Ca1 N4 55.59(9) . . ?
N2 Ca1 N1 55.58(8) . . ?
N5 Ca1 N1 131.14(9) . . ?
N4 Ca1 N1 102.37(9) . . ?
N2 Ca1 N3 76.14(9) . . ?
N5 Ca1 N3 97.20(9) . . ?
N4 Ca1 N3 101.92(9) . . ?
N1 Ca1 N3 131.43(9) . . ?
N2 Ca1 N6 102.85(9) . . ?
N5 Ca1 N6 75.65(9) . . ?
N4 Ca1 N6 130.95(9) . . ?
N1 Ca1 N6 106.18(9) . . ?
N3 Ca1 N6 87.96(9) . . ?
N2 Ca1 C27 153.34(10) . . ?
N5 Ca1 C27 27.51(9) . . ?
N4 Ca1 C27 28.19(8) . . ?
N1 Ca1 C27 121.24(9) . . ?
N3 Ca1 C27 98.97(9) . . ?
N6 Ca1 C27 103.14(9) . . ?
N2 Ca1 C1 27.97(9) . . ?
N5 Ca1 C1 158.65(9) . . ?
N4 Ca1 C1 119.55(9) . . ?
N1 Ca1 C1 27.87(8) . . ?
N3 Ca1 C1 104.11(9) . . ?
N6 Ca1 C1 103.63(9) . . ?
C27 Ca1 C1 144.99(9) . . ?
C1 N1 C8 122.2(3) . . ?
C1 N1 Ca1 92.09(18) . . ?
C8 N1 Ca1 145.30(19) . . ?
C1 N2 C20 123.6(3) . . ?
C1 N2 Ca1 95.39(18) . . ?
C20 N2 Ca1 135.9(2) . . ?
C26 N3 C22 117.4(3) . . ?
C26 N3 Ca1 114.6(2) . . ?
C22 N3 Ca1 122.2(2) . . ?
C27 N4 C34 122.8(3) . . ?
C27 N4 Ca1 93.04(19) . . ?
C34 N4 Ca1 143.43(19) . . ?
C27 N5 C46 123.2(3) . . ?
C27 N5 Ca1 95.70(19) . . ?
C46 N5 Ca1 137.0(2) . . ?
C52 N6 C48 117.8(3) . . ?
C52 N6 Ca1 113.3(2) . . ?
C48 N6 Ca1 121.8(2) . . ?
N1 C1 N2 115.9(3) . . ?
N1 C1 C2 122.7(3) . . ?
N2 C1 C2 121.4(3) . . ?
N1 C1 Ca1 60.04(15) . . ?
N2 C1 Ca1 56.64(15) . . ?
C2 C1 Ca1 169.2(2) . . ?
C7 C2 C3 118.9(3) . . ?
C7 C2 C1 120.4(3) . . ?
C3 C2 C1 120.6(3) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
C2 C7 C6 121.4(3) . . ?
C2 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C9 C8 N1 121.9(3) . . ?
C9 C8 C13 119.9(3) . . ?
N1 C8 C13 117.8(3) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 C14 118.6(3) . . ?
C8 C9 C14 122.9(3) . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C8 119.5(3) . . ?
C12 C13 C17 121.2(3) . . ?
C8 C13 C17 119.1(3) . . ?
C15 C14 C9 110.7(3) . . ?
C15 C14 C16 110.5(3) . . ?
C9 C14 C16 112.6(3) . . ?
C15 C14 H14A 107.6 . . ?
C9 C14 H14A 107.6 . . ?
C16 C14 H14A 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C18 114.7(3) . . ?
C13 C17 C19 109.1(3) . . ?
C18 C17 C19 110.6(3) . . ?
C13 C17 H17A 107.4 . . ?
C18 C17 H17A 107.4 . . ?
C19 C17 H17A 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 108.6(3) . . ?
N2 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
N2 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C22 C21 C20 113.9(3) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N3 C22 C23 121.3(3) . . ?
N3 C22 C21 117.9(3) . . ?
C23 C22 C21 120.8(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 H25A 121.2 . . ?
C26 C25 H25A 121.2 . . ?
N3 C26 C25 124.4(3) . . ?
N3 C26 H26A 117.8 . . ?
C25 C26 H26A 117.8 . . ?
N5 C27 N4 115.2(3) . . ?
N5 C27 C28 122.9(3) . . ?
N4 C27 C28 121.8(3) . . ?
N5 C27 Ca1 56.80(16) . . ?
N4 C27 Ca1 58.77(16) . . ?
C28 C27 Ca1 172.1(2) . . ?
C33 C28 C29 118.4(3) . . ?
C33 C28 C27 121.5(3) . . ?
C29 C28 C27 120.1(3) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C28 C33 C32 121.0(3) . . ?
C28 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C35 C34 N4 118.6(3) . . ?
C35 C34 C39 119.3(3) . . ?
N4 C34 C39 121.8(3) . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 C40 120.8(3) . . ?
C34 C35 C40 119.5(3) . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C37 C38 C39 122.2(4) . . ?
C37 C38 H38A 118.9 . . ?
C39 C38 H38A 118.9 . . ?
C38 C39 C34 118.4(3) . . ?
C38 C39 C43 119.8(3) . . ?
C34 C39 C43 121.7(3) . . ?
C35 C40 C41 113.6(3) . . ?
C35 C40 C42 110.5(3) . . ?
C41 C40 C42 111.1(3) . . ?
C35 C40 H40A 107.1 . . ?
C41 C40 H40A 107.1 . . ?
C42 C40 H40A 107.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 C45 110.3(3) . . ?
C39 C43 C44 112.4(3) . . ?
C45 C43 C44 110.2(3) . . ?
C39 C43 H43A 107.9 . . ?
C45 C43 H43A 107.9 . . ?
C44 C43 H43A 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 C47 107.6(3) . . ?
N5 C46 H46A 110.2 . . ?
C47 C46 H46A 110.2 . . ?
N5 C46 H46B 110.2 . . ?
C47 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C48 C47 C46 113.6(3) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
N6 C48 C49 120.9(3) . . ?
N6 C48 C47 118.5(3) . . ?
C49 C48 C47 120.6(3) . . ?
C50 C49 C48 120.3(4) . . ?
C50 C49 H49A 119.9 . . ?
C48 C49 H49A 119.9 . . ?
C49 C50 C51 118.7(4) . . ?
C49 C50 H50A 120.7 . . ?
C51 C50 H50A 120.7 . . ?
C52 C51 C50 118.2(4) . . ?
C52 C51 H51A 120.9 . . ?
C50 C51 H51A 120.9 . . ?
N6 C52 C51 124.0(4) . . ?
N6 C52 H52A 118.0 . . ?
C51 C52 H52A 118.0 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_FO6519
_database_code_depnum_ccdc_archive 'CCDC 1884729'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H72 Ca N6'
_chemical_formula_sum            'C50 H72 Ca N6'
_chemical_formula_weight         797.22

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   11.9581(2)
_cell_length_b                   16.9041(3)
_cell_length_c                   12.7267(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.685(1)
_cell_angle_gamma                90
_cell_volume                     2337.50(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    27728
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7175
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27728
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10305
_reflns_number_gt                9730
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0261P)²+0.9446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10305
_refine_ls_number_parameters     530
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.29836(3) 0.502583(19) 0.51863(3) 0.01466(7) Uani 1 1 d . . .
N1 N 0.27259(12) 0.47820(9) 0.32138(12) 0.0176(3) Uani 1 1 d . . .
N2 N 0.41852(12) 0.41235(9) 0.46495(12) 0.0162(3) Uani 1 1 d . . .
N3 N 0.50272(13) 0.57331(9) 0.57252(12) 0.0177(3) Uani 1 1 d . . .
N4 N 0.30784(12) 0.47595(9) 0.71067(12) 0.0170(3) Uani 1 1 d . . .
N5 N 0.12871(13) 0.46016(9) 0.55662(12) 0.0175(3) Uani 1 1 d . . .
N6 N 0.16818(13) 0.62443(9) 0.50062(13) 0.0194(3) Uani 1 1 d . . .
C1 C 0.37751(15) 0.43626(10) 0.35578(14) 0.0163(3) Uani 1 1 d . . .
C2 C 0.44991(16) 0.42307(11) 0.27953(15) 0.0216(4) Uani 1 1 d . . .
C3 C 0.37103(18) 0.43512(14) 0.15013(16) 0.0293(4) Uani 1 1 d . . .
H3A H 0.4225 0.4290 0.1076 0.044 Uiso 1 1 calc R . .
H3B H 0.3353 0.4884 0.1371 0.044 Uiso 1 1 calc R . .
H3C H 0.3048 0.3958 0.1229 0.044 Uiso 1 1 calc R . .
C4 C 0.55471(17) 0.48429(12) 0.31530(16) 0.0281(4) Uani 1 1 d . . .
H4A H 0.5984 0.4788 0.2655 0.042 Uiso 1 1 calc R . .
H4B H 0.6121 0.4753 0.3960 0.042 Uiso 1 1 calc R . .
H4C H 0.5202 0.5377 0.3072 0.042 Uiso 1 1 calc R . .
C5 C 0.49996(19) 0.33810(12) 0.29277(17) 0.0288(4) Uani 1 1 d . . .
H5A H 0.5367 0.3293 0.2378 0.043 Uiso 1 1 calc R . .
H5B H 0.4325 0.3005 0.2772 0.043 Uiso 1 1 calc R . .
H5C H 0.5626 0.3303 0.3718 0.043 Uiso 1 1 calc R . .
C6 C 0.17546(15) 0.48994(11) 0.21169(14) 0.0184(4) Uani 1 1 d . . .
C7 C 0.09656(17) 0.42654(11) 0.15218(16) 0.0217(4) Uani 1 1 d . . .
C8 C -0.01032(18) 0.44285(13) 0.05292(17) 0.0273(4) Uani 1 1 d . . .
H8A H -0.0634 0.4006 0.0131 0.033 Uiso 1 1 calc R . .
C9 C -0.04033(17) 0.51881(13) 0.01160(16) 0.0303(5) Uani 1 1 d . . .
H9A H -0.1132 0.5287 -0.0561 0.036 Uiso 1 1 calc R . .
C10 C 0.03604(18) 0.58037(12) 0.06918(17) 0.0283(4) Uani 1 1 d . . .
H10A H 0.0149 0.6327 0.0405 0.034 Uiso 1 1 calc R . .
C11 C 0.14364(18) 0.56780(12) 0.16857(16) 0.0238(4) Uani 1 1 d . . .
C12 C 0.12336(18) 0.34288(11) 0.19977(16) 0.0251(4) Uani 1 1 d . . .
H12A H 0.2144 0.3386 0.2453 0.030 Uiso 1 1 calc R . .
C13 C 0.0853(2) 0.27857(14) 0.1067(2) 0.0435(6) Uani 1 1 d . . .
H13A H 0.1206 0.2903 0.0514 0.065 Uiso 1 1 calc R . .
H13B H -0.0047 0.2771 0.0660 0.065 Uiso 1 1 calc R . .
H13C H 0.1155 0.2271 0.1429 0.065 Uiso 1 1 calc R . .
C14 C 0.0639(3) 0.32868(14) 0.2834(2) 0.0433(6) Uani 1 1 d . . .
H14A H 0.0983 0.3657 0.3483 0.065 Uiso 1 1 calc R . .
H14B H 0.0804 0.2743 0.3125 0.065 Uiso 1 1 calc R . .
H14C H -0.0251 0.3369 0.2430 0.065 Uiso 1 1 calc R . .
C15 C 0.2252(2) 0.63789(13) 0.2277(2) 0.0415(6) Uani 1 1 d . . .
H15A H 0.2852 0.6203 0.3060 0.050 Uiso 1 1 calc R . .
C16 C 0.1530(3) 0.70792(14) 0.2439(2) 0.0469(6) Uani 1 1 d . . .
H16A H 0.0935 0.6888 0.2725 0.070 Uiso 1 1 calc R . .
H16B H 0.1092 0.7348 0.1696 0.070 Uiso 1 1 calc R . .
H16C H 0.2100 0.7450 0.2999 0.070 Uiso 1 1 calc R . .
C17 C 0.2986(3) 0.66499(16) 0.1601(3) 0.0713(10) Uani 1 1 d . . .
H17A H 0.3471 0.6206 0.1519 0.107 Uiso 1 1 calc R . .
H17B H 0.3539 0.7082 0.2018 0.107 Uiso 1 1 calc R . .
H17C H 0.2417 0.6835 0.0833 0.107 Uiso 1 1 calc R . .
C18 C 0.54363(15) 0.39126(10) 0.54287(14) 0.0172(3) Uani 1 1 d . . .
H18A H 0.5990 0.3990 0.5037 0.021 Uiso 1 1 calc R . .
H18B H 0.5470 0.3349 0.5650 0.021 Uiso 1 1 calc R . .
C19 C 0.58626(15) 0.44393(10) 0.65221(14) 0.0175(3) Uani 1 1 d . . .
H19A H 0.5177 0.4450 0.6777 0.021 Uiso 1 1 calc R . .
C20 C 0.60478(15) 0.52777(10) 0.62140(14) 0.0176(3) Uani 1 1 d . . .
C21 C 0.72011(16) 0.55708(11) 0.63823(17) 0.0239(4) Uani 1 1 d . . .
H21A H 0.7908 0.5242 0.6707 0.029 Uiso 1 1 calc R . .
C22 C 0.73134(17) 0.63436(12) 0.60751(18) 0.0283(4) Uani 1 1 d . . .
H22A H 0.8097 0.6549 0.6196 0.034 Uiso 1 1 calc R . .
C23 C 0.62770(18) 0.68120(12) 0.55918(18) 0.0263(4) Uani 1 1 d . . .
H23A H 0.6330 0.7345 0.5382 0.032 Uiso 1 1 calc R . .
C24 C 0.51603(17) 0.64786(11) 0.54234(16) 0.0214(4) Uani 1 1 d . . .
H24A H 0.4442 0.6795 0.5073 0.026 Uiso 1 1 calc R . .
C25 C 0.69807(16) 0.40811(11) 0.75088(16) 0.0235(4) Uani 1 1 d . . .
H25A H 0.7293 0.4454 0.8158 0.035 Uiso 1 1 calc R . .
H25B H 0.7624 0.3973 0.7241 0.035 Uiso 1 1 calc R . .
H25C H 0.6742 0.3586 0.7761 0.035 Uiso 1 1 calc R . .
C26 C 0.18494(15) 0.46859(10) 0.67108(15) 0.0172(3) Uani 1 1 d . . .
C27 C 0.11400(16) 0.47754(11) 0.74932(15) 0.0219(4) Uani 1 1 d . . .
C28 C 0.19548(18) 0.46827(14) 0.87873(16) 0.0292(4) Uani 1 1 d . . .
H28A H 0.1469 0.4793 0.9228 0.044 Uiso 1 1 calc R . .
H28B H 0.2645 0.5055 0.9017 0.044 Uiso 1 1 calc R . .
H28C H 0.2272 0.4141 0.8944 0.044 Uiso 1 1 calc R . .
C29 C 0.06087(17) 0.56247(13) 0.73305(17) 0.0267(4) Uani 1 1 d . . .
H29A H 0.0189 0.5704 0.7839 0.040 Uiso 1 1 calc R . .
H29B H 0.0021 0.5699 0.6524 0.040 Uiso 1 1 calc R . .
H29C H 0.1280 0.6009 0.7525 0.040 Uiso 1 1 calc R . .
C30 C 0.01138(17) 0.41496(13) 0.71896(17) 0.0280(4) Uani 1 1 d . . .
H30A H -0.0297 0.4207 0.7710 0.042 Uiso 1 1 calc R . .
H30B H 0.0473 0.3619 0.7278 0.042 Uiso 1 1 calc R . .
H30C H -0.0487 0.4224 0.6388 0.042 Uiso 1 1 calc R . .
C31 C 0.40213(15) 0.45168(11) 0.81590(14) 0.0176(3) Uani 1 1 d . . .
C32 C 0.49715(15) 0.50581(12) 0.87988(13) 0.0202(3) Uani 1 1 d . . .
C33 C 0.59798(17) 0.47931(12) 0.97726(16) 0.0259(4) Uani 1 1 d . . .
H33A H 0.6605 0.5159 1.0209 0.031 Uiso 1 1 calc R . .
C34 C 0.60927(18) 0.40129(12) 1.01186(16) 0.0284(4) Uani 1 1 d . . .
H34A H 0.6784 0.3844 1.0788 0.034 Uiso 1 1 calc R . .
C35 C 0.51857(17) 0.34788(12) 0.94782(16) 0.0257(4) Uani 1 1 d . . .
H35A H 0.5269 0.2939 0.9707 0.031 Uiso 1 1 calc R . .
C36 C 0.41537(16) 0.37163(11) 0.85050(15) 0.0204(4) Uani 1 1 d . . .
C37 C 0.48918(17) 0.59202(11) 0.84133(16) 0.0254(4) Uani 1 1 d . . .
H37A H 0.4436 0.5926 0.7552 0.030 Uiso 1 1 calc R . .
C38 C 0.4148(2) 0.64161(13) 0.8896(2) 0.0363(5) Uani 1 1 d . . .
H38A H 0.4145 0.6970 0.8666 0.054 Uiso 1 1 calc R . .
H38B H 0.4520 0.6379 0.9742 0.054 Uiso 1 1 calc R . .
H38C H 0.3301 0.6218 0.8591 0.054 Uiso 1 1 calc R . .
C39 C 0.61428(19) 0.62984(12) 0.87061(18) 0.0307(4) Uani 1 1 d . . .
H39A H 0.6617 0.5967 0.8407 0.046 Uiso 1 1 calc R . .
H39B H 0.6589 0.6347 0.9547 0.046 Uiso 1 1 calc R . .
H39C H 0.6028 0.6824 0.8352 0.046 Uiso 1 1 calc R . .
C40 C 0.32146(17) 0.31039(11) 0.77745(16) 0.0231(4) Uani 1 1 d . . .
H40A H 0.2407 0.3382 0.7388 0.028 Uiso 1 1 calc R . .
C41 C 0.3559(2) 0.27948(13) 0.6817(2) 0.0339(5) Uani 1 1 d . . .
H41A H 0.3588 0.3237 0.6332 0.051 Uiso 1 1 calc R . .
H41B H 0.2941 0.2410 0.6342 0.051 Uiso 1 1 calc R . .
H41C H 0.4367 0.2539 0.7165 0.051 Uiso 1 1 calc R . .
C42 C 0.3033(2) 0.24314(15) 0.8493(2) 0.0442(6) Uani 1 1 d . . .
H42A H 0.2928 0.2653 0.9157 0.066 Uiso 1 1 calc R . .
H42B H 0.3755 0.2084 0.8767 0.066 Uiso 1 1 calc R . .
H42C H 0.2299 0.2126 0.8014 0.066 Uiso 1 1 calc R . .
C43 C 0.00149(15) 0.47749(11) 0.48026(15) 0.0188(4) Uani 1 1 d . . .
H43A H -0.0411 0.5000 0.5254 0.023 Uiso 1 1 calc R . .
H43B H -0.0414 0.4282 0.4430 0.023 Uiso 1 1 calc R . .
C44 C -0.00221(15) 0.53725(11) 0.38678(15) 0.0187(3) Uani 1 1 d . . .
H44A H 0.0563 0.5179 0.3548 0.022 Uiso 1 1 calc R . .
C45 C 0.04439(16) 0.61669(11) 0.44274(14) 0.0189(3) Uani 1 1 d . . .
C46 C -0.03408(17) 0.67808(12) 0.43976(16) 0.0244(4) Uani 1 1 d . . .
H46A H -0.1206 0.6714 0.3996 0.029 Uiso 1 1 calc R . .
C47 C 0.01316(19) 0.74915(13) 0.4951(2) 0.0284(4) Uani 1 1 d . . .
H47A H -0.0399 0.7920 0.4909 0.034 Uiso 1 1 calc R . .
C48 C 0.13939(19) 0.75615(12) 0.55666(18) 0.0300(4) Uani 1 1 d . . .
H48A H 0.1750 0.8033 0.5975 0.036 Uiso 1 1 calc R . .
C49 C 0.21229(17) 0.69244(11) 0.55695(16) 0.0248(4) Uani 1 1 d . . .
H49A H 0.2988 0.6972 0.5996 0.030 Uiso 1 1 calc R . .
C50 C -0.13084(17) 0.53976(12) 0.28646(16) 0.0271(4) Uani 1 1 d . . .
H50A H -0.1317 0.5786 0.2290 0.041 Uiso 1 1 calc R . .
H50B H -0.1915 0.5548 0.3160 0.041 Uiso 1 1 calc R . .
H50C H -0.1514 0.4874 0.2503 0.041 Uiso 1 1 calc R . .


_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 N2 2.3828(14) . ?
Ca1 N5 2.3838(14) . ?
Ca1 N1 2.4333(14) . ?
Ca1 N4 2.4407(14) . ?
Ca1 N6 2.5339(15) . ?
Ca1 N3 2.5440(15) . ?
Ca1 C1 2.8437(17) . ?
Ca1 C26 2.8516(17) . ?
N1 C1 1.345(2) . ?
N1 C6 1.408(2) . ?
N2 C1 1.329(2) . ?
N2 C18 1.452(2) . ?
N3 C24 1.346(2) . ?
N3 C20 1.355(2) . ?
N4 C26 1.346(2) . ?
N4 C31 1.404(2) . ?
N5 C26 1.333(2) . ?
N5 C43 1.453(2) . ?
N6 C49 1.341(2) . ?
N6 C45 1.357(2) . ?
C1 C2 1.563(2) . ?
C2 C3 1.532(3) . ?
C2 C5 1.538(3) . ?
C2 C4 1.540(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.416(3) . ?
C6 C7 1.420(2) . ?
C7 C8 1.399(3) . ?
C7 C12 1.519(3) . ?
C8 C9 1.377(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.376(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10A 0.9500 . ?
C11 C15 1.519(3) . ?
C12 C14 1.525(3) . ?
C12 C13 1.531(3) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.529(4) . ?
C15 C17 1.534(4) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.548(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.511(2) . ?
C19 C25 1.526(2) . ?
C19 H19A 1.0000 . ?
C20 C21 1.395(2) . ?
C21 C22 1.386(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.562(2) . ?
C27 C28 1.532(3) . ?
C27 C30 1.542(3) . ?
C27 C29 1.548(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.411(3) . ?
C31 C32 1.421(2) . ?
C32 C33 1.394(2) . ?
C32 C37 1.528(3) . ?
C33 C34 1.379(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.393(2) . ?
C35 H35A 0.9500 . ?
C36 C40 1.525(3) . ?
C37 C39 1.523(3) . ?
C37 C38 1.526(3) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.530(3) . ?
C40 C41 1.531(3) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.547(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.513(3) . ?
C44 C50 1.535(2) . ?
C44 H44A 1.0000 . ?
C45 C46 1.389(3) . ?
C46 C47 1.388(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.385(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.385(3) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
N2 Ca1 N5 122.12(5) . . ?
N2 Ca1 N1 55.07(5) . . ?
N5 Ca1 N1 113.98(5) . . ?
N2 Ca1 N4 112.81(5) . . ?
N5 Ca1 N4 55.18(5) . . ?
N1 Ca1 N4 159.19(5) . . ?
N2 Ca1 N6 156.30(5) . . ?
N5 Ca1 N6 73.75(5) . . ?
N1 Ca1 N6 103.65(5) . . ?
N4 Ca1 N6 90.59(5) . . ?
N2 Ca1 N3 75.63(5) . . ?
N5 Ca1 N3 152.84(5) . . ?
N1 Ca1 N3 92.94(5) . . ?
N4 Ca1 N3 100.31(5) . . ?
N6 Ca1 N3 97.30(5) . . ?
N2 Ca1 C1 27.70(5) . . ?
N5 Ca1 C1 126.85(5) . . ?
N1 Ca1 C1 28.19(5) . . ?
N4 Ca1 C1 140.06(5) . . ?
N6 Ca1 C1 129.30(5) . . ?
N3 Ca1 C1 78.88(5) . . ?
N2 Ca1 C26 125.53(5) . . ?
N5 Ca1 C26 27.69(5) . . ?
N1 Ca1 C26 140.94(5) . . ?
N4 Ca1 C26 28.11(5) . . ?
N6 Ca1 C26 77.09(5) . . ?
N3 Ca1 C26 125.98(5) . . ?
C1 Ca1 C26 144.50(5) . . ?
C1 N1 C6 131.91(14) . . ?
C1 N1 Ca1 93.12(10) . . ?
C6 N1 Ca1 134.07(11) . . ?
C1 N2 C18 127.86(14) . . ?
C1 N2 Ca1 95.83(10) . . ?
C18 N2 Ca1 122.27(10) . . ?
C24 N3 C20 118.15(15) . . ?
C24 N3 Ca1 125.29(12) . . ?
C20 N3 Ca1 115.89(11) . . ?
C26 N4 C31 130.27(14) . . ?
C26 N4 Ca1 93.17(10) . . ?
C31 N4 Ca1 133.78(10) . . ?
C26 N5 C43 128.24(15) . . ?
C26 N5 Ca1 96.08(10) . . ?
C43 N5 Ca1 123.09(11) . . ?
C49 N6 C45 118.00(16) . . ?
C49 N6 Ca1 123.98(12) . . ?
C45 N6 Ca1 117.42(11) . . ?
N2 C1 N1 112.79(14) . . ?
N2 C1 C2 123.21(15) . . ?
N1 C1 C2 123.80(15) . . ?
N2 C1 Ca1 56.47(8) . . ?
N1 C1 Ca1 58.69(8) . . ?
C2 C1 Ca1 161.45(12) . . ?
C3 C2 C5 106.18(16) . . ?
C3 C2 C4 106.75(16) . . ?
C5 C2 C4 111.33(15) . . ?
C3 C2 C1 113.37(14) . . ?
C5 C2 C1 110.87(15) . . ?
C4 C2 C1 108.30(14) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C11 119.49(15) . . ?
N1 C6 C7 120.78(16) . . ?
C11 C6 C7 118.94(15) . . ?
C8 C7 C6 119.08(17) . . ?
C8 C7 C12 120.31(17) . . ?
C6 C7 C12 120.49(16) . . ?
C9 C8 C7 121.51(18) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C10 C9 C8 119.50(17) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 121.59(18) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C10 C11 C6 119.37(17) . . ?
C10 C11 C15 119.28(18) . . ?
C6 C11 C15 121.35(16) . . ?
C7 C12 C14 110.03(16) . . ?
C7 C12 C13 114.05(17) . . ?
C14 C12 C13 110.70(19) . . ?
C7 C12 H12A 107.2 . . ?
C14 C12 H12A 107.2 . . ?
C13 C12 H12A 107.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 112.89(19) . . ?
C11 C15 C17 110.8(2) . . ?
C16 C15 C17 109.40(19) . . ?
C11 C15 H15A 107.9 . . ?
C16 C15 H15A 107.9 . . ?
C17 C15 H15A 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 109.34(13) . . ?
N2 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
N2 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C25 114.37(14) . . ?
C20 C19 C18 109.57(14) . . ?
C25 C19 C18 110.98(14) . . ?
C20 C19 H19A 107.2 . . ?
C25 C19 H19A 107.2 . . ?
C18 C19 H19A 107.2 . . ?
N3 C20 C21 120.79(16) . . ?
N3 C20 C19 116.77(14) . . ?
C21 C20 C19 122.40(16) . . ?
C22 C21 C20 119.83(17) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C23 C22 C21 119.45(17) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 117.72(18) . . ?
C22 C23 H23A 121.1 . . ?
C24 C23 H23A 121.1 . . ?
N3 C24 C23 124.02(17) . . ?
N3 C24 H24A 118.0 . . ?
C23 C24 H24A 118.0 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 N4 113.13(15) . . ?
N5 C26 C27 123.14(15) . . ?
N4 C26 C27 123.46(15) . . ?
N5 C26 Ca1 56.23(9) . . ?
N4 C26 Ca1 58.72(8) . . ?
C27 C26 Ca1 162.46(12) . . ?
C28 C27 C30 106.35(15) . . ?
C28 C27 C29 106.25(16) . . ?
C30 C27 C29 111.31(15) . . ?
C28 C27 C26 113.87(14) . . ?
C30 C27 C26 111.17(15) . . ?
C29 C27 C26 107.83(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C36 121.23(16) . . ?
N4 C31 C32 119.32(15) . . ?
C36 C31 C32 118.69(16) . . ?
C33 C32 C31 119.36(18) . . ?
C33 C32 C37 120.46(17) . . ?
C31 C32 C37 120.17(15) . . ?
C34 C33 C32 121.63(18) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 C35 119.17(17) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C34 C35 C36 121.37(18) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C35 C36 C31 119.73(17) . . ?
C35 C36 C40 119.98(17) . . ?
C31 C36 C40 120.18(16) . . ?
C39 C37 C38 110.43(16) . . ?
C39 C37 C32 113.49(15) . . ?
C38 C37 C32 111.31(16) . . ?
C39 C37 H37A 107.1 . . ?
C38 C37 H37A 107.1 . . ?
C32 C37 H37A 107.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C42 113.10(16) . . ?
C36 C40 C41 110.03(15) . . ?
C42 C40 C41 111.96(19) . . ?
C36 C40 H40A 107.1 . . ?
C42 C40 H40A 107.1 . . ?
C41 C40 H40A 107.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C44 109.37(13) . . ?
N5 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
N5 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C45 C44 C50 114.27(15) . . ?
C45 C44 C43 109.32(14) . . ?
C50 C44 C43 110.76(14) . . ?
C45 C44 H44A 107.4 . . ?
C50 C44 H44A 107.4 . . ?
C43 C44 H44A 107.4 . . ?
N6 C45 C46 120.95(17) . . ?
N6 C45 C44 116.42(15) . . ?
C46 C45 C44 122.58(16) . . ?
C47 C46 C45 120.38(18) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C48 C47 C46 118.51(18) . . ?
C48 C47 H47A 120.7 . . ?
C46 C47 H47A 120.7 . . ?
C49 C48 C47 118.12(19) . . ?
C49 C48 H48A 120.9 . . ?
C47 C48 H48A 120.9 . . ?
N6 C49 C48 123.97(18) . . ?
N6 C49 H49A 118.0 . . ?
C48 C49 H49A 118.0 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.038
####################################################################### 
# 
# 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_FO6508
_database_code_depnum_ccdc_archive 'CCDC 1884730'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H72 Ca N6'
_chemical_formula_sum            'C50 H72 Ca N6'
_chemical_formula_weight         797.22

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   11.9728(2)
_cell_length_b                   16.9256(4)
_cell_length_c                   12.7315(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.750(1)
_cell_angle_gamma                90
_cell_volume                     2343.01(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    24162
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24162
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10536
_reflns_number_gt                9692
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0213P)²+0.9446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10536
_refine_ls_number_parameters     530
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.29829(3) 0.49726(2) 0.51859(3) 0.01521(8) Uani 1 1 d . . .
N1 N 0.30774(13) 0.52374(9) 0.71059(13) 0.0174(3) Uani 1 1 d . . .
N2 N 0.12876(13) 0.53971(9) 0.55644(13) 0.0173(3) Uani 1 1 d . . .
N3 N 0.16780(14) 0.37539(9) 0.50025(14) 0.0198(3) Uani 1 1 d . . .
N4 N 0.27267(13) 0.52148(9) 0.32133(13) 0.0184(3) Uani 1 1 d . . .
N5 N 0.41852(13) 0.58734(9) 0.46489(13) 0.0167(3) Uani 1 1 d . . .
N6 N 0.50269(14) 0.42659(9) 0.57276(13) 0.0184(3) Uani 1 1 d . . .
C1 C 0.18489(16) 0.53108(11) 0.67092(16) 0.0172(4) Uani 1 1 d . . .
C2 C 0.11387(17) 0.52224(12) 0.74845(16) 0.0227(4) Uani 1 1 d . . .
C3 C 0.19549(19) 0.53171(14) 0.87869(17) 0.0292(5) Uani 1 1 d . . .
H3A H 0.2643 0.4944 0.9020 0.044 Uiso 1 1 calc R . .
H3B H 0.1467 0.5209 0.9226 0.044 Uiso 1 1 calc R . .
H3C H 0.2274 0.5858 0.8943 0.044 Uiso 1 1 calc R . .
C4 C 0.01171(18) 0.58496(14) 0.71872(18) 0.0277(5) Uani 1 1 d . . .
H4A H -0.0483 0.5780 0.6384 0.041 Uiso 1 1 calc R . .
H4B H 0.0480 0.6378 0.7283 0.041 Uiso 1 1 calc R . .
H4C H -0.0294 0.5789 0.7705 0.041 Uiso 1 1 calc R . .
C5 C 0.06076(19) 0.43756(13) 0.73248(18) 0.0264(4) Uani 1 1 d . . .
H5A H 0.1277 0.3992 0.7516 0.040 Uiso 1 1 calc R . .
H5B H 0.0016 0.4302 0.6520 0.040 Uiso 1 1 calc R . .
H5C H 0.0193 0.4297 0.7837 0.040 Uiso 1 1 calc R . .
C6 C 0.40213(16) 0.54803(11) 0.81582(15) 0.0178(4) Uani 1 1 d . . .
C7 C 0.49674(16) 0.49387(13) 0.87991(14) 0.0204(4) Uani 1 1 d . . .
C8 C 0.59790(18) 0.52022(12) 0.97746(17) 0.0263(4) Uani 1 1 d . . .
H8A H 0.6604 0.4837 1.0211 0.032 Uiso 1 1 calc R . .
C9 C 0.60890(19) 0.59839(13) 1.01191(17) 0.0286(5) Uani 1 1 d . . .
H9A H 0.6780 0.6152 1.0790 0.034 Uiso 1 1 calc R . .
C10 C 0.51885(18) 0.65192(13) 0.94827(17) 0.0263(4) Uani 1 1 d . . .
H10A H 0.5274 0.7058 0.9712 0.032 Uiso 1 1 calc R . .
C11 C 0.41530(17) 0.62794(12) 0.85062(17) 0.0209(4) Uani 1 1 d . . .
C12 C 0.48863(18) 0.40777(12) 0.84127(17) 0.0255(4) Uani 1 1 d . . .
H12A H 0.4432 0.4073 0.7551 0.031 Uiso 1 1 calc R . .
C13 C 0.6140(2) 0.36986(13) 0.8706(2) 0.0316(5) Uani 1 1 d . . .
H13A H 0.6614 0.4030 0.8409 0.047 Uiso 1 1 calc R . .
H13B H 0.6025 0.3174 0.8351 0.047 Uiso 1 1 calc R . .
H13C H 0.6586 0.3649 0.9548 0.047 Uiso 1 1 calc R . .
C14 C 0.4141(2) 0.35812(14) 0.8891(2) 0.0373(6) Uani 1 1 d . . .
H14A H 0.3296 0.3781 0.8589 0.056 Uiso 1 1 calc R . .
H14B H 0.4514 0.3614 0.9737 0.056 Uiso 1 1 calc R . .
H14C H 0.4134 0.3029 0.8655 0.056 Uiso 1 1 calc R . .
C15 C 0.32160(18) 0.68940(12) 0.77779(17) 0.0228(4) Uani 1 1 d . . .
H15A H 0.2408 0.6617 0.7389 0.027 Uiso 1 1 calc R . .
C16 C 0.3035(2) 0.75660(15) 0.8495(2) 0.0450(7) Uani 1 1 d . . .
H16A H 0.2287 0.7861 0.8023 0.067 Uiso 1 1 calc R . .
H16B H 0.3745 0.7922 0.8749 0.067 Uiso 1 1 calc R . .
H16C H 0.2955 0.7346 0.9173 0.067 Uiso 1 1 calc R . .
C17 C 0.3561(2) 0.72038(14) 0.6820(2) 0.0339(5) Uani 1 1 d . . .
H17A H 0.2942 0.7586 0.6343 0.051 Uiso 1 1 calc R . .
H17B H 0.3595 0.6762 0.6337 0.051 Uiso 1 1 calc R . .
H17C H 0.4367 0.7462 0.7170 0.051 Uiso 1 1 calc R . .
C18 C 0.00141(16) 0.52239(11) 0.47975(16) 0.0192(4) Uani 1 1 d . . .
H18A H -0.0413 0.5717 0.4423 0.023 Uiso 1 1 calc R . .
H18B H -0.0413 0.5000 0.5248 0.023 Uiso 1 1 calc R . .
C19 C -0.00231(17) 0.46252(11) 0.38637(16) 0.0193(4) Uani 1 1 d . . .
H19A H 0.0561 0.4818 0.3543 0.023 Uiso 1 1 calc R . .
C20 C 0.04428(17) 0.38312(11) 0.44260(16) 0.0191(4) Uani 1 1 d . . .
C21 C -0.03399(18) 0.32162(12) 0.43977(17) 0.0241(4) Uani 1 1 d . . .
H21A H -0.1205 0.3282 0.3996 0.029 Uiso 1 1 calc R . .
C22 C 0.0133(2) 0.25078(13) 0.4952(2) 0.0286(5) Uani 1 1 d . . .
H22A H -0.0397 0.2079 0.4910 0.034 Uiso 1 1 calc R . .
C23 C 0.1393(2) 0.24394(13) 0.5567(2) 0.0307(5) Uani 1 1 d . . .
H23A H 0.1749 0.1969 0.5977 0.037 Uiso 1 1 calc R . .
C24 C 0.21208(19) 0.30749(12) 0.55695(18) 0.0249(4) Uani 1 1 d . . .
H24A H 0.2985 0.3028 0.5998 0.030 Uiso 1 1 calc R . .
C25 C -0.13108(18) 0.46006(13) 0.28615(17) 0.0274(5) Uani 1 1 d . . .
H25A H -0.1509 0.5120 0.2488 0.041 Uiso 1 1 calc R . .
H25B H -0.1918 0.4463 0.3161 0.041 Uiso 1 1 calc R . .
H25C H -0.1327 0.4203 0.2296 0.041 Uiso 1 1 calc R . .
C26 C 0.37749(16) 0.56362(11) 0.35585(15) 0.0168(4) Uani 1 1 d . . .
C27 C 0.44946(18) 0.57670(12) 0.27936(16) 0.0222(4) Uani 1 1 d . . .
C28 C 0.55483(18) 0.51573(13) 0.31566(18) 0.0286(5) Uani 1 1 d . . .
H28A H 0.6130 0.5256 0.3959 0.043 Uiso 1 1 calc R . .
H28B H 0.5975 0.5205 0.2649 0.043 Uiso 1 1 calc R . .
H28C H 0.5209 0.4623 0.3092 0.043 Uiso 1 1 calc R . .
C29 C 0.37093(19) 0.56460(15) 0.15001(17) 0.0304(5) Uani 1 1 d . . .
H29A H 0.3355 0.5113 0.1369 0.046 Uiso 1 1 calc R . .
H29B H 0.4224 0.5709 0.1076 0.046 Uiso 1 1 calc R . .
H29C H 0.3046 0.6038 0.1227 0.046 Uiso 1 1 calc R . .
C30 C 0.5003(2) 0.66176(13) 0.29272(19) 0.0300(5) Uani 1 1 d . . .
H30A H 0.5614 0.6699 0.3723 0.045 Uiso 1 1 calc R . .
H30B H 0.4327 0.6995 0.2750 0.045 Uiso 1 1 calc R . .
H30C H 0.5390 0.6699 0.2393 0.045 Uiso 1 1 calc R . .
C31 C 0.17526(15) 0.50988(12) 0.21159(15) 0.0186(4) Uani 1 1 d . . .
C32 C 0.09638(18) 0.57314(12) 0.15209(17) 0.0215(4) Uani 1 1 d . . .
C33 C -0.01013(19) 0.55684(14) 0.05308(18) 0.0282(5) Uani 1 1 d . . .
H33A H -0.0632 0.5991 0.0134 0.034 Uiso 1 1 calc R . .
C34 C -0.04044(18) 0.48110(13) 0.01127(17) 0.0306(5) Uani 1 1 d . . .
H34A H -0.1132 0.4714 -0.0566 0.037 Uiso 1 1 calc R . .
C35 C 0.03593(19) 0.41964(13) 0.06903(18) 0.0278(5) Uani 1 1 d . . .
H35A H 0.0147 0.3674 0.0403 0.033 Uiso 1 1 calc R . .
C36 C 0.14338(19) 0.43198(12) 0.16829(18) 0.0253(4) Uani 1 1 d . . .
C37 C 0.12340(19) 0.65670(12) 0.19967(18) 0.0257(4) Uani 1 1 d . . .
H37A H 0.2144 0.6609 0.2452 0.031 Uiso 1 1 calc R . .
C38 C 0.0641(3) 0.67104(14) 0.2834(2) 0.0441(6) Uani 1 1 d . . .
H38A H 0.0801 0.7255 0.3121 0.066 Uiso 1 1 calc R . .
H38B H 0.0989 0.6343 0.3487 0.066 Uiso 1 1 calc R . .
H38C H -0.0249 0.6625 0.2432 0.066 Uiso 1 1 calc R . .
C39 C 0.0854(3) 0.72097(15) 0.1063(2) 0.0432(6) Uani 1 1 d . . .
H39A H 0.1150 0.7724 0.1426 0.065 Uiso 1 1 calc R . .
H39B H -0.0045 0.7222 0.0650 0.065 Uiso 1 1 calc R . .
H39C H 0.1213 0.7094 0.0515 0.065 Uiso 1 1 calc R . .
C40 C 0.2249(2) 0.36188(14) 0.2280(2) 0.0423(6) Uani 1 1 d . . .
H40A H 0.2848 0.3795 0.3064 0.051 Uiso 1 1 calc R . .
C41 C 0.1529(3) 0.29190(15) 0.2439(2) 0.0475(7) Uani 1 1 d . . .
H41A H 0.2100 0.2547 0.2995 0.071 Uiso 1 1 calc R . .
H41B H 0.1089 0.2653 0.1695 0.071 Uiso 1 1 calc R . .
H41C H 0.0938 0.3108 0.2729 0.071 Uiso 1 1 calc R . .
C42 C 0.2983(3) 0.33483(17) 0.1604(4) 0.0735(12) Uani 1 1 d . . .
H42A H 0.3464 0.3793 0.1520 0.110 Uiso 1 1 calc R . .
H42B H 0.2415 0.3161 0.0837 0.110 Uiso 1 1 calc R . .
H42C H 0.3539 0.2918 0.2024 0.110 Uiso 1 1 calc R . .
C43 C 0.54355(16) 0.60853(11) 0.54305(16) 0.0181(4) Uani 1 1 d . . .
H43A H 0.5468 0.6648 0.5653 0.022 Uiso 1 1 calc R . .
H43B H 0.5990 0.6010 0.5040 0.022 Uiso 1 1 calc R . .
C44 C 0.58616(16) 0.55560(11) 0.65251(16) 0.0178(4) Uani 1 1 d . . .
H44A H 0.5178 0.5545 0.6781 0.021 Uiso 1 1 calc R . .
C45 C 0.60475(16) 0.47207(11) 0.62160(16) 0.0181(4) Uani 1 1 d . . .
C46 C 0.72018(18) 0.44284(12) 0.63871(18) 0.0247(4) Uani 1 1 d . . .
H46A H 0.7908 0.4757 0.6714 0.030 Uiso 1 1 calc R . .
C47 C 0.73134(19) 0.36554(13) 0.6078(2) 0.0293(5) Uani 1 1 d . . .
H47A H 0.8097 0.3450 0.6200 0.035 Uiso 1 1 calc R . .
C48 C 0.62754(19) 0.31881(12) 0.55910(19) 0.0266(4) Uani 1 1 d . . .
H48A H 0.6328 0.2656 0.5378 0.032 Uiso 1 1 calc R . .
C49 C 0.51583(18) 0.35198(12) 0.54239(17) 0.0223(4) Uani 1 1 d . . .
H49A H 0.4441 0.3204 0.5074 0.027 Uiso 1 1 calc R . .
C50 C 0.69823(17) 0.59164(12) 0.75108(17) 0.0239(4) Uani 1 1 d . . .
H50A H 0.6748 0.6416 0.7752 0.036 Uiso 1 1 calc R . .
H50B H 0.7629 0.6015 0.7245 0.036 Uiso 1 1 calc R . .
H50C H 0.7289 0.5550 0.8166 0.036 Uiso 1 1 calc R . .


_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 N2 2.3848(15) . ?
Ca1 N5 2.3850(15) . ?
Ca1 N4 2.4339(15) . ?
Ca1 N1 2.4408(15) . ?
Ca1 N3 2.5386(16) . ?
Ca1 N6 2.5460(16) . ?
Ca1 C26 2.8459(18) . ?
Ca1 C1 2.8525(18) . ?
N1 C1 1.346(2) . ?
N1 C6 1.405(2) . ?
N2 C1 1.333(2) . ?
N2 C18 1.455(2) . ?
N3 C24 1.343(2) . ?
N3 C20 1.354(2) . ?
N4 C26 1.347(2) . ?
N4 C31 1.409(2) . ?
N5 C26 1.326(2) . ?
N5 C43 1.453(2) . ?
N6 C49 1.349(2) . ?
N6 C45 1.355(2) . ?
C1 C2 1.556(3) . ?
C2 C3 1.541(3) . ?
C2 C4 1.542(3) . ?
C2 C5 1.547(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.411(3) . ?
C6 C7 1.420(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.528(3) . ?
C8 C9 1.383(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.399(3) . ?
C10 H10A 0.9500 . ?
C11 C15 1.526(3) . ?
C12 C14 1.526(3) . ?
C12 C13 1.528(3) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.530(3) . ?
C15 C17 1.534(3) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.548(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.515(3) . ?
C19 C25 1.536(3) . ?
C19 H19A 1.0000 . ?
C20 C21 1.391(3) . ?
C21 C22 1.386(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.563(3) . ?
C27 C29 1.530(3) . ?
C27 C28 1.543(3) . ?
C27 C30 1.544(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.418(3) . ?
C31 C32 1.419(3) . ?
C32 C33 1.395(3) . ?
C32 C37 1.519(3) . ?
C33 C34 1.377(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.391(3) . ?
C35 H35A 0.9500 . ?
C36 C40 1.522(3) . ?
C37 C38 1.528(3) . ?
C37 C39 1.533(3) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.527(4) . ?
C40 C42 1.536(4) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.552(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.509(3) . ?
C44 C50 1.529(2) . ?
C44 H44A 1.0000 . ?
C45 C46 1.396(3) . ?
C46 C47 1.389(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.382(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.382(3) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
N2 Ca1 N5 122.16(5) . . ?
N2 Ca1 N4 114.05(5) . . ?
N5 Ca1 N4 55.04(5) . . ?
N2 Ca1 N1 55.17(5) . . ?
N5 Ca1 N1 112.91(5) . . ?
N4 Ca1 N1 159.29(5) . . ?
N2 Ca1 N3 73.76(5) . . ?
N5 Ca1 N3 156.22(5) . . ?
N4 Ca1 N3 103.60(5) . . ?
N1 Ca1 N3 90.57(5) . . ?
N2 Ca1 N6 152.83(5) . . ?
N5 Ca1 N6 75.58(5) . . ?
N4 Ca1 N6 92.88(5) . . ?
N1 Ca1 N6 100.30(5) . . ?
N3 Ca1 N6 97.35(5) . . ?
N2 Ca1 C26 126.83(5) . . ?
N5 Ca1 C26 27.61(5) . . ?
N4 Ca1 C26 28.21(5) . . ?
N1 Ca1 C26 140.07(5) . . ?
N3 Ca1 C26 129.31(5) . . ?
N6 Ca1 C26 78.88(5) . . ?
N2 Ca1 C1 27.69(5) . . ?
N5 Ca1 C1 125.65(5) . . ?
N4 Ca1 C1 141.03(5) . . ?
N1 Ca1 C1 28.11(5) . . ?
N3 Ca1 C1 77.04(5) . . ?
N6 Ca1 C1 125.96(5) . . ?
C26 Ca1 C1 144.52(5) . . ?
C1 N1 C6 130.34(15) . . ?
C1 N1 Ca1 93.21(11) . . ?
C6 N1 Ca1 133.66(11) . . ?
C1 N2 C18 128.21(16) . . ?
C1 N2 Ca1 96.07(11) . . ?
C18 N2 Ca1 123.03(11) . . ?
C24 N3 C20 118.03(17) . . ?
C24 N3 Ca1 123.84(13) . . ?
C20 N3 Ca1 117.49(12) . . ?
C26 N4 C31 131.93(16) . . ?
C26 N4 Ca1 93.14(11) . . ?
C31 N4 Ca1 133.95(11) . . ?
C26 N5 C43 127.98(15) . . ?
C26 N5 Ca1 95.92(11) . . ?
C43 N5 Ca1 122.26(11) . . ?
C49 N6 C45 118.18(16) . . ?
C49 N6 Ca1 125.20(13) . . ?
C45 N6 Ca1 115.93(12) . . ?
N2 C1 N1 113.07(15) . . ?
N2 C1 C2 123.01(16) . . ?
N1 C1 C2 123.67(16) . . ?
N2 C1 Ca1 56.24(9) . . ?
N1 C1 Ca1 58.69(9) . . ?
C2 C1 Ca1 162.51(13) . . ?
C3 C2 C4 105.84(16) . . ?
C3 C2 C5 106.17(17) . . ?
C4 C2 C5 111.43(16) . . ?
C3 C2 C1 113.82(15) . . ?
C4 C2 C1 111.46(16) . . ?
C5 C2 C1 108.02(15) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C11 121.29(17) . . ?
N1 C6 C7 119.28(16) . . ?
C11 C6 C7 118.75(17) . . ?
C8 C7 C6 119.43(19) . . ?
C8 C7 C12 120.37(17) . . ?
C6 C7 C12 120.19(16) . . ?
C9 C8 C7 121.32(19) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C10 C9 C8 119.62(19) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 120.97(19) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C6 119.87(18) . . ?
C10 C11 C15 119.64(18) . . ?
C6 C11 C15 120.36(17) . . ?
C14 C12 C7 111.45(17) . . ?
C14 C12 C13 110.48(17) . . ?
C7 C12 C13 113.47(16) . . ?
C14 C12 H12A 107.0 . . ?
C7 C12 H12A 107.0 . . ?
C13 C12 H12A 107.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 113.33(17) . . ?
C11 C15 C17 109.99(16) . . ?
C16 C15 C17 111.9(2) . . ?
C11 C15 H15A 107.1 . . ?
C16 C15 H15A 107.1 . . ?
C17 C15 H15A 107.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 109.40(14) . . ?
N2 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
N2 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C25 114.29(16) . . ?
C20 C19 C18 109.34(15) . . ?
C25 C19 C18 110.59(15) . . ?
C20 C19 H19A 107.4 . . ?
C25 C19 H19A 107.4 . . ?
C18 C19 H19A 107.4 . . ?
N3 C20 C21 120.84(18) . . ?
N3 C20 C19 116.38(16) . . ?
C21 C20 C19 122.74(17) . . ?
C22 C21 C20 120.49(19) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 118.45(19) . . ?
C23 C22 H22A 120.8 . . ?
C21 C22 H22A 120.8 . . ?
C24 C23 C22 118.2(2) . . ?
C24 C23 H23A 120.9 . . ?
C22 C23 H23A 120.9 . . ?
N3 C24 C23 123.90(19) . . ?
N3 C24 H24A 118.0 . . ?
C23 C24 H24A 118.0 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 N4 112.82(15) . . ?
N5 C26 C27 123.38(16) . . ?
N4 C26 C27 123.58(16) . . ?
N5 C26 Ca1 56.47(9) . . ?
N4 C26 Ca1 58.65(9) . . ?
C27 C26 Ca1 161.49(12) . . ?
C29 C27 C28 106.84(17) . . ?
C29 C27 C30 106.24(17) . . ?
C28 C27 C30 110.82(16) . . ?
C29 C27 C26 113.64(16) . . ?
C28 C27 C26 108.27(15) . . ?
C30 C27 C26 110.98(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C36 119.42(17) . . ?
N4 C31 C32 120.91(17) . . ?
C36 C31 C32 118.90(16) . . ?
C33 C32 C31 119.05(19) . . ?
C33 C32 C37 120.40(18) . . ?
C31 C32 C37 120.44(17) . . ?
C34 C33 C32 121.8(2) . . ?
C34 C33 H33A 119.1 . . ?
C32 C33 H33A 119.1 . . ?
C35 C34 C33 119.22(18) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C34 C35 C36 121.8(2) . . ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C35 C36 C31 119.26(18) . . ?
C35 C36 C40 119.50(19) . . ?
C31 C36 C40 121.23(18) . . ?
C32 C37 C38 110.04(17) . . ?
C32 C37 C39 113.99(18) . . ?
C38 C37 C39 110.8(2) . . ?
C32 C37 H37A 107.2 . . ?
C38 C37 H37A 107.2 . . ?
C39 C37 H37A 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 113.1(2) . . ?
C36 C40 C42 110.5(2) . . ?
C41 C40 C42 109.3(2) . . ?
C36 C40 H40A 107.9 . . ?
C41 C40 H40A 107.9 . . ?
C42 C40 H40A 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C44 109.24(14) . . ?
N5 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
N5 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C45 C44 C50 114.42(15) . . ?
C45 C44 C43 109.60(15) . . ?
C50 C44 C43 110.63(15) . . ?
C45 C44 H44A 107.3 . . ?
C50 C44 H44A 107.3 . . ?
C43 C44 H44A 107.3 . . ?
N6 C45 C46 120.92(17) . . ?
N6 C45 C44 116.67(15) . . ?
C46 C45 C44 122.39(17) . . ?
C47 C46 C45 119.73(19) . . ?
C47 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C48 C47 C46 119.43(19) . . ?
C48 C47 H47A 120.3 . . ?
C46 C47 H47A 120.3 . . ?
C47 C48 C49 117.84(19) . . ?
C47 C48 H48A 121.1 . . ?
C49 C48 H48A 121.1 . . ?
N6 C49 C48 123.89(19) . . ?
N6 C49 H49A 118.1 . . ?
C48 C49 H49A 118.1 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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_FO6099
_database_code_depnum_ccdc_archive 'CCDC 1884731'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H68 N8 Sr, C7 H8'
_chemical_formula_sum            'C53 H76 N8 Sr'
_chemical_formula_weight         912.84

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.7474(3)
_cell_length_b                   27.3642(5)
_cell_length_c                   14.5119(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.447(1)
_cell_angle_gamma                90
_cell_volume                     5115.23(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    53430
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53430
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.47
_reflns_number_total             11669
_reflns_number_gt                9605
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+7.0832P] 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         11669
_refine_ls_number_parameters     580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.751905(15) 0.612710(7) 0.287211(14) 0.01762(5) Uani 1 1 d . . .
N1 N 0.55335(14) 0.60391(7) 0.22094(13) 0.0218(4) Uani 1 1 d . . .
N2 N 0.59621(13) 0.62498(7) 0.08604(13) 0.0204(4) Uani 1 1 d . . .
N3 N 0.68580(14) 0.54031(7) 0.39401(13) 0.0228(4) Uani 1 1 d . . .
N4 N 0.89993(14) 0.62525(6) 0.48690(12) 0.0199(4) Uani 1 1 d . . .
N5 N 0.93071(13) 0.57415(6) 0.37372(13) 0.0193(4) Uani 1 1 d . . .
N6 N 0.76679(14) 0.52211(7) 0.20210(13) 0.0220(4) Uani 1 1 d . . .
N7 N 0.85399(15) 0.67777(7) 0.20681(14) 0.0252(4) Uani 1 1 d . . .
N8 N 0.71663(15) 0.71032(7) 0.32316(14) 0.0246(4) Uani 1 1 d . . .
C1 C 0.52694(16) 0.61150(8) 0.12601(15) 0.0199(4) Uani 1 1 d . . .
C2 C 0.55858(16) 0.63549(8) -0.01571(15) 0.0213(4) Uani 1 1 d . . .
C3 C 0.60163(17) 0.61003(8) -0.07770(16) 0.0235(4) Uani 1 1 d . . .
C4 C 0.56485(19) 0.61971(9) -0.17857(17) 0.0297(5) Uani 1 1 d . . .
H4A H 0.5928 0.6020 -0.2199 0.036 Uiso 1 1 calc R . .
C5 C 0.4889(2) 0.65437(9) -0.21976(17) 0.0325(6) Uani 1 1 d . . .
H5A H 0.4644 0.6603 -0.2886 0.039 Uiso 1 1 calc R . .
C6 C 0.44908(19) 0.68028(9) -0.15923(17) 0.0301(5) Uani 1 1 d . . .
H6A H 0.3976 0.7044 -0.1875 0.036 Uiso 1 1 calc R . .
C7 C 0.48208(17) 0.67210(8) -0.05761(16) 0.0244(5) Uani 1 1 d . . .
C8 C 0.67934(18) 0.56941(9) -0.03737(17) 0.0278(5) Uani 1 1 d . . .
H8A H 0.7083 0.5729 0.0358 0.033 Uiso 1 1 calc R . .
C9 C 0.7705(2) 0.57117(11) -0.0754(2) 0.0414(7) Uani 1 1 d . . .
H9A H 0.7992 0.6043 -0.0675 0.062 Uiso 1 1 calc R . .
H9B H 0.7459 0.5621 -0.1452 0.062 Uiso 1 1 calc R . .
H9C H 0.8244 0.5482 -0.0379 0.062 Uiso 1 1 calc R . .
C10 C 0.6248(2) 0.51970(10) -0.0612(2) 0.0394(6) Uani 1 1 d . . .
H10A H 0.5693 0.5182 -0.0335 0.059 Uiso 1 1 calc R . .
H10B H 0.6752 0.4936 -0.0327 0.059 Uiso 1 1 calc R . .
H10C H 0.5951 0.5155 -0.1327 0.059 Uiso 1 1 calc R . .
C11 C 0.43771(18) 0.70436(9) 0.00328(18) 0.0282(5) Uani 1 1 d . . .
H11A H 0.4682 0.6932 0.0731 0.034 Uiso 1 1 calc R . .
C12 C 0.4699(2) 0.75787(9) -0.0001(2) 0.0418(7) Uani 1 1 d . . .
H12A H 0.5457 0.7601 0.0222 0.063 Uiso 1 1 calc R . .
H12B H 0.4443 0.7776 0.0429 0.063 Uiso 1 1 calc R . .
H12C H 0.4401 0.7701 -0.0677 0.063 Uiso 1 1 calc R . .
C13 C 0.3195(2) 0.70011(11) -0.0278(2) 0.0427(7) Uani 1 1 d . . .
H13A H 0.3005 0.6659 -0.0228 0.064 Uiso 1 1 calc R . .
H13B H 0.2872 0.7113 -0.0959 0.064 Uiso 1 1 calc R . .
H13C H 0.2952 0.7204 0.0154 0.064 Uiso 1 1 calc R . .
C14 C 0.47014(17) 0.59016(9) 0.25650(16) 0.0267(5) Uani 1 1 d . . .
H14A H 0.4322 0.5615 0.2193 0.032 Uiso 1 1 calc R . .
H14B H 0.4204 0.6175 0.2465 0.032 Uiso 1 1 calc R . .
C15 C 0.51708(18) 0.57766(9) 0.36631(17) 0.0283(5) Uani 1 1 d . . .
H15A H 0.5576 0.6060 0.4020 0.034 Uiso 1 1 calc R . .
H15B H 0.4601 0.5719 0.3919 0.034 Uiso 1 1 calc R . .
C16 C 0.58603(18) 0.53370(9) 0.38717(16) 0.0247(5) Uani 1 1 d . . .
C17 C 0.5490(2) 0.48755(10) 0.39909(18) 0.0330(6) Uani 1 1 d . . .
H17A H 0.4782 0.4835 0.3925 0.040 Uiso 1 1 calc R . .
C18 C 0.6148(2) 0.44783(9) 0.42038(18) 0.0348(6) Uani 1 1 d . . .
H18A H 0.5899 0.4162 0.4279 0.042 Uiso 1 1 calc R . .
C19 C 0.7178(2) 0.45479(9) 0.43063(17) 0.0303(5) Uani 1 1 d . . .
H19A H 0.7657 0.4284 0.4471 0.036 Uiso 1 1 calc R . .
C20 C 0.74882(18) 0.50138(9) 0.41612(16) 0.0258(5) Uani 1 1 d . . .
H20A H 0.8193 0.5061 0.4222 0.031 Uiso 1 1 calc R . .
C21 C 0.95667(16) 0.59177(8) 0.46338(15) 0.0185(4) Uani 1 1 d . . .
C22 C 0.93739(17) 0.64199(8) 0.58560(15) 0.0209(4) Uani 1 1 d . . .
C23 C 1.03255(18) 0.66777(8) 0.62523(16) 0.0241(5) Uani 1 1 d . . .
C24 C 1.06582(19) 0.68264(8) 0.72368(17) 0.0297(5) Uani 1 1 d . . .
H24A H 1.1293 0.7001 0.7502 0.036 Uiso 1 1 calc R . .
C25 C 1.0088(2) 0.67262(9) 0.78333(17) 0.0320(6) Uani 1 1 d . . .
H25A H 1.0339 0.6821 0.8506 0.038 Uiso 1 1 calc R . .
C26 C 0.9148(2) 0.64863(9) 0.74373(17) 0.0288(5) Uani 1 1 d . . .
H26A H 0.8751 0.6420 0.7844 0.035 Uiso 1 1 calc R . .
C27 C 0.87674(18) 0.63389(8) 0.64554(16) 0.0230(5) Uani 1 1 d . . .
C28 C 1.09415(18) 0.68360(8) 0.56085(17) 0.0275(5) Uani 1 1 d . . .
H28A H 1.0730 0.6622 0.5012 0.033 Uiso 1 1 calc R . .
C29 C 1.0647(2) 0.73614(9) 0.5271(2) 0.0383(6) Uani 1 1 d . . .
H29A H 1.1015 0.7462 0.4832 0.057 Uiso 1 1 calc R . .
H29B H 1.0842 0.7578 0.5845 0.057 Uiso 1 1 calc R . .
H29C H 0.9897 0.7382 0.4919 0.057 Uiso 1 1 calc R . .
C30 C 1.2117(2) 0.67934(10) 0.6111(2) 0.0386(6) Uani 1 1 d . . .
H30A H 1.2456 0.6857 0.5631 0.058 Uiso 1 1 calc R . .
H30B H 1.2294 0.6463 0.6379 0.058 Uiso 1 1 calc R . .
H30C H 1.2356 0.7032 0.6647 0.058 Uiso 1 1 calc R . .
C31 C 0.77332(17) 0.60777(8) 0.60488(16) 0.0240(5) Uani 1 1 d . . .
H31A H 0.7533 0.6066 0.5317 0.029 Uiso 1 1 calc R . .
C32 C 0.6868(2) 0.63472(10) 0.62815(19) 0.0337(6) Uani 1 1 d . . .
H32A H 0.6812 0.6682 0.6029 0.051 Uiso 1 1 calc R . .
H32B H 0.7032 0.6355 0.6995 0.051 Uiso 1 1 calc R . .
H32C H 0.6207 0.6177 0.5969 0.051 Uiso 1 1 calc R . .
C33 C 0.7831(2) 0.55496(9) 0.64201(18) 0.0318(5) Uani 1 1 d . . .
H33A H 0.8347 0.5377 0.6216 0.048 Uiso 1 1 calc R . .
H33B H 0.7158 0.5385 0.6143 0.048 Uiso 1 1 calc R . .
H33C H 0.8052 0.5549 0.7139 0.048 Uiso 1 1 calc R . .
C34 C 0.99811(16) 0.53703(8) 0.35649(16) 0.0216(4) Uani 1 1 d . . .
H34A H 1.0008 0.5082 0.3985 0.026 Uiso 1 1 calc R . .
H34B H 1.0694 0.5501 0.3734 0.026 Uiso 1 1 calc R . .
C35 C 0.95569(17) 0.52204(8) 0.24778(16) 0.0233(5) Uani 1 1 d . . .
H35A H 0.9465 0.5517 0.2065 0.028 Uiso 1 1 calc R . .
H35B H 1.0072 0.5008 0.2338 0.028 Uiso 1 1 calc R . .
C36 C 0.85410(17) 0.49538(8) 0.21987(15) 0.0209(4) Uani 1 1 d . . .
C37 C 0.85121(19) 0.44449(8) 0.21492(17) 0.0273(5) Uani 1 1 d . . .
H37A H 0.9137 0.4264 0.2291 0.033 Uiso 1 1 calc R . .
C38 C 0.75679(19) 0.42050(9) 0.18925(17) 0.0290(5) Uani 1 1 d . . .
H38A H 0.7537 0.3859 0.1852 0.035 Uiso 1 1 calc R . .
C39 C 0.66715(18) 0.44772(9) 0.16959(16) 0.0272(5) Uani 1 1 d . . .
H39A H 0.6012 0.4323 0.1514 0.033 Uiso 1 1 calc R . .
C40 C 0.67605(18) 0.49801(8) 0.17716(16) 0.0251(5) Uani 1 1 d . . .
H40A H 0.6144 0.5166 0.1639 0.030 Uiso 1 1 calc R . .
C41 C 0.8489(2) 0.66280(9) 0.10802(17) 0.0315(5) Uani 1 1 d . . .
H41A H 0.8862 0.6866 0.0823 0.047 Uiso 1 1 calc R . .
H41B H 0.7762 0.6613 0.0643 0.047 Uiso 1 1 calc R . .
H41C H 0.8810 0.6305 0.1115 0.047 Uiso 1 1 calc R . .
C42 C 0.96362(19) 0.68118(9) 0.27035(18) 0.0327(6) Uani 1 1 d . . .
H42A H 0.9973 0.7074 0.2467 0.049 Uiso 1 1 calc R . .
H42B H 0.9985 0.6501 0.2688 0.049 Uiso 1 1 calc R . .
H42C H 0.9682 0.6883 0.3379 0.049 Uiso 1 1 calc R . .
C43 C 0.8015(2) 0.72560(9) 0.19901(18) 0.0304(5) Uani 1 1 d . . .
H43A H 0.7324 0.7237 0.1466 0.036 Uiso 1 1 calc R . .
H43B H 0.8424 0.7506 0.1792 0.036 Uiso 1 1 calc R . .
C44 C 0.7881(2) 0.74164(9) 0.29366(18) 0.0309(5) Uani 1 1 d . . .
H44A H 0.8569 0.7416 0.3470 0.037 Uiso 1 1 calc R . .
H44B H 0.7616 0.7756 0.2857 0.037 Uiso 1 1 calc R . .
C45 C 0.6089(2) 0.72158(10) 0.2615(2) 0.0372(6) Uani 1 1 d . . .
H45A H 0.5948 0.7562 0.2685 0.056 Uiso 1 1 calc R . .
H45B H 0.5613 0.7015 0.2824 0.056 Uiso 1 1 calc R . .
H45C H 0.5988 0.7145 0.1926 0.056 Uiso 1 1 calc R . .
C46 C 0.7288(2) 0.72045(9) 0.42608(18) 0.0345(6) Uani 1 1 d . . .
H46A H 0.7150 0.7551 0.4333 0.052 Uiso 1 1 calc R . .
H46B H 0.7999 0.7126 0.4686 0.052 Uiso 1 1 calc R . .
H46C H 0.6797 0.7004 0.4450 0.052 Uiso 1 1 calc R . .
C1T C 0.1893(3) 0.56624(17) 0.2118(4) 0.0830(15) Uani 1 1 d . . .
H1TA H 0.1783 0.5321 0.2018 0.100 Uiso 1 1 calc R . .
C2T C 0.2306(3) 0.5842(2) 0.3045(4) 0.0885(16) Uani 1 1 d . . .
H2TA H 0.2501 0.5621 0.3584 0.106 Uiso 1 1 calc R . .
C3T C 0.2454(3) 0.6349(2) 0.3231(4) 0.0984(17) Uani 1 1 d . . .
H3TA H 0.2701 0.6474 0.3883 0.118 Uiso 1 1 calc R . .
C4T C 0.2230(4) 0.6648(2) 0.2445(5) 0.1127(19) Uani 1 1 d . . .
H4TA H 0.2364 0.6988 0.2544 0.135 Uiso 1 1 calc R . .
C5T C 0.1806(4) 0.64672(16) 0.1491(4) 0.0907(17) Uani 1 1 d . . .
H5TA H 0.1634 0.6686 0.0949 0.109 Uiso 1 1 calc R . .
C6T C 0.1633(3) 0.59714(18) 0.1324(3) 0.0787(13) Uani 1 1 d . . .
C7T C 0.1163(4) 0.5771(2) 0.0340(4) 0.120(2) Uani 1 1 d . . .
H7TA H 0.0742 0.5485 0.0363 0.180 Uiso 1 1 calc R . .
H7TB H 0.1710 0.5673 0.0089 0.180 Uiso 1 1 calc R . .
H7TC H 0.0721 0.6019 -0.0094 0.180 Uiso 1 1 calc R . .
H1 H 0.4522(17) 0.6059(8) 0.0821(16) 0.015(5) Uiso 1 1 d . . .
H21 H 1.0186(18) 0.5798(8) 0.5157(17) 0.019(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
Sr1 N5 2.5643(17) . ?
Sr1 N1 2.5690(18) . ?
Sr1 N7 2.7649(19) . ?
Sr1 N8 2.7961(19) . ?
Sr1 N6 2.8090(18) . ?
Sr1 N3 2.8527(18) . ?
Sr1 N4 2.9217(17) . ?
Sr1 N2 2.9751(18) . ?
Sr1 C21 3.124(2) . ?
Sr1 C1 3.160(2) . ?
N1 C1 1.313(3) . ?
N1 C14 1.459(3) . ?
N2 C1 1.329(3) . ?
N2 C2 1.413(3) . ?
N3 C20 1.339(3) . ?
N3 C16 1.352(3) . ?
N4 C21 1.323(3) . ?
N4 C22 1.418(3) . ?
N5 C21 1.315(3) . ?
N5 C34 1.454(3) . ?
N6 C40 1.344(3) . ?
N6 C36 1.351(3) . ?
N7 C41 1.469(3) . ?
N7 C42 1.470(3) . ?
N7 C43 1.479(3) . ?
N8 C46 1.470(3) . ?
N8 C45 1.471(3) . ?
N8 C44 1.476(3) . ?
C1 H1 1.01(2) . ?
C2 C3 1.420(3) . ?
C2 C7 1.426(3) . ?
C3 C4 1.397(3) . ?
C3 C8 1.511(3) . ?
C4 C5 1.382(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.401(3) . ?
C6 H6A 0.9500 . ?
C7 C11 1.519(3) . ?
C8 C10 1.533(3) . ?
C8 C9 1.536(3) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.531(3) . ?
C11 C12 1.535(3) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.534(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.496(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.395(3) . ?
C17 C18 1.378(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 H21 0.98(2) . ?
C22 C27 1.417(3) . ?
C22 C23 1.419(3) . ?
C23 C24 1.400(3) . ?
C23 C28 1.527(3) . ?
C24 C25 1.383(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.395(3) . ?
C26 H26A 0.9500 . ?
C27 C31 1.515(3) . ?
C28 C29 1.527(3) . ?
C28 C30 1.528(3) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.532(3) . ?
C31 C32 1.534(3) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.534(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.501(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.394(3) . ?
C37 C38 1.384(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.382(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.383(3) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.513(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C1T C2T 1.356(7) . ?
C1T C6T 1.372(5) . ?
C1T H1TA 0.9500 . ?
C2T C3T 1.415(7) . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.350(7) . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.392(7) . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.384(6) . ?
C5T H5TA 0.9500 . ?
C6T C7T 1.454(7) . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 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
N5 Sr1 N1 148.88(6) . . ?
N5 Sr1 N7 86.02(6) . . ?
N1 Sr1 N7 122.14(6) . . ?
N5 Sr1 N8 120.05(6) . . ?
N1 Sr1 N8 85.90(6) . . ?
N7 Sr1 N8 67.06(6) . . ?
N5 Sr1 N6 69.36(5) . . ?
N1 Sr1 N6 89.07(6) . . ?
N7 Sr1 N6 104.90(6) . . ?
N8 Sr1 N6 165.73(5) . . ?
N5 Sr1 N3 83.17(5) . . ?
N1 Sr1 N3 68.89(5) . . ?
N7 Sr1 N3 168.97(5) . . ?
N8 Sr1 N3 116.95(6) . . ?
N6 Sr1 N3 73.25(5) . . ?
N5 Sr1 N4 49.19(5) . . ?
N1 Sr1 N4 131.54(5) . . ?
N7 Sr1 N4 93.59(5) . . ?
N8 Sr1 N4 78.98(5) . . ?
N6 Sr1 N4 114.04(5) . . ?
N3 Sr1 N4 77.67(5) . . ?
N5 Sr1 N2 139.89(5) . . ?
N1 Sr1 N2 48.48(5) . . ?
N7 Sr1 N2 79.07(5) . . ?
N8 Sr1 N2 87.89(5) . . ?
N6 Sr1 N2 78.82(5) . . ?
N3 Sr1 N2 110.79(5) . . ?
N4 Sr1 N2 166.67(5) . . ?
N5 Sr1 C21 24.26(5) . . ?
N1 Sr1 C21 145.58(5) . . ?
N7 Sr1 C21 91.05(5) . . ?
N8 Sr1 C21 100.83(5) . . ?
N6 Sr1 C21 90.85(5) . . ?
N3 Sr1 C21 78.17(5) . . ?
N4 Sr1 C21 24.99(5) . . ?
N2 Sr1 C21 163.22(5) . . ?
N5 Sr1 C1 151.77(5) . . ?
N1 Sr1 C1 23.75(5) . . ?
N7 Sr1 C1 101.78(6) . . ?
N8 Sr1 C1 87.68(5) . . ?
N6 Sr1 C1 82.42(5) . . ?
N3 Sr1 C1 88.84(5) . . ?
N4 Sr1 C1 153.90(5) . . ?
N2 Sr1 C1 24.78(5) . . ?
C21 Sr1 C1 166.66(6) . . ?
C1 N1 C14 116.64(18) . . ?
C1 N1 Sr1 104.25(13) . . ?
C14 N1 Sr1 138.90(14) . . ?
C1 N2 C2 117.14(18) . . ?
C1 N2 Sr1 85.41(12) . . ?
C2 N2 Sr1 157.46(13) . . ?
C20 N3 C16 117.8(2) . . ?
C20 N3 Sr1 112.36(14) . . ?
C16 N3 Sr1 124.08(14) . . ?
C21 N4 C22 116.44(18) . . ?
C21 N4 Sr1 86.09(12) . . ?
C22 N4 Sr1 157.09(14) . . ?
C21 N5 C34 117.22(18) . . ?
C21 N5 Sr1 102.47(13) . . ?
C34 N5 Sr1 139.70(13) . . ?
C40 N6 C36 117.70(19) . . ?
C40 N6 Sr1 110.37(14) . . ?
C36 N6 Sr1 126.16(14) . . ?
C41 N7 C42 108.58(19) . . ?
C41 N7 C43 108.45(18) . . ?
C42 N7 C43 110.95(19) . . ?
C41 N7 Sr1 111.97(14) . . ?
C42 N7 Sr1 109.66(13) . . ?
C43 N7 Sr1 107.23(14) . . ?
C46 N8 C45 108.16(19) . . ?
C46 N8 C44 109.52(19) . . ?
C45 N8 C44 109.46(19) . . ?
C46 N8 Sr1 113.83(14) . . ?
C45 N8 Sr1 106.86(14) . . ?
C44 N8 Sr1 108.91(13) . . ?
N1 C1 N2 121.64(19) . . ?
N1 C1 Sr1 52.01(11) . . ?
N2 C1 Sr1 69.81(11) . . ?
N1 C1 H1 118.9(12) . . ?
N2 C1 H1 119.4(12) . . ?
Sr1 C1 H1 169.1(12) . . ?
N2 C2 C3 118.7(2) . . ?
N2 C2 C7 122.3(2) . . ?
C3 C2 C7 118.9(2) . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 C8 119.6(2) . . ?
C2 C3 C8 120.69(19) . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C7 122.2(2) . . ?
C5 C6 H6A 118.9 . . ?
C7 C6 H6A 118.9 . . ?
C6 C7 C2 118.7(2) . . ?
C6 C7 C11 118.1(2) . . ?
C2 C7 C11 123.1(2) . . ?
C3 C8 C10 110.0(2) . . ?
C3 C8 C9 113.1(2) . . ?
C10 C8 C9 110.0(2) . . ?
C3 C8 H8A 107.8 . . ?
C10 C8 H8A 107.8 . . ?
C9 C8 H8A 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 C13 112.6(2) . . ?
C7 C11 C12 110.9(2) . . ?
C13 C11 C12 110.5(2) . . ?
C7 C11 H11A 107.5 . . ?
C13 C11 H11A 107.5 . . ?
C12 C11 H11A 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 109.12(18) . . ?
N1 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N1 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C14 113.36(19) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N3 C16 C17 121.1(2) . . ?
N3 C16 C15 117.5(2) . . ?
C17 C16 C15 121.3(2) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 118.8(2) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
C20 C19 C18 117.9(2) . . ?
C20 C19 H19A 121.0 . . ?
C18 C19 H19A 121.0 . . ?
N3 C20 C19 124.2(2) . . ?
N3 C20 H20A 117.9 . . ?
C19 C20 H20A 117.9 . . ?
N5 C21 N4 121.92(19) . . ?
N5 C21 Sr1 53.27(11) . . ?
N4 C21 Sr1 68.91(11) . . ?
N5 C21 H21 120.5(13) . . ?
N4 C21 H21 117.6(13) . . ?
Sr1 C21 H21 171.0(14) . . ?
C27 C22 N4 119.04(19) . . ?
C27 C22 C23 119.1(2) . . ?
N4 C22 C23 121.9(2) . . ?
C24 C23 C22 119.0(2) . . ?
C24 C23 C28 119.3(2) . . ?
C22 C23 C28 121.53(19) . . ?
C25 C24 C23 121.8(2) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
C25 C26 C27 121.6(2) . . ?
C25 C26 H26A 119.2 . . ?
C27 C26 H26A 119.2 . . ?
C26 C27 C22 119.4(2) . . ?
C26 C27 C31 120.0(2) . . ?
C22 C27 C31 120.55(19) . . ?
C23 C28 C29 108.8(2) . . ?
C23 C28 C30 114.00(19) . . ?
C29 C28 C30 110.0(2) . . ?
C23 C28 H28A 107.9 . . ?
C29 C28 H28A 107.9 . . ?
C30 C28 H28A 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 110.65(19) . . ?
C27 C31 C32 112.46(19) . . ?
C33 C31 C32 110.85(19) . . ?
C27 C31 H31A 107.6 . . ?
C33 C31 H31A 107.6 . . ?
C32 C31 H31A 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 C35 109.12(17) . . ?
N5 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
N5 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C34 113.02(18) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N6 C36 C37 121.6(2) . . ?
N6 C36 C35 117.99(19) . . ?
C37 C36 C35 120.4(2) . . ?
C38 C37 C36 119.6(2) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C39 C38 C37 119.0(2) . . ?
C39 C38 H38A 120.5 . . ?
C37 C38 H38A 120.5 . . ?
C38 C39 C40 118.2(2) . . ?
C38 C39 H39A 120.9 . . ?
C40 C39 H39A 120.9 . . ?
N6 C40 C39 123.9(2) . . ?
N6 C40 H40A 118.1 . . ?
C39 C40 H40A 118.0 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N7 C42 H42A 109.5 . . ?
N7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 C44 113.45(19) . . ?
N7 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
N7 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
N8 C44 C43 113.55(19) . . ?
N8 C44 H44A 108.9 . . ?
C43 C44 H44A 108.9 . . ?
N8 C44 H44B 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
N8 C45 H45A 109.5 . . ?
N8 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N8 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N8 C46 H46A 109.5 . . ?
N8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C2T C1T C6T 120.4(5) . . ?
C2T C1T H1TA 119.8 . . ?
C6T C1T H1TA 119.8 . . ?
C1T C2T C3T 121.8(4) . . ?
C1T C2T H2TA 119.1 . . ?
C3T C2T H2TA 119.1 . . ?
C4T C3T C2T 117.3(6) . . ?
C4T C3T H3TA 121.4 . . ?
C2T C3T H3TA 121.4 . . ?
C3T C4T C5T 121.2(6) . . ?
C3T C4T H4TA 119.4 . . ?
C5T C4T H4TA 119.4 . . ?
C6T C5T C4T 120.6(4) . . ?
C6T C5T H5TA 119.7 . . ?
C4T C5T H5TA 119.7 . . ?
C1T C6T C5T 118.6(5) . . ?
C1T C6T C7T 119.2(5) . . ?
C5T C6T C7T 122.2(4) . . ?
C6T C7T H7TA 109.5 . . ?
C6T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C6T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.062
