# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_2-ybcnn
_database_code_depnum_ccdc_archive 'CCDC 1971380'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-05-12 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         'C38 H50 N4 Yb'
_chemical_formula_sum            'C38 H50 N4 Yb'
_chemical_formula_weight         735.86

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.9354(4)
_cell_length_b                   10.2031(5)
_cell_length_c                   19.6163(8)
_cell_angle_alpha                97.942(4)
_cell_angle_beta                 99.558(4)
_cell_angle_gamma                99.523(4)
_cell_volume                     1713.85(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      3.4030
_cell_measurement_theta_max      28.9880

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.759
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.36.32. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36918
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10025
_reflns_number_gt                8365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis Pro 1.171.36.32'
_computing_cell_refinement       'CrysAlis Pro 1.171.36.32'
_computing_data_reduction        'CrysAlis Pro 1.171.36.32'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         10025
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.77965(2) 0.56497(2) 0.76377(2) 0.01412(5) Uani 1 1 d . . . . .
N1 N 0.6153(3) 0.6338(3) 0.86218(16) 0.0156(6) Uani 1 1 d . . . . .
N2 N 0.7028(4) 0.3948(3) 0.64300(17) 0.0198(7) Uani 1 1 d . . . . .
C1 C 0.5620(4) 0.4890(4) 0.85006(19) 0.0142(7) Uani 1 1 d . . . . .
C2 C 0.5674(4) 0.4144(4) 0.9049(2) 0.0179(8) Uani 1 1 d . . . . .
H2A H 0.600984 0.460501 0.951856 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5252(4) 0.2756(4) 0.8924(2) 0.0190(8) Uani 1 1 d . . . . .
H3A H 0.527987 0.227239 0.930479 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4784(4) 0.2066(4) 0.8234(2) 0.0172(8) Uani 1 1 d . . . . .
C5 C 0.4681(4) 0.2795(4) 0.7687(2) 0.0144(7) Uani 1 1 d . . . . .
H5A H 0.437012 0.231107 0.722107 0.017 Uiso 1 1 calc R U . . .
C6 C 0.5016(4) 0.4232(4) 0.77872(19) 0.0149(7) Uani 1 1 d . . . . .
C7 C 0.4847(4) 0.4960(4) 0.7210(2) 0.0156(8) Uani 1 1 d . . . . .
H7A H 0.438(5) 0.570(4) 0.728(2) 0.019 Uiso 1 1 d . U . . .
C8 C 0.4334(4) 0.4193(4) 0.64835(19) 0.0168(8) Uani 1 1 d . . . . .
C9 C 0.2792(4) 0.3971(4) 0.6125(2) 0.0209(8) Uani 1 1 d . . . . .
H9A H 0.207322 0.437806 0.634495 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2268(5) 0.3184(4) 0.5463(2) 0.0228(9) Uani 1 1 d . . . . .
C11 C 0.3298(5) 0.2578(4) 0.5138(2) 0.0232(9) Uani 1 1 d . . . . .
H11A H 0.295175 0.200778 0.469474 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4847(5) 0.2808(4) 0.5467(2) 0.0232(9) Uani 1 1 d . . . . .
H12A H 0.555920 0.240265 0.524040 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5368(4) 0.3628(4) 0.6124(2) 0.0182(8) Uani 1 1 d . . . . .
C14 C 0.7269(5) 0.6880(4) 0.9287(2) 0.0222(9) Uani 1 1 d . . . . .
H14A H 0.673281 0.682948 0.968253 0.033 Uiso 1 1 calc R U . . .
H14B H 0.772760 0.782153 0.928794 0.033 Uiso 1 1 calc R U . . .
H14C H 0.808703 0.634673 0.933153 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4829(4) 0.7053(4) 0.8631(2) 0.0211(8) Uani 1 1 d . . . . .
H15A H 0.437003 0.690391 0.904130 0.032 Uiso 1 1 calc R U . . .
H15B H 0.404806 0.670435 0.820272 0.032 Uiso 1 1 calc R U . . .
H15C H 0.519712 0.802132 0.865626 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4318(5) 0.0544(4) 0.8084(2) 0.0261(9) Uani 1 1 d . . . . .
H16A H 0.447335 0.019178 0.852575 0.039 Uiso 1 1 calc R U . . .
H16B H 0.495319 0.016981 0.777432 0.039 Uiso 1 1 calc R U . . .
H16C H 0.322501 0.028459 0.785619 0.039 Uiso 1 1 calc R U . . .
C17 C 0.0587(5) 0.2970(5) 0.5108(2) 0.0335(11) Uani 1 1 d . . . . .
H17A H 0.044848 0.247382 0.463021 0.050 Uiso 1 1 calc R U . . .
H17B H 0.028302 0.384604 0.509057 0.050 Uiso 1 1 calc R U . . .
H17C H -0.005804 0.245073 0.537427 0.050 Uiso 1 1 calc R U . . .
C18 C 0.7682(5) 0.2727(5) 0.6516(2) 0.0281(10) Uani 1 1 d . . . . .
H18A H 0.751317 0.214126 0.605916 0.042 Uiso 1 1 calc R U . . .
H18B H 0.717219 0.224176 0.683831 0.042 Uiso 1 1 calc R U . . .
H18C H 0.879413 0.299004 0.670731 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7857(5) 0.4702(5) 0.5961(2) 0.0285(10) Uani 1 1 d . . . . .
H19A H 0.779896 0.410276 0.551808 0.043 Uiso 1 1 calc R U . . .
H19B H 0.894278 0.502771 0.618971 0.043 Uiso 1 1 calc R U . . .
H19C H 0.737419 0.547069 0.586835 0.043 Uiso 1 1 calc R U . . .
N3 N 0.9977(4) 0.4231(3) 0.81301(17) 0.0183(7) Uani 1 1 d . . . . .
N4 N 0.8200(4) 0.8191(3) 0.74093(18) 0.0206(7) Uani 1 1 d . . . . .
C20 C 1.0580(4) 0.5547(4) 0.8563(2) 0.0156(8) Uani 1 1 d . . . . .
C21 C 1.0925(5) 0.5735(4) 0.9291(2) 0.0215(9) Uani 1 1 d . . . . .
H21A H 1.080057 0.497156 0.951871 0.026 Uiso 1 1 calc R U . . .
C22 C 1.1443(5) 0.7004(5) 0.9692(2) 0.0261(10) Uani 1 1 d . . . . .
H22A H 1.167473 0.710345 1.018892 0.031 Uiso 1 1 calc R U . . .
C23 C 1.1627(5) 0.8142(5) 0.9367(2) 0.0235(9) Uani 1 1 d . . . . .
C24 C 1.1340(4) 0.7955(4) 0.8637(2) 0.0174(8) Uani 1 1 d . . . . .
H24A H 1.149065 0.873034 0.841989 0.021 Uiso 1 1 calc R U . . .
C25 C 1.0839(4) 0.6684(4) 0.8200(2) 0.0165(8) Uani 1 1 d . . . . .
C26 C 1.0558(4) 0.6501(4) 0.7443(2) 0.0156(7) Uani 1 1 d . . . . .
H26A H 1.089(5) 0.577(4) 0.720(2) 0.019 Uiso 1 1 d . U . . .
C27 C 1.0650(4) 0.7683(4) 0.70825(19) 0.0166(8) Uani 1 1 d . . . . .
C28 C 1.1820(4) 0.7982(4) 0.66916(19) 0.0185(8) Uani 1 1 d . . . . .
H28A H 1.252803 0.738930 0.665300 0.022 Uiso 1 1 calc R U . . .
C29 C 1.1981(5) 0.9107(4) 0.6360(2) 0.0213(9) Uani 1 1 d . . . . .
C30 C 1.0961(5) 0.9981(4) 0.6421(2) 0.0257(9) Uani 1 1 d . . . . .
H30A H 1.108341 1.077584 0.621787 0.031 Uiso 1 1 calc R U . . .
C31 C 0.9758(5) 0.9697(4) 0.6778(2) 0.0237(9) Uani 1 1 d . . . . .
H31A H 0.905626 1.029787 0.681181 0.028 Uiso 1 1 calc R U . . .
C32 C 0.9563(5) 0.8535(4) 0.7089(2) 0.0185(8) Uani 1 1 d . . . . .
C33 C 1.1242(4) 0.3648(4) 0.7882(2) 0.0213(8) Uani 1 1 d . . . . .
H33A H 1.193204 0.345411 0.828331 0.032 Uiso 1 1 calc R U . . .
H33B H 1.182699 0.429219 0.765071 0.032 Uiso 1 1 calc R U . . .
H33C H 1.080260 0.281058 0.754901 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9115(5) 0.3240(4) 0.8474(2) 0.0261(9) Uani 1 1 d . . . . .
H34A H 0.983108 0.299353 0.884895 0.039 Uiso 1 1 calc R U . . .
H34B H 0.861864 0.243314 0.812852 0.039 Uiso 1 1 calc R U . . .
H34C H 0.832406 0.363609 0.867477 0.039 Uiso 1 1 calc R U . . .
C35 C 1.2188(5) 0.9539(5) 0.9796(2) 0.0333(11) Uani 1 1 d . . . . .
H35A H 1.147345 0.972106 1.010996 0.050 Uiso 1 1 calc R U . . .
H35B H 1.223346 1.020574 0.948147 0.050 Uiso 1 1 calc R U . . .
H35C H 1.322132 0.959489 1.007423 0.050 Uiso 1 1 calc R U . . .
C36 C 1.3268(5) 0.9374(5) 0.5949(2) 0.0299(10) Uani 1 1 d . . . . .
H36A H 1.281860 0.942076 0.546430 0.045 Uiso 1 1 calc R U . . .
H36B H 1.385267 0.864232 0.595255 0.045 Uiso 1 1 calc R U . . .
H36C H 1.396101 1.023155 0.616617 0.045 Uiso 1 1 calc R U . . .
C37 C 0.8202(5) 0.9197(4) 0.8022(2) 0.0276(10) Uani 1 1 d . . . . .
H37A H 0.815361 1.007196 0.787646 0.041 Uiso 1 1 calc R U . . .
H37B H 0.915158 0.927571 0.836951 0.041 Uiso 1 1 calc R U . . .
H37C H 0.730255 0.891383 0.823033 0.041 Uiso 1 1 calc R U . . .
C38 C 0.6762(5) 0.8117(4) 0.6891(2) 0.0253(9) Uani 1 1 d . . . . .
H38A H 0.675204 0.899675 0.674530 0.038 Uiso 1 1 calc R U . . .
H38B H 0.586173 0.786976 0.710504 0.038 Uiso 1 1 calc R U . . .
H38C H 0.672131 0.743511 0.648080 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 C7 2.576(4) . ?
Yb1 C26 2.585(4) . ?
Yb1 N2 2.651(3) . ?
Yb1 N4 2.669(3) . ?
Yb1 N1 2.699(3) . ?
Yb1 C25 2.730(4) . ?
Yb1 C6 2.742(4) . ?
Yb1 N3 2.742(3) . ?
Yb1 C20 2.852(3) . ?
Yb1 C1 2.864(4) . ?
N1 C1 1.448(5) . ?
N1 C14 1.480(5) . ?
N1 C15 1.491(5) . ?
N2 C13 1.468(5) . ?
N2 C18 1.479(5) . ?
N2 C19 1.489(5) . ?
C1 C2 1.400(5) . ?
C1 C6 1.439(5) . ?
C2 C3 1.380(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(5) . ?
C4 C16 1.513(5) . ?
C5 C6 1.427(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.439(5) . ?
C7 C8 1.486(5) . ?
C7 H7A 0.93(4) . ?
C8 C13 1.401(6) . ?
C8 C9 1.405(5) . ?
C9 C10 1.391(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(6) . ?
C10 C17 1.513(6) . ?
C11 C12 1.393(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.398(5) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N3 C20 1.452(5) . ?
N3 C34 1.474(5) . ?
N3 C33 1.481(5) . ?
N4 C37 1.468(5) . ?
N4 C32 1.475(5) . ?
N4 C38 1.484(5) . ?
C20 C21 1.389(5) . ?
C20 C25 1.449(5) . ?
C21 C22 1.381(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.400(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(5) . ?
C23 C35 1.510(6) . ?
C24 C25 1.410(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.445(5) . ?
C26 C27 1.478(5) . ?
C26 H26A 0.94(4) . ?
C27 C32 1.407(5) . ?
C27 C28 1.414(5) . ?
C28 C29 1.395(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.383(6) . ?
C29 C36 1.519(6) . ?
C30 C31 1.391(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.406(5) . ?
C31 H31A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C7 Yb1 C26 152.13(12) . . ?
C7 Yb1 N2 67.44(11) . . ?
C26 Yb1 N2 93.10(11) . . ?
C7 Yb1 N4 99.33(11) . . ?
C26 Yb1 N4 67.87(11) . . ?
N2 Yb1 N4 110.34(10) . . ?
C7 Yb1 N1 66.25(11) . . ?
C26 Yb1 N1 134.67(11) . . ?
N2 Yb1 N1 132.03(10) . . ?
N4 Yb1 N1 88.87(10) . . ?
C7 Yb1 C25 172.10(12) . . ?
C26 Yb1 C25 31.39(11) . . ?
N2 Yb1 C25 119.89(11) . . ?
N4 Yb1 C25 75.70(11) . . ?
N1 Yb1 C25 107.14(10) . . ?
C7 Yb1 C6 31.20(11) . . ?
C26 Yb1 C6 168.21(12) . . ?
N2 Yb1 C6 79.72(11) . . ?
N4 Yb1 C6 123.34(11) . . ?
N1 Yb1 C6 53.89(10) . . ?
C25 Yb1 C6 148.33(11) . . ?
C7 Yb1 N3 131.83(11) . . ?
C26 Yb1 N3 64.73(11) . . ?
N2 Yb1 N3 90.65(10) . . ?
N4 Yb1 N3 128.79(10) . . ?
N1 Yb1 N3 111.29(9) . . ?
C25 Yb1 N3 53.71(11) . . ?
C6 Yb1 N3 105.71(10) . . ?
C7 Yb1 C20 151.53(12) . . ?
C26 Yb1 C20 54.99(11) . . ?
N2 Yb1 C20 117.90(11) . . ?
N4 Yb1 C20 103.91(10) . . ?
N1 Yb1 C20 97.76(10) . . ?
C25 Yb1 C20 30.00(11) . . ?
C6 Yb1 C20 120.33(11) . . ?
N3 Yb1 C20 30.02(10) . . ?
C7 Yb1 C1 55.03(11) . . ?
C26 Yb1 C1 152.74(11) . . ?
N2 Yb1 C1 108.39(10) . . ?
N4 Yb1 C1 117.15(11) . . ?
N1 Yb1 C1 29.98(10) . . ?
C25 Yb1 C1 121.49(11) . . ?
C6 Yb1 C1 29.64(10) . . ?
N3 Yb1 C1 97.62(10) . . ?
C20 Yb1 C1 99.10(10) . . ?
C1 N1 C14 114.5(3) . . ?
C1 N1 C15 110.9(3) . . ?
C14 N1 C15 107.0(3) . . ?
C1 N1 Yb1 81.3(2) . . ?
C14 N1 Yb1 107.3(2) . . ?
C15 N1 Yb1 133.9(2) . . ?
C13 N2 C18 112.5(3) . . ?
C13 N2 C19 108.7(3) . . ?
C18 N2 C19 108.8(3) . . ?
C13 N2 Yb1 114.9(2) . . ?
C18 N2 Yb1 108.9(2) . . ?
C19 N2 Yb1 102.5(2) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 N1 122.2(3) . . ?
C6 C1 N1 117.3(3) . . ?
C2 C1 Yb1 132.4(3) . . ?
C6 C1 Yb1 70.5(2) . . ?
N1 C1 Yb1 68.68(19) . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 C16 120.1(4) . . ?
C3 C4 C16 120.6(4) . . ?
C4 C5 C6 123.5(4) . . ?
C4 C5 H5A 118.2 . . ?
C6 C5 H5A 118.2 . . ?
C5 C6 C1 115.0(3) . . ?
C5 C6 C7 122.1(3) . . ?
C1 C6 C7 122.8(3) . . ?
C5 C6 Yb1 122.3(3) . . ?
C1 C6 Yb1 79.9(2) . . ?
C7 C6 Yb1 68.0(2) . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 Yb1 80.8(2) . . ?
C8 C7 Yb1 115.4(3) . . ?
C6 C7 H7A 115(3) . . ?
C8 C7 H7A 112(3) . . ?
Yb1 C7 H7A 110(3) . . ?
C13 C8 C9 116.4(4) . . ?
C13 C8 C7 121.3(3) . . ?
C9 C8 C7 122.3(4) . . ?
C10 C9 C8 123.2(4) . . ?
C10 C9 H9A 118.4 . . ?
C8 C9 H9A 118.4 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 C17 120.3(4) . . ?
C9 C10 C17 120.6(4) . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C8 120.8(4) . . ?
C12 C13 N2 119.6(4) . . ?
C8 C13 N2 119.5(3) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 N3 C34 114.8(3) . . ?
C20 N3 C33 110.6(3) . . ?
C34 N3 C33 108.3(3) . . ?
C20 N3 Yb1 79.17(19) . . ?
C34 N3 Yb1 103.3(2) . . ?
C33 N3 Yb1 137.9(2) . . ?
C37 N4 C32 112.0(3) . . ?
C37 N4 C38 107.9(3) . . ?
C32 N4 C38 110.0(3) . . ?
C37 N4 Yb1 114.4(2) . . ?
C32 N4 Yb1 111.8(2) . . ?
C38 N4 Yb1 99.8(2) . . ?
C21 C20 C25 120.4(4) . . ?
C21 C20 N3 122.7(3) . . ?
C25 C20 N3 116.8(3) . . ?
C21 C20 Yb1 130.1(3) . . ?
C25 C20 Yb1 70.35(19) . . ?
N3 C20 Yb1 70.81(18) . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 118.4(4) . . ?
C24 C23 C35 120.6(4) . . ?
C22 C23 C35 120.9(4) . . ?
C23 C24 C25 124.0(4) . . ?
C23 C24 H24A 118.0 . . ?
C25 C24 H24A 118.0 . . ?
C24 C25 C26 123.5(3) . . ?
C24 C25 C20 115.2(3) . . ?
C26 C25 C20 121.2(3) . . ?
C24 C25 Yb1 122.7(3) . . ?
C26 C25 Yb1 68.8(2) . . ?
C20 C25 Yb1 79.7(2) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 Yb1 79.8(2) . . ?
C27 C26 Yb1 112.5(2) . . ?
C25 C26 H26A 118(2) . . ?
C27 C26 H26A 112(2) . . ?
Yb1 C26 H26A 108(3) . . ?
C32 C27 C28 116.7(4) . . ?
C32 C27 C26 122.3(4) . . ?
C28 C27 C26 121.0(4) . . ?
C29 C28 C27 123.0(4) . . ?
C29 C28 H28A 118.5 . . ?
C27 C28 H28A 118.5 . . ?
C30 C29 C28 118.7(4) . . ?
C30 C29 C36 120.9(4) . . ?
C28 C29 C36 120.4(4) . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C31 C32 C27 120.1(4) . . ?
C31 C32 N4 120.0(4) . . ?
C27 C32 N4 119.9(3) . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         1.885
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.159



####################################################################### 
# 
# 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_4THF-canam
_database_code_depnum_ccdc_archive 'CCDC 1971383'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-05-12 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         'C46 H66 Ca N4 O2'
_chemical_formula_sum            'C46 H66 Ca N4 O2'
_chemical_formula_weight         747.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3169(6)
_cell_length_b                   17.7302(9)
_cell_length_c                   21.2620(11)
_cell_angle_alpha                107.8160(10)
_cell_angle_beta                 99.7490(10)
_cell_angle_gamma                90.3430(10)
_cell_volume                     4348.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.88

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.184
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55120
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         28.666
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             22189
_reflns_number_gt                16493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX3
_computing_cell_refinement       'Saint 8.34a'
_computing_data_reduction        'Saint 8.34a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+1.1661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         22189
_refine_ls_number_parameters     995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1A Ca 0.48272(2) 0.24531(2) 0.25528(2) 0.01767(7) Uani 1 1 d . . . . .
O1A O 0.35250(9) 0.24205(6) 0.15928(5) 0.0256(2) Uani 1 1 d . . . . .
O2A O 0.34999(9) 0.32201(6) 0.31073(5) 0.0267(2) Uani 1 1 d . . . . .
N1A N 0.57706(10) 0.12437(7) 0.19435(6) 0.0196(2) Uani 1 1 d . . . . .
N2A N 0.47208(11) 0.09813(8) 0.39946(6) 0.0283(3) Uani 1 1 d . . . . .
N3A N 0.65632(10) 0.28674(7) 0.34679(6) 0.0233(3) Uani 1 1 d . . . . .
N4A N 0.71793(13) 0.32186(8) 0.13862(7) 0.0335(3) Uani 1 1 d . . . . .
C1A C 0.47708(12) 0.07516(8) 0.15884(7) 0.0185(3) Uani 1 1 d . . . . .
C2A C 0.46355(12) 0.03441(8) 0.09119(7) 0.0212(3) Uani 1 1 d . . . . .
H2A H 0.520658 0.038417 0.067213 0.025 Uiso 1 1 calc R U . . .
C3A C 0.36832(13) -0.01220(9) 0.05760(7) 0.0233(3) Uani 1 1 d . . . . .
H3A H 0.359923 -0.039374 0.010849 0.028 Uiso 1 1 calc R U . . .
C4A C 0.28558(12) -0.01910(9) 0.09218(7) 0.0230(3) Uani 1 1 d . . . . .
C5A C 0.29952(12) 0.02142(8) 0.16045(7) 0.0220(3) Uani 1 1 d . . . . .
H5A H 0.241955 0.016112 0.183707 0.026 Uiso 1 1 calc R U . . .
C6A C 0.39458(12) 0.07002(8) 0.19708(7) 0.0185(3) Uani 1 1 d . . . . .
C7A C 0.41055(12) 0.11144(9) 0.26820(7) 0.0201(3) Uani 1 1 d . . . . .
H7A H 0.4828(14) 0.1153(9) 0.2908(8) 0.021(4) Uiso 1 1 d . . . . .
C8A C 0.32953(12) 0.11594(8) 0.31069(7) 0.0210(3) Uani 1 1 d . . . . .
C9A C 0.21816(13) 0.12901(9) 0.29138(7) 0.0238(3) Uani 1 1 d . . . . .
H9A H 0.193372 0.126980 0.246053 0.029 Uiso 1 1 calc R U . . .
C10A C 0.14264(14) 0.14459(11) 0.33400(8) 0.0315(4) Uani 1 1 d . . . . .
C11A C 0.17746(15) 0.14647(13) 0.39987(9) 0.0415(5) Uani 1 1 d . . . . .
H11A H 0.127670 0.158710 0.430665 0.050 Uiso 1 1 calc R U . . .
C12A C 0.28554(14) 0.13040(12) 0.42087(8) 0.0357(4) Uani 1 1 d . . . . .
H12A H 0.308055 0.130389 0.465872 0.043 Uiso 1 1 calc R U . . .
C13A C 0.36101(13) 0.11443(9) 0.37795(7) 0.0251(3) Uani 1 1 d . . . . .
C14A C 0.65211(12) 0.07938(9) 0.22924(7) 0.0234(3) Uani 1 1 d . . . . .
H14A H 0.676250 0.034008 0.196035 0.035 Uiso 1 1 calc R U . . .
H14B H 0.613323 0.060296 0.258589 0.035 Uiso 1 1 calc R U . . .
H14C H 0.716562 0.113970 0.256245 0.035 Uiso 1 1 calc R U . . .
C15A C 0.63862(13) 0.15081(9) 0.15072(8) 0.0255(3) Uani 1 1 d . . . . .
H15A H 0.669574 0.105045 0.121762 0.038 Uiso 1 1 calc R U . . .
H15B H 0.698568 0.189408 0.178411 0.038 Uiso 1 1 calc R U . . .
H15C H 0.588797 0.175621 0.122868 0.038 Uiso 1 1 calc R U . . .
C16A C 0.18315(14) -0.07096(11) 0.05627(8) 0.0353(4) Uani 1 1 d . . . . .
H16A H 0.147417 -0.052828 0.019120 0.053 Uiso 1 1 calc R U . . .
H16B H 0.132337 -0.067963 0.087667 0.053 Uiso 1 1 calc R U . . .
H16C H 0.202795 -0.125967 0.038570 0.053 Uiso 1 1 calc R U . . .
C17A C 0.02611(14) 0.16172(13) 0.31001(9) 0.0422(5) Uani 1 1 d . . . . .
H17A H 0.023790 0.180116 0.270805 0.063 Uiso 1 1 calc R U . . .
H17B H 0.000591 0.202951 0.345989 0.063 Uiso 1 1 calc R U . . .
H17C H -0.021927 0.113260 0.297609 0.063 Uiso 1 1 calc R U . . .
C18A C 0.49508(15) 0.01534(11) 0.37051(9) 0.0365(4) Uani 1 1 d . . . . .
H18A H 0.466063 -0.002160 0.322150 0.055 Uiso 1 1 calc R U . . .
H18B H 0.459638 -0.017507 0.391825 0.055 Uiso 1 1 calc R U . . .
H18C H 0.574992 0.010022 0.378110 0.055 Uiso 1 1 calc R U . . .
C19A C 0.51293(16) 0.12557(13) 0.47129(8) 0.0433(5) Uani 1 1 d . . . . .
H19A H 0.496061 0.181098 0.489776 0.065 Uiso 1 1 calc R U . . .
H19B H 0.592997 0.121200 0.479904 0.065 Uiso 1 1 calc R U . . .
H19C H 0.477342 0.092931 0.492715 0.065 Uiso 1 1 calc R U . . .
C20A C 0.63061(12) 0.36956(8) 0.36798(7) 0.0203(3) Uani 1 1 d . . . . .
C21A C 0.63224(13) 0.41061(9) 0.43485(7) 0.0248(3) Uani 1 1 d . . . . .
H21A H 0.646967 0.383274 0.467167 0.030 Uiso 1 1 calc R U . . .
C22A C 0.61308(13) 0.49013(9) 0.45591(7) 0.0265(3) Uani 1 1 d . . . . .
H22A H 0.613049 0.516944 0.502027 0.032 Uiso 1 1 calc R U . . .
C23A C 0.59386(12) 0.53061(9) 0.40910(7) 0.0227(3) Uani 1 1 d . . . . .
C24A C 0.58981(12) 0.48952(9) 0.34196(7) 0.0219(3) Uani 1 1 d . . . . .
H24A H 0.575111 0.517919 0.310428 0.026 Uiso 1 1 calc R U . . .
C25A C 0.60634(12) 0.40740(9) 0.31753(7) 0.0203(3) Uani 1 1 d . . . . .
C26A C 0.60258(14) 0.36360(9) 0.24770(7) 0.0245(3) Uani 1 1 d . . . . .
H26A H 0.6557(14) 0.3236(10) 0.2392(8) 0.022(4) Uiso 1 1 d . . . . .
C27A C 0.57000(14) 0.39209(9) 0.19088(7) 0.0263(3) Uani 1 1 d . . . . .
C28A C 0.48094(14) 0.44019(10) 0.18546(8) 0.0294(3) Uani 1 1 d . . . . .
H28A H 0.444586 0.458758 0.222832 0.035 Uiso 1 1 calc R U . . .
C29A C 0.44281(15) 0.46226(11) 0.12856(8) 0.0352(4) Uani 1 1 d . . . . .
C30A C 0.49377(17) 0.43375(11) 0.07368(8) 0.0407(5) Uani 1 1 d . . . . .
H30A H 0.466943 0.445663 0.033414 0.049 Uiso 1 1 calc R U . . .
C31A C 0.58390(17) 0.38781(10) 0.07696(8) 0.0387(4) Uani 1 1 d . . . . .
H31A H 0.618952 0.369675 0.038983 0.046 Uiso 1 1 calc R U . . .
C32A C 0.62432(15) 0.36759(9) 0.13434(8) 0.0305(4) Uani 1 1 d . . . . .
C33A C 0.63686(15) 0.24335(9) 0.39308(8) 0.0306(4) Uani 1 1 d . . . . .
H33A H 0.689307 0.264160 0.435407 0.046 Uiso 1 1 calc R U . . .
H33B H 0.646937 0.186825 0.372874 0.046 Uiso 1 1 calc R U . . .
H33C H 0.561345 0.250116 0.401838 0.046 Uiso 1 1 calc R U . . .
C34A C 0.77324(13) 0.28212(10) 0.33946(9) 0.0323(4) Uani 1 1 d . . . . .
H34A H 0.820316 0.304118 0.383676 0.048 Uiso 1 1 calc R U . . .
H34B H 0.788249 0.312623 0.310112 0.048 Uiso 1 1 calc R U . . .
H34C H 0.788864 0.226555 0.319727 0.048 Uiso 1 1 calc R U . . .
C35A C 0.58134(14) 0.61853(9) 0.43275(8) 0.0300(3) Uani 1 1 d . . . . .
H35A H 0.566833 0.638148 0.393935 0.045 Uiso 1 1 calc R U . . .
H35B H 0.649423 0.645255 0.462524 0.045 Uiso 1 1 calc R U . . .
H35C H 0.519610 0.629545 0.457210 0.045 Uiso 1 1 calc R U . . .
C36A C 0.35163(17) 0.51792(13) 0.12822(10) 0.0499(5) Uani 1 1 d . . . . .
H36A H 0.307708 0.504620 0.082878 0.075 Uiso 1 1 calc R U . . .
H36B H 0.383327 0.572578 0.141947 0.075 Uiso 1 1 calc R U . . .
H36C H 0.304295 0.512940 0.159607 0.075 Uiso 1 1 calc R U . . .
C37A C 0.7473(2) 0.27523(11) 0.07523(9) 0.0512(6) Uani 1 1 d . . . . .
H37A H 0.682071 0.243526 0.045959 0.077 Uiso 1 1 calc R U . . .
H37B H 0.804969 0.239887 0.083706 0.077 Uiso 1 1 calc R U . . .
H37C H 0.774717 0.310882 0.053353 0.077 Uiso 1 1 calc R U . . .
C38A C 0.81472(15) 0.36799(10) 0.18352(9) 0.0380(4) Uani 1 1 d . . . . .
H38A H 0.793408 0.400370 0.225426 0.057 Uiso 1 1 calc R U . . .
H38B H 0.845451 0.402658 0.161936 0.057 Uiso 1 1 calc R U . . .
H38C H 0.870342 0.331936 0.193371 0.057 Uiso 1 1 calc R U . . .
C39A C 0.23837(14) 0.21557(12) 0.15156(9) 0.0370(4) Uani 1 1 d . . . . .
H39A H 0.204230 0.249893 0.188271 0.044 Uiso 1 1 calc R U . . .
H39B H 0.233047 0.160278 0.152679 0.044 Uiso 1 1 calc R U . . .
C40A C 0.18179(19) 0.22051(19) 0.08580(13) 0.0704(8) Uani 1 1 d . . . . .
H40A H 0.116567 0.252639 0.091327 0.084 Uiso 1 1 calc R U . . .
H40B H 0.157068 0.166835 0.054613 0.084 Uiso 1 1 calc R U . . .
C41A C 0.26384(15) 0.25876(12) 0.05934(9) 0.0380(4) Uani 1 1 d . . . . .
H41A H 0.257146 0.316862 0.071517 0.046 Uiso 1 1 calc R U . . .
H41B H 0.255276 0.236202 0.009916 0.046 Uiso 1 1 calc R U . . .
C42A C 0.37139(14) 0.23907(9) 0.09368(7) 0.0264(3) Uani 1 1 d . . . . .
H42A H 0.391460 0.185509 0.069001 0.032 Uiso 1 1 calc R U . . .
H42B H 0.431315 0.278309 0.096974 0.032 Uiso 1 1 calc R U . . .
C43A C 0.30952(15) 0.39251(10) 0.29717(10) 0.0361(4) Uani 1 1 d . . . . .
H43A H 0.299555 0.385991 0.248567 0.043 Uiso 1 1 calc R U . . .
H43B H 0.361205 0.439116 0.322062 0.043 Uiso 1 1 calc R U . . .
C44A C 0.20028(17) 0.40217(12) 0.32095(11) 0.0466(5) Uani 1 1 d . . . . .
H44A H 0.139384 0.373208 0.284588 0.056 Uiso 1 1 calc R U . . .
H44B H 0.184408 0.458880 0.336851 0.056 Uiso 1 1 calc R U . . .
C45A C 0.21538(15) 0.36664(12) 0.37834(9) 0.0395(4) Uani 1 1 d . . . . .
H45A H 0.218006 0.408528 0.421934 0.047 Uiso 1 1 calc R U . . .
H45B H 0.154207 0.327087 0.372105 0.047 Uiso 1 1 calc R U . . .
C46A C 0.32479(14) 0.32734(10) 0.37557(8) 0.0319(4) Uani 1 1 d . . . . .
H46A H 0.383346 0.359721 0.411836 0.038 Uiso 1 1 calc R U . . .
H46B H 0.318080 0.273871 0.380544 0.038 Uiso 1 1 calc R U . . .
Ca1B Ca 0.87915(2) 0.74203(2) 0.25628(2) 0.01674(6) Uani 1 1 d . . . . .
O1B O 0.95976(9) 0.74084(6) 0.16260(5) 0.0241(2) Uani 1 1 d . . . . .
O2B O 1.04504(9) 0.81959(6) 0.31312(5) 0.0254(2) Uani 1 1 d . . . . .
N1B N 0.76207(11) 0.78054(7) 0.34994(6) 0.0242(3) Uani 1 1 d . . . . .
N2B N 0.56711(12) 0.82391(8) 0.14495(7) 0.0328(3) Uani 1 1 d . . . . .
N3B N 0.75180(10) 0.62386(7) 0.18219(6) 0.0212(3) Uani 1 1 d . . . . .
N4B N 0.96256(11) 0.58913(8) 0.39849(6) 0.0281(3) Uani 1 1 d . . . . .
C1B C 0.79733(12) 0.86425(8) 0.37123(7) 0.0203(3) Uani 1 1 d . . . . .
C2B C 0.83374(13) 0.90610(9) 0.43798(7) 0.0243(3) Uani 1 1 d . . . . .
H2B H 0.839374 0.878967 0.470509 0.029 Uiso 1 1 calc R U . . .
C3B C 0.86216(13) 0.98641(9) 0.45863(7) 0.0263(3) Uani 1 1 d . . . . .
H3B H 0.888243 1.013949 0.504777 0.032 Uiso 1 1 calc R U . . .
C4B C 0.85240(12) 1.02662(9) 0.41163(7) 0.0221(3) Uani 1 1 d . . . . .
C5B C 0.81855(12) 0.98442(8) 0.34448(7) 0.0208(3) Uani 1 1 d . . . . .
H5B H 0.814213 1.012412 0.312597 0.025 Uiso 1 1 calc R U . . .
C6B C 0.79007(11) 0.90203(8) 0.32068(7) 0.0189(3) Uani 1 1 d . . . . .
C7B C 0.75271(13) 0.85771(9) 0.25082(7) 0.0218(3) Uani 1 1 d . . . . .
H7B H 0.6954(13) 0.8172(9) 0.2427(8) 0.017(4) Uiso 1 1 d . . . . .
C8B C 0.75116(13) 0.88892(8) 0.19539(7) 0.0230(3) Uani 1 1 d . . . . .
C9B C 0.83824(13) 0.93635(9) 0.19013(7) 0.0246(3) Uani 1 1 d . . . . .
H9B H 0.898501 0.952258 0.226686 0.030 Uiso 1 1 calc R U . . .
C10B C 0.84205(14) 0.96164(10) 0.13478(8) 0.0299(4) Uani 1 1 d . . . . .
C11B C 0.75513(16) 0.93708(10) 0.08104(8) 0.0362(4) Uani 1 1 d . . . . .
H11B H 0.756911 0.951322 0.041612 0.043 Uiso 1 1 calc R U . . .
C12B C 0.66600(16) 0.89205(10) 0.08451(8) 0.0348(4) Uani 1 1 d . . . . .
H12B H 0.606516 0.876783 0.047457 0.042 Uiso 1 1 calc R U . . .
C13B C 0.66034(14) 0.86833(9) 0.14025(7) 0.0276(3) Uani 1 1 d . . . . .
C14B C 0.81123(16) 0.73827(10) 0.39641(8) 0.0334(4) Uani 1 1 d . . . . .
H14D H 0.783592 0.758146 0.438715 0.050 Uiso 1 1 calc R U . . .
H14E H 0.891734 0.747153 0.405158 0.050 Uiso 1 1 calc R U . . .
H14F H 0.791130 0.681324 0.376326 0.050 Uiso 1 1 calc R U . . .
C15B C 0.64111(14) 0.77220(10) 0.34214(9) 0.0335(4) Uani 1 1 d . . . . .
H15D H 0.619230 0.794867 0.385991 0.050 Uiso 1 1 calc R U . . .
H15E H 0.616437 0.715845 0.323852 0.050 Uiso 1 1 calc R U . . .
H15F H 0.607145 0.800321 0.311396 0.050 Uiso 1 1 calc R U . . .
C16B C 0.87551(15) 1.11523(9) 0.43415(8) 0.0300(3) Uani 1 1 d . . . . .
H16D H 0.950841 1.128663 0.459705 0.045 Uiso 1 1 calc R U . . .
H16E H 0.822955 1.140911 0.462621 0.045 Uiso 1 1 calc R U . . .
H16F H 0.867770 1.133799 0.394769 0.045 Uiso 1 1 calc R U . . .
C17B C 0.93542(16) 1.01576(11) 0.13412(9) 0.0414(4) Uani 1 1 d . . . . .
H17D H 1.000760 1.009820 0.165259 0.062 Uiso 1 1 calc R U . . .
H17E H 0.914398 1.070836 0.147998 0.062 Uiso 1 1 calc R U . . .
H17F H 0.952184 1.002017 0.088655 0.062 Uiso 1 1 calc R U . . .
C18B C 0.49581(18) 0.78202(11) 0.08172(10) 0.0510(6) Uani 1 1 d . . . . .
H18D H 0.540344 0.750200 0.050389 0.077 Uiso 1 1 calc R U . . .
H18E H 0.457815 0.820510 0.062540 0.077 Uiso 1 1 calc R U . . .
H18F H 0.441181 0.747104 0.089582 0.077 Uiso 1 1 calc R U . . .
C19B C 0.50217(15) 0.87022(10) 0.19287(10) 0.0383(4) Uani 1 1 d . . . . .
H19D H 0.551440 0.899048 0.234868 0.057 Uiso 1 1 calc R U . . .
H19E H 0.449802 0.834587 0.201757 0.057 Uiso 1 1 calc R U . . .
H19F H 0.461589 0.908181 0.174206 0.057 Uiso 1 1 calc R U . . .
C20B C 0.83342(12) 0.57253(8) 0.15272(7) 0.0210(3) Uani 1 1 d . . . . .
C21B C 0.81728(15) 0.53175(9) 0.08486(7) 0.0290(3) Uani 1 1 d . . . . .
H21B H 0.751454 0.537691 0.056678 0.035 Uiso 1 1 calc R U . . .
C22B C 0.89476(16) 0.48251(10) 0.05706(8) 0.0349(4) Uani 1 1 d . . . . .
H22B H 0.882630 0.455623 0.010144 0.042 Uiso 1 1 calc R U . . .
C23B C 0.98965(15) 0.47255(9) 0.09762(8) 0.0312(4) Uani 1 1 d . . . . .
C24B C 1.00644(13) 0.51390(8) 0.16551(8) 0.0247(3) Uani 1 1 d . . . . .
H24B H 1.072831 0.507214 0.192823 0.030 Uiso 1 1 calc R U . . .
C25B C 0.93070(12) 0.56541(8) 0.19653(7) 0.0198(3) Uani 1 1 d . . . . .
C26B C 0.94954(12) 0.60734(8) 0.26793(7) 0.0203(3) Uani 1 1 d . . . . .
H26B H 0.8866(14) 0.6082(9) 0.2886(8) 0.022(4) Uiso 1 1 d . . . . .
C27B C 1.05408(12) 0.61247(8) 0.31196(7) 0.0220(3) Uani 1 1 d . . . . .
C28B C 1.15463(13) 0.62759(9) 0.29386(7) 0.0250(3) Uani 1 1 d . . . . .
H28B H 1.153557 0.626286 0.248751 0.030 Uiso 1 1 calc R U . . .
C29B C 1.25477(14) 0.64421(11) 0.33720(9) 0.0339(4) Uani 1 1 d . . . . .
C30B C 1.25704(15) 0.64494(13) 0.40284(9) 0.0439(5) Uani 1 1 d . . . . .
H30B H 1.324238 0.658147 0.434342 0.053 Uiso 1 1 calc R U . . .
C31B C 1.16151(14) 0.62644(12) 0.42237(8) 0.0367(4) Uani 1 1 d . . . . .
H31B H 1.164856 0.625542 0.467097 0.044 Uiso 1 1 calc R U . . .
C32B C 1.06106(13) 0.60918(9) 0.37879(7) 0.0257(3) Uani 1 1 d . . . . .
C33B C 0.68535(13) 0.58162(9) 0.21380(8) 0.0267(3) Uani 1 1 d . . . . .
H33D H 0.644808 0.535403 0.179408 0.040 Uiso 1 1 calc R U . . .
H33E H 0.632931 0.617339 0.235664 0.040 Uiso 1 1 calc R U . . .
H33F H 0.734101 0.564028 0.247359 0.040 Uiso 1 1 calc R U . . .
C34B C 0.67431(14) 0.65054(9) 0.13361(8) 0.0312(4) Uani 1 1 d . . . . .
H34D H 0.626291 0.605236 0.103187 0.047 Uiso 1 1 calc R U . . .
H34E H 0.715898 0.673250 0.107589 0.047 Uiso 1 1 calc R U . . .
H34F H 0.629224 0.690893 0.157763 0.047 Uiso 1 1 calc R U . . .
C35B C 1.07119(18) 0.41434(11) 0.06957(10) 0.0474(5) Uani 1 1 d . . . . .
H35D H 1.093888 0.426424 0.031526 0.071 Uiso 1 1 calc R U . . .
H35E H 1.036709 0.360355 0.054439 0.071 Uiso 1 1 calc R U . . .
H35F H 1.136023 0.418360 0.104500 0.071 Uiso 1 1 calc R U . . .
C36B C 1.35768(15) 0.66249(14) 0.31369(10) 0.0452(5) Uani 1 1 d . . . . .
H36D H 1.337285 0.680594 0.274343 0.068 Uiso 1 1 calc R U . . .
H36E H 1.398761 0.614526 0.301665 0.068 Uiso 1 1 calc R U . . .
H36F H 1.403929 0.704222 0.349786 0.068 Uiso 1 1 calc R U . . .
C37B C 0.96239(16) 0.61338(13) 0.47011(8) 0.0420(5) Uani 1 1 d . . . . .
H37D H 0.987451 0.669548 0.490079 0.063 Uiso 1 1 calc R U . . .
H37E H 1.012170 0.581304 0.490877 0.063 Uiso 1 1 calc R U . . .
H37F H 0.887443 0.605675 0.477772 0.063 Uiso 1 1 calc R U . . .
C38B C 0.92480(15) 0.50589(10) 0.36719(9) 0.0361(4) Uani 1 1 d . . . . .
H38D H 0.926632 0.490549 0.319027 0.054 Uiso 1 1 calc R U . . .
H38E H 0.849128 0.498138 0.373677 0.054 Uiso 1 1 calc R U . . .
H38F H 0.973261 0.472999 0.387801 0.054 Uiso 1 1 calc R U . . .
C39B C 1.06810(14) 0.71315(10) 0.15454(8) 0.0308(4) Uani 1 1 d . . . . .
H39C H 1.064519 0.654584 0.135582 0.037 Uiso 1 1 calc R U . . .
H39D H 1.119231 0.729279 0.198279 0.037 Uiso 1 1 calc R U . . .
C40B C 1.10636(15) 0.75144(12) 0.10675(9) 0.0396(4) Uani 1 1 d . . . . .
H40C H 1.135143 0.711592 0.070544 0.048 Uiso 1 1 calc R U . . .
H40D H 1.164971 0.793764 0.130894 0.048 Uiso 1 1 calc R U . . .
C41B C 1.00376(14) 0.78591(10) 0.07821(8) 0.0309(4) Uani 1 1 d . . . . .
H41C H 1.007939 0.844467 0.097369 0.037 Uiso 1 1 calc R U . . .
H41D H 0.994231 0.771318 0.028698 0.037 Uiso 1 1 calc R U . . .
C42B C 0.91113(13) 0.74920(9) 0.09886(7) 0.0248(3) Uani 1 1 d . . . . .
H42C H 0.848582 0.784101 0.103429 0.030 Uiso 1 1 calc R U . . .
H42D H 0.884607 0.696926 0.065784 0.030 Uiso 1 1 calc R U . . .
C43B C 1.10563(14) 0.82565(10) 0.37883(8) 0.0309(4) Uani 1 1 d . . . . .
H43C H 1.113973 0.772399 0.384316 0.037 Uiso 1 1 calc R U . . .
H43D H 1.067240 0.858177 0.414199 0.037 Uiso 1 1 calc R U . . .
C44B C 1.21796(14) 0.86528(11) 0.38293(9) 0.0373(4) Uani 1 1 d . . . . .
H44C H 1.240408 0.907137 0.426664 0.045 Uiso 1 1 calc R U . . .
H44D H 1.275034 0.825865 0.377282 0.045 Uiso 1 1 calc R U . . .
C45B C 1.20187(15) 0.90082(12) 0.32572(11) 0.0469(5) Uani 1 1 d . . . . .
H45C H 1.226892 0.957754 0.342049 0.056 Uiso 1 1 calc R U . . .
H45D H 1.243083 0.872522 0.290227 0.056 Uiso 1 1 calc R U . . .
C46B C 1.07929(14) 0.89000(10) 0.29980(9) 0.0335(4) Uani 1 1 d . . . . .
H46C H 1.041334 0.936343 0.323611 0.040 Uiso 1 1 calc R U . . .
H46D H 1.063048 0.883030 0.251071 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1A O1A 2.3582(10) . ?
Ca1A O2A 2.3686(10) . ?
Ca1A N1A 2.5428(12) . ?
Ca1A N3A 2.5680(12) . ?
Ca1A C26A 2.6181(16) . ?
Ca1A C7A 2.6374(15) . ?
Ca1A C20A 3.0259(14) . ?
Ca1A C25A 3.0441(14) . ?
Ca1A C1A 3.0781(14) . ?
Ca1A C6A 3.0855(14) . ?
Ca1A C33A 3.2201(15) . ?
O1A C42A 1.4378(17) . ?
O1A C39A 1.446(2) . ?
O2A C43A 1.440(2) . ?
O2A C46A 1.4393(19) . ?
N1A C1A 1.4550(18) . ?
N1A C15A 1.4680(19) . ?
N1A C14A 1.4763(18) . ?
N2A C13A 1.427(2) . ?
N2A C19A 1.451(2) . ?
N2A C18A 1.458(2) . ?
N3A C20A 1.4520(18) . ?
N3A C33A 1.470(2) . ?
N3A C34A 1.475(2) . ?
N4A C32A 1.420(2) . ?
N4A C37A 1.455(2) . ?
N4A C38A 1.458(2) . ?
C1A C2A 1.3785(19) . ?
C1A C6A 1.423(2) . ?
C2A C3A 1.383(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.379(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.389(2) . ?
C4A C16A 1.500(2) . ?
C5A C6A 1.410(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.4433(18) . ?
C7A C8A 1.442(2) . ?
C7A H7A 0.929(17) . ?
C8A C9A 1.405(2) . ?
C8A C13A 1.4256(19) . ?
C9A C10A 1.378(2) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.384(2) . ?
C10A C17A 1.505(2) . ?
C11A C12A 1.391(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.382(2) . ?
C12A H12A 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.3816(19) . ?
C20A C25A 1.423(2) . ?
C21A C22A 1.377(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.386(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3820(19) . ?
C23A C35A 1.502(2) . ?
C24A C25A 1.417(2) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.4423(19) . ?
C26A C27A 1.445(2) . ?
C26A H26A 0.965(17) . ?
C27A C28A 1.404(2) . ?
C27A C32A 1.427(2) . ?
C28A C29A 1.392(2) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.379(3) . ?
C29A C36A 1.500(3) . ?
C30A C31A 1.386(3) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.389(2) . ?
C31A H31A 0.9500 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A C40A 1.481(3) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.488(3) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42A 1.498(2) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.508(2) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.522(3) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.523(2) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
Ca1B O1B 2.3659(10) . ?
Ca1B O2B 2.3747(10) . ?
Ca1B N3B 2.5370(12) . ?
Ca1B N1B 2.5816(13) . ?
Ca1B C7B 2.6016(14) . ?
Ca1B C26B 2.6135(14) . ?
Ca1B C6B 3.0488(14) . ?
Ca1B C1B 3.0503(14) . ?
Ca1B C25B 3.1123(14) . ?
Ca1B C20B 3.1157(14) . ?
O1B C42B 1.4375(17) . ?
O1B C39B 1.4440(19) . ?
O2B C46B 1.4378(19) . ?
O2B C43B 1.4404(18) . ?
N1B C1B 1.4528(18) . ?
N1B C14B 1.470(2) . ?
N1B C15B 1.472(2) . ?
N2B C13B 1.423(2) . ?
N2B C18B 1.453(2) . ?
N2B C19B 1.457(2) . ?
N3B C20B 1.4514(19) . ?
N3B C33B 1.473(2) . ?
N3B C34B 1.4738(18) . ?
N4B C32B 1.425(2) . ?
N4B C37B 1.451(2) . ?
N4B C38B 1.457(2) . ?
C1B C2B 1.3791(19) . ?
C1B C6B 1.4214(19) . ?
C2B C3B 1.379(2) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.385(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3831(19) . ?
C4B C16B 1.506(2) . ?
C5B C6B 1.412(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.4441(19) . ?
C7B C8B 1.445(2) . ?
C7B H7B 0.960(16) . ?
C8B C9B 1.399(2) . ?
C8B C13B 1.431(2) . ?
C9B C10B 1.389(2) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.385(2) . ?
C10B C17B 1.498(3) . ?
C11B C12B 1.379(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.385(2) . ?
C12B H12B 0.9500 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.3810(19) . ?
C20B C25B 1.420(2) . ?
C21B C22B 1.381(2) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.377(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.383(2) . ?
C23B C35B 1.506(2) . ?
C24B C25B 1.410(2) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.4490(19) . ?
C26B C27B 1.442(2) . ?
C26B H26B 0.951(17) . ?
C27B C28B 1.405(2) . ?
C27B C32B 1.428(2) . ?
C28B C29B 1.379(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.387(2) . ?
C29B C36B 1.507(3) . ?
C30B C31B 1.381(3) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.384(2) . ?
C31B H31B 0.9500 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B C40B 1.515(2) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.521(2) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.501(2) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.525(2) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.518(3) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.507(2) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Ca1A O2A 82.02(4) . . ?
O1A Ca1A N1A 94.09(4) . . ?
O2A Ca1A N1A 159.77(4) . . ?
O1A Ca1A N3A 159.58(4) . . ?
O2A Ca1A N3A 101.15(4) . . ?
N1A Ca1A N3A 89.43(4) . . ?
O1A Ca1A C26A 93.40(4) . . ?
O2A Ca1A C26A 97.15(5) . . ?
N1A Ca1A C26A 102.91(5) . . ?
N3A Ca1A C26A 66.23(4) . . ?
O1A Ca1A C7A 96.75(4) . . ?
O2A Ca1A C7A 94.33(4) . . ?
N1A Ca1A C7A 66.30(4) . . ?
N3A Ca1A C7A 103.07(4) . . ?
C26A Ca1A C7A 165.63(5) . . ?
O1A Ca1A C20A 137.01(4) . . ?
O2A Ca1A C20A 79.08(4) . . ?
N1A Ca1A C20A 115.64(4) . . ?
N3A Ca1A C20A 28.62(4) . . ?
C26A Ca1A C20A 51.77(4) . . ?
C7A Ca1A C20A 122.79(4) . . ?
O1A Ca1A C25A 111.05(4) . . ?
O2A Ca1A C25A 78.24(4) . . ?
N1A Ca1A C25A 121.35(4) . . ?
N3A Ca1A C25A 51.10(4) . . ?
C26A Ca1A C25A 28.25(4) . . ?
C7A Ca1A C25A 149.62(4) . . ?
C20A Ca1A C25A 27.11(4) . . ?
O1A Ca1A C1A 74.49(4) . . ?
O2A Ca1A C1A 133.82(4) . . ?
N1A Ca1A C1A 27.99(4) . . ?
N3A Ca1A C1A 114.62(4) . . ?
C26A Ca1A C1A 123.04(4) . . ?
C7A Ca1A C1A 51.07(4) . . ?
C20A Ca1A C1A 142.58(4) . . ?
C25A Ca1A C1A 147.38(4) . . ?
O1A Ca1A C6A 76.14(4) . . ?
O2A Ca1A C6A 109.36(4) . . ?
N1A Ca1A C6A 50.65(4) . . ?
N3A Ca1A C6A 120.60(4) . . ?
C26A Ca1A C6A 149.49(4) . . ?
C7A Ca1A C6A 27.83(4) . . ?
C20A Ca1A C6A 146.73(4) . . ?
C25A Ca1A C6A 170.60(4) . . ?
C1A Ca1A C6A 26.70(4) . . ?
O1A Ca1A C33A 173.29(4) . . ?
O2A Ca1A C33A 93.66(4) . . ?
N1A Ca1A C33A 88.20(4) . . ?
N3A Ca1A C33A 26.47(4) . . ?
C26A Ca1A C33A 92.23(5) . . ?
C7A Ca1A C33A 78.38(4) . . ?
C20A Ca1A C33A 46.12(4) . . ?
C25A Ca1A C33A 72.84(4) . . ?
C1A Ca1A C33A 105.35(4) . . ?
C6A Ca1A C33A 100.64(4) . . ?
C42A O1A C39A 106.83(11) . . ?
C42A O1A Ca1A 128.71(9) . . ?
C39A O1A Ca1A 121.58(9) . . ?
C43A O2A C46A 105.10(12) . . ?
C43A O2A Ca1A 123.45(9) . . ?
C46A O2A Ca1A 128.03(9) . . ?
C1A N1A C15A 114.05(11) . . ?
C1A N1A C14A 109.49(11) . . ?
C15A N1A C14A 107.26(11) . . ?
C1A N1A Ca1A 96.92(8) . . ?
C15A N1A Ca1A 105.70(8) . . ?
C14A N1A Ca1A 123.43(9) . . ?
C13A N2A C19A 116.29(13) . . ?
C13A N2A C18A 113.04(13) . . ?
C19A N2A C18A 110.80(14) . . ?
C20A N3A C33A 114.20(12) . . ?
C20A N3A C34A 108.98(12) . . ?
C33A N3A C34A 108.50(13) . . ?
C20A N3A Ca1A 93.48(8) . . ?
C33A N3A Ca1A 102.35(9) . . ?
C34A N3A Ca1A 128.87(9) . . ?
C32A N4A C37A 116.41(15) . . ?
C32A N4A C38A 112.96(12) . . ?
C37A N4A C38A 110.26(15) . . ?
C2A C1A C6A 121.45(13) . . ?
C2A C1A N1A 121.35(13) . . ?
C6A C1A N1A 117.20(12) . . ?
C2A C1A Ca1A 140.66(10) . . ?
C6A C1A Ca1A 76.94(8) . . ?
N1A C1A Ca1A 55.09(6) . . ?
C1A C2A C3A 121.16(14) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A H2A 119.4 . . ?
C4A C3A C2A 119.80(13) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C3A C4A C5A 119.08(14) . . ?
C3A C4A C16A 119.99(13) . . ?
C5A C4A C16A 120.92(14) . . ?
C4A C5A C6A 123.48(14) . . ?
C4A C5A H5A 118.3 . . ?
C6A C5A H5A 118.3 . . ?
C5A C6A C1A 115.03(12) . . ?
C5A C6A C7A 123.90(13) . . ?
C1A C6A C7A 121.06(13) . . ?
C5A C6A Ca1A 142.03(10) . . ?
C1A C6A Ca1A 76.36(8) . . ?
C7A C6A Ca1A 58.55(7) . . ?
C6A C7A C8A 125.82(13) . . ?
C6A C7A Ca1A 93.63(9) . . ?
C8A C7A Ca1A 117.63(9) . . ?
C6A C7A H7A 114.9(10) . . ?
C8A C7A H7A 113.5(10) . . ?
Ca1A C7A H7A 79.7(10) . . ?
C9A C8A C13A 115.78(13) . . ?
C9A C8A C7A 123.04(13) . . ?
C13A C8A C7A 120.95(13) . . ?
C10A C9A C8A 124.19(14) . . ?
C10A C9A H9A 117.9 . . ?
C8A C9A H9A 117.9 . . ?
C9A C10A C11A 118.38(15) . . ?
C9A C10A C17A 120.73(14) . . ?
C11A C10A C17A 120.86(15) . . ?
C10A C11A C12A 119.82(15) . . ?
C10A C11A H11A 120.1 . . ?
C12A C11A H11A 120.1 . . ?
C13A C12A C11A 121.67(15) . . ?
C13A C12A H12A 119.2 . . ?
C11A C12A H12A 119.2 . . ?
C12A C13A C8A 120.01(14) . . ?
C12A C13A N2A 121.77(13) . . ?
C8A C13A N2A 118.21(13) . . ?
N1A C14A H14A 109.5 . . ?
N1A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N1A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N1A C15A H15A 109.5 . . ?
N1A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N1A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C4A C16A H16A 109.5 . . ?
C4A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C4A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C10A C17A H17A 109.5 . . ?
C10A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C10A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N2A C18A H18A 109.5 . . ?
N2A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
N2A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N2A C19A H19A 109.5 . . ?
N2A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
N2A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A C25A 121.23(13) . . ?
C21A C20A N3A 121.22(13) . . ?
C25A C20A N3A 117.54(12) . . ?
C21A C20A Ca1A 137.86(11) . . ?
C25A C20A Ca1A 77.16(8) . . ?
N3A C20A Ca1A 57.90(7) . . ?
C22A C21A C20A 121.74(14) . . ?
C22A C21A H21A 119.1 . . ?
C20A C21A H21A 119.1 . . ?
C21A C22A C23A 119.31(13) . . ?
C21A C22A H22A 120.3 . . ?
C23A C22A H22A 120.3 . . ?
C24A C23A C22A 119.20(14) . . ?
C24A C23A C35A 121.55(14) . . ?
C22A C23A C35A 119.22(13) . . ?
C23A C24A C25A 123.67(13) . . ?
C23A C24A H24A 118.2 . . ?
C25A C24A H24A 118.2 . . ?
C24A C25A C20A 114.76(12) . . ?
C24A C25A C26A 124.42(13) . . ?
C20A C25A C26A 120.80(13) . . ?
C24A C25A Ca1A 142.40(10) . . ?
C20A C25A Ca1A 75.73(8) . . ?
C26A C25A Ca1A 59.23(8) . . ?
C25A C26A C27A 126.88(14) . . ?
C25A C26A Ca1A 92.52(9) . . ?
C27A C26A Ca1A 117.62(10) . . ?
C25A C26A H26A 115.0(10) . . ?
C27A C26A H26A 111.9(10) . . ?
Ca1A C26A H26A 82.0(10) . . ?
C28A C27A C32A 116.16(14) . . ?
C28A C27A C26A 123.38(14) . . ?
C32A C27A C26A 120.34(15) . . ?
C29A C28A C27A 123.86(16) . . ?
C29A C28A H28A 118.1 . . ?
C27A C28A H28A 118.1 . . ?
C30A C29A C28A 118.11(18) . . ?
C30A C29A C36A 121.22(16) . . ?
C28A C29A C36A 120.63(17) . . ?
C29A C30A C31A 120.35(16) . . ?
C29A C30A H30A 119.8 . . ?
C31A C30A H30A 119.8 . . ?
C30A C31A C32A 121.69(17) . . ?
C30A C31A H31A 119.2 . . ?
C32A C31A H31A 119.2 . . ?
C31A C32A N4A 122.07(16) . . ?
C31A C32A C27A 119.68(17) . . ?
N4A C32A C27A 118.24(14) . . ?
N3A C33A Ca1A 51.17(7) . . ?
N3A C33A H33A 109.5 . . ?
Ca1A C33A H33A 157.5 . . ?
N3A C33A H33B 109.5 . . ?
Ca1A C33A H33B 89.9 . . ?
H33A C33A H33B 109.5 . . ?
N3A C33A H33C 109.5 . . ?
Ca1A C33A H33C 72.9 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N3A C34A H34A 109.5 . . ?
N3A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
N3A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C23A C35A H35A 109.5 . . ?
C23A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C23A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C29A C36A H36A 109.5 . . ?
C29A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C29A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
N4A C37A H37A 109.5 . . ?
N4A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
N4A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
N4A C38A H38A 109.5 . . ?
N4A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
N4A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O1A C39A C40A 106.78(15) . . ?
O1A C39A H39A 110.4 . . ?
C40A C39A H39A 110.4 . . ?
O1A C39A H39B 110.4 . . ?
C40A C39A H39B 110.4 . . ?
H39A C39A H39B 108.6 . . ?
C39A C40A C41A 106.39(17) . . ?
C39A C40A H40A 110.5 . . ?
C41A C40A H40A 110.5 . . ?
C39A C40A H40B 110.5 . . ?
C41A C40A H40B 110.5 . . ?
H40A C40A H40B 108.6 . . ?
C40A C41A C42A 102.37(15) . . ?
C40A C41A H41A 111.3 . . ?
C42A C41A H41A 111.3 . . ?
C40A C41A H41B 111.3 . . ?
C42A C41A H41B 111.3 . . ?
H41A C41A H41B 109.2 . . ?
O1A C42A C41A 104.63(13) . . ?
O1A C42A H42A 110.8 . . ?
C41A C42A H42A 110.8 . . ?
O1A C42A H42B 110.8 . . ?
C41A C42A H42B 110.8 . . ?
H42A C42A H42B 108.9 . . ?
O2A C43A C44A 104.62(14) . . ?
O2A C43A H43A 110.8 . . ?
C44A C43A H43A 110.8 . . ?
O2A C43A H43B 110.8 . . ?
C44A C43A H43B 110.8 . . ?
H43A C43A H43B 108.9 . . ?
C43A C44A C45A 103.84(15) . . ?
C43A C44A H44A 111.0 . . ?
C45A C44A H44A 111.0 . . ?
C43A C44A H44B 111.0 . . ?
C45A C44A H44B 111.0 . . ?
H44A C44A H44B 109.0 . . ?
C46A C45A C44A 104.91(14) . . ?
C46A C45A H45A 110.8 . . ?
C44A C45A H45A 110.8 . . ?
C46A C45A H45B 110.8 . . ?
C44A C45A H45B 110.8 . . ?
H45A C45A H45B 108.8 . . ?
O2A C46A C45A 105.60(13) . . ?
O2A C46A H46A 110.6 . . ?
C45A C46A H46A 110.6 . . ?
O2A C46A H46B 110.6 . . ?
C45A C46A H46B 110.6 . . ?
H46A C46A H46B 108.8 . . ?
O1B Ca1B O2B 80.62(4) . . ?
O1B Ca1B N3B 89.18(4) . . ?
O2B Ca1B N3B 159.63(4) . . ?
O1B Ca1B N1B 162.02(4) . . ?
O2B Ca1B N1B 100.16(4) . . ?
N3B Ca1B N1B 94.97(4) . . ?
O1B Ca1B C7B 95.85(4) . . ?
O2B Ca1B C7B 98.05(4) . . ?
N3B Ca1B C7B 100.51(4) . . ?
N1B Ca1B C7B 66.19(4) . . ?
O1B Ca1B C26B 97.16(4) . . ?
O2B Ca1B C26B 96.25(4) . . ?
N3B Ca1B C26B 67.41(4) . . ?
N1B Ca1B C26B 100.59(4) . . ?
C7B Ca1B C26B 162.03(5) . . ?
O1B Ca1B C6B 112.47(4) . . ?
O2B Ca1B C6B 78.74(4) . . ?
N3B Ca1B C6B 121.58(4) . . ?
N1B Ca1B C6B 50.89(4) . . ?
C7B Ca1B C6B 28.22(4) . . ?
C26B Ca1B C6B 148.40(4) . . ?
O1B Ca1B C1B 137.75(4) . . ?
O2B Ca1B C1B 78.96(4) . . ?
N3B Ca1B C1B 119.50(4) . . ?
N1B Ca1B C1B 28.37(4) . . ?
C7B Ca1B C1B 51.58(4) . . ?
C26B Ca1B C1B 121.49(4) . . ?
C6B Ca1B C1B 26.95(4) . . ?
O1B Ca1B C25B 76.20(4) . . ?
O2B Ca1B C25B 109.85(4) . . ?
N3B Ca1B C25B 50.21(4) . . ?
N1B Ca1B C25B 119.57(4) . . ?
C7B Ca1B C25B 148.97(4) . . ?
C26B Ca1B C25B 27.60(4) . . ?
C6B Ca1B C25B 169.17(4) . . ?
C1B Ca1B C25B 145.82(4) . . ?
O1B Ca1B C20B 72.29(4) . . ?
O2B Ca1B C20B 132.39(4) . . ?
N3B Ca1B C20B 27.39(4) . . ?
N1B Ca1B C20B 117.43(4) . . ?
C7B Ca1B C20B 122.61(4) . . ?
C26B Ca1B C20B 51.07(4) . . ?
C6B Ca1B C20B 147.83(4) . . ?
C1B Ca1B C20B 144.87(4) . . ?
C25B Ca1B C20B 26.35(4) . . ?
C42B O1B C39B 105.35(11) . . ?
C42B O1B Ca1B 130.48(9) . . ?
C39B O1B Ca1B 122.96(8) . . ?
C46B O2B C43B 105.13(12) . . ?
C46B O2B Ca1B 123.55(9) . . ?
C43B O2B Ca1B 127.67(9) . . ?
C1B N1B C14B 114.03(12) . . ?
C1B N1B C15B 109.27(12) . . ?
C14B N1B C15B 108.54(13) . . ?
C1B N1B Ca1B 94.05(8) . . ?
C14B N1B Ca1B 103.11(9) . . ?
C15B N1B Ca1B 127.40(10) . . ?
C13B N2B C18B 115.87(15) . . ?
C13B N2B C19B 112.91(13) . . ?
C18B N2B C19B 110.39(15) . . ?
C20B N3B C33B 109.69(11) . . ?
C20B N3B C34B 114.09(12) . . ?
C33B N3B C34B 107.09(12) . . ?
C20B N3B Ca1B 99.10(8) . . ?
C33B N3B Ca1B 118.92(9) . . ?
C34B N3B Ca1B 108.11(9) . . ?
C32B N4B C37B 116.24(14) . . ?
C32B N4B C38B 112.99(13) . . ?
C37B N4B C38B 110.81(14) . . ?
C2B C1B C6B 121.13(13) . . ?
C2B C1B N1B 121.48(13) . . ?
C6B C1B N1B 117.36(12) . . ?
C2B C1B Ca1B 139.19(10) . . ?
C6B C1B Ca1B 76.46(8) . . ?
N1B C1B Ca1B 57.59(7) . . ?
C3B C2B C1B 121.57(14) . . ?
C3B C2B H2B 119.2 . . ?
C1B C2B H2B 119.2 . . ?
C2B C3B C4B 119.53(13) . . ?
C2B C3B H3B 120.2 . . ?
C4B C3B H3B 120.2 . . ?
C5B C4B C3B 118.97(14) . . ?
C5B C4B C16B 121.05(13) . . ?
C3B C4B C16B 119.96(13) . . ?
C4B C5B C6B 123.63(13) . . ?
C4B C5B H5B 118.2 . . ?
C6B C5B H5B 118.2 . . ?
C5B C6B C1B 115.08(12) . . ?
C5B C6B C7B 124.05(13) . . ?
C1B C6B C7B 120.84(13) . . ?
C5B C6B Ca1B 142.53(10) . . ?
C1B C6B Ca1B 76.58(8) . . ?
C7B C6B Ca1B 58.41(7) . . ?
C6B C7B C8B 125.03(13) . . ?
C6B C7B Ca1B 93.37(8) . . ?
C8B C7B Ca1B 117.83(10) . . ?
C6B C7B H7B 114.8(9) . . ?
C8B C7B H7B 113.4(9) . . ?
Ca1B C7B H7B 82.4(9) . . ?
C9B C8B C13B 116.29(14) . . ?
C9B C8B C7B 123.28(13) . . ?
C13B C8B C7B 120.35(15) . . ?
C10B C9B C8B 124.07(15) . . ?
C10B C9B H9B 118.0 . . ?
C8B C9B H9B 118.0 . . ?
C11B C10B C9B 117.84(17) . . ?
C11B C10B C17B 121.05(15) . . ?
C9B C10B C17B 121.08(16) . . ?
C12B C11B C10B 120.26(15) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C11B C12B C13B 122.17(15) . . ?
C11B C12B H12B 118.9 . . ?
C13B C12B H12B 118.9 . . ?
C12B C13B N2B 122.40(15) . . ?
C12B C13B C8B 119.25(16) . . ?
N2B C13B C8B 118.34(14) . . ?
N1B C14B H14D 109.5 . . ?
N1B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N1B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N1B C15B H15D 109.5 . . ?
N1B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N1B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C4B C16B H16D 109.5 . . ?
C4B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C4B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C10B C17B H17D 109.5 . . ?
C10B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C10B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N2B C18B H18D 109.5 . . ?
N2B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
N2B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N2B C19B H19D 109.5 . . ?
N2B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
N2B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B C25B 121.06(14) . . ?
C21B C20B N3B 121.58(13) . . ?
C25B C20B N3B 117.36(12) . . ?
C21B C20B Ca1B 142.87(10) . . ?
C25B C20B Ca1B 76.69(8) . . ?
N3B C20B Ca1B 53.52(6) . . ?
C20B C21B C22B 121.43(15) . . ?
C20B C21B H21B 119.3 . . ?
C22B C21B H21B 119.3 . . ?
C23B C22B C21B 119.74(14) . . ?
C23B C22B H22B 120.1 . . ?
C21B C22B H22B 120.1 . . ?
C22B C23B C24B 118.92(15) . . ?
C22B C23B C35B 120.80(16) . . ?
C24B C23B C35B 120.20(17) . . ?
C23B C24B C25B 123.80(15) . . ?
C23B C24B H24B 118.1 . . ?
C25B C24B H24B 118.1 . . ?
C24B C25B C20B 115.04(13) . . ?
C24B C25B C26B 122.78(13) . . ?
C20B C25B C26B 122.17(13) . . ?
C24B C25B Ca1B 145.00(10) . . ?
C20B C25B Ca1B 76.96(8) . . ?
C26B C25B Ca1B 56.67(7) . . ?
C27B C26B C25B 123.67(13) . . ?
C27B C26B Ca1B 115.69(10) . . ?
C25B C26B Ca1B 95.73(8) . . ?
C27B C26B H26B 114.8(10) . . ?
C25B C26B H26B 114.7(10) . . ?
Ca1B C26B H26B 82.5(10) . . ?
C28B C27B C32B 115.75(13) . . ?
C28B C27B C26B 122.11(13) . . ?
C32B C27B C26B 121.94(14) . . ?
C29B C28B C27B 124.36(14) . . ?
C29B C28B H28B 117.8 . . ?
C27B C28B H28B 117.8 . . ?
C28B C29B C30B 118.03(16) . . ?
C28B C29B C36B 120.48(15) . . ?
C30B C29B C36B 121.49(16) . . ?
C31B C30B C29B 119.96(16) . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C32B 122.06(15) . . ?
C30B C31B H31B 119.0 . . ?
C32B C31B H31B 119.0 . . ?
C31B C32B N4B 122.24(14) . . ?
C31B C32B C27B 119.64(15) . . ?
N4B C32B C27B 118.11(13) . . ?
N3B C33B H33D 109.5 . . ?
N3B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
N3B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N3B C34B H34D 109.5 . . ?
N3B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
N3B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C23B C35B H35D 109.5 . . ?
C23B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C23B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C29B C36B H36D 109.5 . . ?
C29B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C29B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N4B C37B H37D 109.5 . . ?
N4B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
N4B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
N4B C38B H38D 109.5 . . ?
N4B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
N4B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
O1B C39B C40B 105.70(12) . . ?
O1B C39B H39C 110.6 . . ?
C40B C39B H39C 110.6 . . ?
O1B C39B H39D 110.6 . . ?
C40B C39B H39D 110.6 . . ?
H39C C39B H39D 108.7 . . ?
C39B C40B C41B 104.73(14) . . ?
C39B C40B H40C 110.8 . . ?
C41B C40B H40C 110.8 . . ?
C39B C40B H40D 110.8 . . ?
C41B C40B H40D 110.8 . . ?
H40C C40B H40D 108.9 . . ?
C42B C41B C40B 103.95(13) . . ?
C42B C41B H41C 111.0 . . ?
C40B C41B H41C 111.0 . . ?
C42B C41B H41D 111.0 . . ?
C40B C41B H41D 111.0 . . ?
H41C C41B H41D 109.0 . . ?
O1B C42B C41B 103.85(12) . . ?
O1B C42B H42C 111.0 . . ?
C41B C42B H42C 111.0 . . ?
O1B C42B H42D 111.0 . . ?
C41B C42B H42D 111.0 . . ?
H42C C42B H42D 109.0 . . ?
O2B C43B C44B 105.43(13) . . ?
O2B C43B H43C 110.7 . . ?
C44B C43B H43C 110.7 . . ?
O2B C43B H43D 110.7 . . ?
C44B C43B H43D 110.7 . . ?
H43C C43B H43D 108.8 . . ?
C45B C44B C43B 104.78(14) . . ?
C45B C44B H44C 110.8 . . ?
C43B C44B H44C 110.8 . . ?
C45B C44B H44D 110.8 . . ?
C43B C44B H44D 110.8 . . ?
H44C C44B H44D 108.9 . . ?
C46B C45B C44B 104.16(15) . . ?
C46B C45B H45C 110.9 . . ?
C44B C45B H45C 110.9 . . ?
C46B C45B H45D 110.9 . . ?
C44B C45B H45D 110.9 . . ?
H45C C45B H45D 108.9 . . ?
O2B C46B C45B 104.65(13) . . ?
O2B C46B H46C 110.8 . . ?
C45B C46B H46C 110.8 . . ?
O2B C46B H46D 110.8 . . ?
C45B C46B H46D 110.8 . . ?
H46C C46B H46D 108.9 . . ?

_refine_diff_density_max         0.759
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_3-smbtlm
_database_code_depnum_ccdc_archive 'CCDC 1971381'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-05-12 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         'C38 H50 N4 Sm'
_chemical_formula_sum            'C38 H50 N4 Sm'
_chemical_formula_weight         713.17

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'
Sm Sm -0.1638 3.4418 '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                   12.20130(10)
_cell_length_b                   14.20510(10)
_cell_length_c                   20.2786(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.9410(10)
_cell_angle_gamma                90
_cell_volume                     3471.99(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37146
_cell_measurement_theta_min      3.3650
_cell_measurement_theta_max      32.3720

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.722
_shelx_estimated_absorpt_T_min   0.546
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.37.35. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84557
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10133
_reflns_number_gt                9121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis Pro 1.171.37.35'
_computing_cell_refinement       'CrysAlis Pro 1.171.37.35'
_computing_data_reduction        'CrysAlis Pro 1.171.37.35'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+2.4319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         10133
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0469
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.73077(2) 0.30586(2) 0.69095(2) 0.01222(2) Uani 1 1 d . . . . .
N1 N 0.72233(11) 0.18743(9) 0.80215(7) 0.0179(3) Uani 1 1 d . . . . .
N2 N 0.57312(11) 0.31261(9) 0.57674(7) 0.0168(2) Uani 1 1 d . . . . .
C1 C 0.61237(13) 0.22890(11) 0.79102(7) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.57156(14) 0.28259(11) 0.83927(8) 0.0204(3) Uani 1 1 d . . . . .
H2A H 0.616035 0.290624 0.881688 0.025 Uiso 1 1 calc R U . . .
C3 C 0.46752(15) 0.32478(11) 0.82712(8) 0.0217(3) Uani 1 1 d . . . . .
H3A H 0.441826 0.361398 0.860821 0.026 Uiso 1 1 calc R U . . .
C4 C 0.40107(13) 0.31305(10) 0.76515(8) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.44060(12) 0.25954(10) 0.71662(8) 0.0157(3) Uani 1 1 d . . . . .
H5A H 0.395140 0.253403 0.674344 0.019 Uiso 1 1 calc R U . . .
C6 C 0.54574(12) 0.21319(10) 0.72665(7) 0.0136(3) Uani 1 1 d . . . . .
C7 C 0.58518(12) 0.16049(10) 0.67495(7) 0.0142(3) Uani 1 1 d . . . . .
H7A H 0.6283(18) 0.1038(15) 0.6889(10) 0.028(5) Uiso 1 1 d . . . . .
C8 C 0.51509(12) 0.15372(10) 0.60891(7) 0.0136(3) Uani 1 1 d . . . . .
C9 C 0.45571(12) 0.07059(11) 0.58946(8) 0.0161(3) Uani 1 1 d . . . . .
H9A H 0.463694 0.018702 0.619370 0.019 Uiso 1 1 calc R U . . .
C10 C 0.38591(12) 0.06058(11) 0.52862(8) 0.0178(3) Uani 1 1 d . . . . .
C11 C 0.37371(13) 0.13727(12) 0.48534(8) 0.0203(3) Uani 1 1 d . . . . .
H11A H 0.324452 0.133246 0.444272 0.024 Uiso 1 1 calc R U . . .
C12 C 0.43323(13) 0.21989(12) 0.50186(8) 0.0193(3) Uani 1 1 d . . . . .
H12A H 0.425121 0.271282 0.471518 0.023 Uiso 1 1 calc R U . . .
C13 C 0.50449(12) 0.22807(11) 0.56232(7) 0.0154(3) Uani 1 1 d . . . . .
C14 C 0.71911(15) 0.08538(12) 0.81451(9) 0.0243(3) Uani 1 1 d . . . . .
H14A H 0.791683 0.057814 0.811189 0.036 Uiso 1 1 calc R U . . .
H14B H 0.662356 0.056233 0.781265 0.036 Uiso 1 1 calc R U . . .
H14C H 0.701166 0.074177 0.859311 0.036 Uiso 1 1 calc R U . . .
C15 C 0.79959(15) 0.23086(13) 0.85659(9) 0.0247(3) Uani 1 1 d . . . . .
H15A H 0.873998 0.204582 0.857144 0.037 Uiso 1 1 calc R U . . .
H15B H 0.774585 0.217867 0.899325 0.037 Uiso 1 1 calc R U . . .
H15C H 0.801670 0.299051 0.849563 0.037 Uiso 1 1 calc R U . . .
C16 C 0.28531(14) 0.35329(12) 0.75236(10) 0.0256(3) Uani 1 1 d . . . . .
H16A H 0.282388 0.410592 0.778949 0.038 Uiso 1 1 calc R U . . .
H16B H 0.232791 0.306943 0.764970 0.038 Uiso 1 1 calc R U . . .
H16C H 0.265535 0.368490 0.704863 0.038 Uiso 1 1 calc R U . . .
C17 C 0.32615(14) -0.03110(12) 0.51058(8) 0.0230(3) Uani 1 1 d . . . . .
H17A H 0.268622 -0.021492 0.471717 0.035 Uiso 1 1 calc R U . . .
H17B H 0.291777 -0.052976 0.548394 0.035 Uiso 1 1 calc R U . . .
H17C H 0.379238 -0.078349 0.499919 0.035 Uiso 1 1 calc R U . . .
C18 C 0.64783(14) 0.32395(13) 0.52642(9) 0.0244(3) Uani 1 1 d . . . . .
H18A H 0.701266 0.374340 0.540424 0.037 Uiso 1 1 calc R U . . .
H18B H 0.604033 0.340151 0.483223 0.037 Uiso 1 1 calc R U . . .
H18C H 0.687707 0.264891 0.522275 0.037 Uiso 1 1 calc R U . . .
C19 C 0.50550(15) 0.39814(12) 0.57736(9) 0.0248(3) Uani 1 1 d . . . . .
H19A H 0.554059 0.452263 0.589956 0.037 Uiso 1 1 calc R U . . .
H19B H 0.454264 0.390651 0.609726 0.037 Uiso 1 1 calc R U . . .
H19C H 0.463087 0.408528 0.532810 0.037 Uiso 1 1 calc R U . . .
N3 N 0.70084(10) 0.50149(9) 0.70734(7) 0.0152(2) Uani 1 1 d . . . . .
N4 N 0.92572(11) 0.22277(10) 0.67338(7) 0.0205(3) Uani 1 1 d . . . . .
C20 C 0.79917(12) 0.47996(10) 0.75461(8) 0.0146(3) Uani 1 1 d . . . . .
C21 C 0.80387(13) 0.49229(11) 0.82327(8) 0.0176(3) Uani 1 1 d . . . . .
H21A H 0.742779 0.520519 0.839585 0.021 Uiso 1 1 calc R U . . .
C22 C 0.89593(13) 0.46422(11) 0.86849(8) 0.0202(3) Uani 1 1 d . . . . .
H22A H 0.897835 0.473708 0.915026 0.024 Uiso 1 1 calc R U . . .
C23 C 0.98583(13) 0.42177(11) 0.84447(8) 0.0199(3) Uani 1 1 d . . . . .
C24 C 0.98319(12) 0.41199(11) 0.77639(8) 0.0177(3) Uani 1 1 d . . . . .
H24A H 1.045323 0.383794 0.761205 0.021 Uiso 1 1 calc R U . . .
C25 C 0.89266(12) 0.44173(10) 0.72752(8) 0.0143(3) Uani 1 1 d . . . . .
C26 C 0.88920(12) 0.42632(10) 0.65776(8) 0.0149(3) Uani 1 1 d . . . . .
H26A H 0.8502(15) 0.4688(13) 0.6284(9) 0.015(4) Uiso 1 1 d . . . . .
C27 C 0.97889(12) 0.37717(11) 0.63044(8) 0.0162(3) Uani 1 1 d . . . . .
C28 C 1.04445(13) 0.42582(12) 0.59005(8) 0.0196(3) Uani 1 1 d . . . . .
H28A H 1.031257 0.491123 0.582430 0.024 Uiso 1 1 calc R U . . .
C29 C 1.12770(13) 0.38270(13) 0.56076(8) 0.0233(3) Uani 1 1 d . . . . .
C30 C 1.14953(14) 0.28771(14) 0.57368(9) 0.0265(4) Uani 1 1 d . . . . .
H30A H 1.207726 0.257424 0.555710 0.032 Uiso 1 1 calc R U . . .
C31 C 1.08639(14) 0.23718(13) 0.61278(9) 0.0250(3) Uani 1 1 d . . . . .
H31A H 1.101992 0.172420 0.621381 0.030 Uiso 1 1 calc R U . . .
C32 C 1.00006(13) 0.28020(11) 0.63973(8) 0.0183(3) Uani 1 1 d . . . . .
C33 C 0.71136(14) 0.59048(11) 0.67109(9) 0.0220(3) Uani 1 1 d . . . . .
H33A H 0.652706 0.593895 0.632220 0.033 Uiso 1 1 calc R U . . .
H33B H 0.784000 0.592711 0.656221 0.033 Uiso 1 1 calc R U . . .
H33C H 0.704360 0.643842 0.700778 0.033 Uiso 1 1 calc R U . . .
C34 C 0.59773(12) 0.50531(11) 0.73676(8) 0.0193(3) Uani 1 1 d . . . . .
H34A H 0.534158 0.512892 0.701165 0.029 Uiso 1 1 calc R U . . .
H34B H 0.601013 0.558773 0.767550 0.029 Uiso 1 1 calc R U . . .
H34C H 0.589519 0.446797 0.761129 0.029 Uiso 1 1 calc R U . . .
C35 C 1.08357(15) 0.38618(14) 0.89294(9) 0.0297(4) Uani 1 1 d . . . . .
H35A H 1.085963 0.418421 0.935869 0.045 Uiso 1 1 calc R U . . .
H35B H 1.152311 0.398772 0.875115 0.045 Uiso 1 1 calc R U . . .
H35C H 1.075875 0.318251 0.899312 0.045 Uiso 1 1 calc R U . . .
C36 C 1.19374(15) 0.43907(16) 0.51716(10) 0.0330(4) Uani 1 1 d . . . . .
H36A H 1.153875 0.497300 0.502940 0.050 Uiso 1 1 calc R U . . .
H36B H 1.203508 0.401847 0.477801 0.050 Uiso 1 1 calc R U . . .
H36C H 1.266568 0.454533 0.542529 0.050 Uiso 1 1 calc R U . . .
C37 C 0.98559(15) 0.17353(12) 0.73266(9) 0.0253(3) Uani 1 1 d . . . . .
H37A H 0.932910 0.136055 0.753546 0.038 Uiso 1 1 calc R U . . .
H37B H 1.021379 0.219960 0.764730 0.038 Uiso 1 1 calc R U . . .
H37C H 1.042072 0.131992 0.718920 0.038 Uiso 1 1 calc R U . . .
C38 C 0.87053(15) 0.15141(12) 0.62599(10) 0.0277(4) Uani 1 1 d . . . . .
H38A H 0.815543 0.116869 0.646962 0.042 Uiso 1 1 calc R U . . .
H38B H 0.926121 0.107351 0.614132 0.042 Uiso 1 1 calc R U . . .
H38C H 0.833479 0.182903 0.585595 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 C7 2.7103(14) . ?
Sm1 N4 2.7279(13) . ?
Sm1 C26 2.7427(14) . ?
Sm1 N2 2.7727(13) . ?
Sm1 C25 2.7787(14) . ?
Sm1 C6 2.8039(14) . ?
Sm1 N1 2.8280(13) . ?
Sm1 N3 2.8292(12) . ?
Sm1 C20 2.8539(14) . ?
Sm1 C1 2.8829(15) . ?
N1 C1 1.450(2) . ?
N1 C15 1.471(2) . ?
N1 C14 1.473(2) . ?
N2 C13 1.4671(19) . ?
N2 C19 1.470(2) . ?
N2 C18 1.479(2) . ?
C1 C2 1.392(2) . ?
C1 C6 1.444(2) . ?
C2 C3 1.391(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.396(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(2) . ?
C4 C16 1.508(2) . ?
C5 C6 1.428(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.431(2) . ?
C7 C8 1.476(2) . ?
C7 H7A 0.98(2) . ?
C8 C9 1.409(2) . ?
C8 C13 1.410(2) . ?
C9 C10 1.393(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(2) . ?
C10 C17 1.510(2) . ?
C11 C12 1.393(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N3 C20 1.4473(19) . ?
N3 C34 1.4747(19) . ?
N3 C33 1.478(2) . ?
N4 C32 1.465(2) . ?
N4 C37 1.482(2) . ?
N4 C38 1.484(2) . ?
C20 C21 1.396(2) . ?
C20 C25 1.4465(19) . ?
C21 C22 1.393(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.404(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(2) . ?
C23 C35 1.510(2) . ?
C24 C25 1.428(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.426(2) . ?
C26 C27 1.477(2) . ?
C26 H26A 0.925(19) . ?
C27 C32 1.409(2) . ?
C27 C28 1.411(2) . ?
C28 C29 1.395(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(3) . ?
C29 C36 1.514(2) . ?
C30 C31 1.388(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.400(2) . ?
C31 H31A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C7 Sm1 N4 102.90(4) . . ?
C7 Sm1 C26 156.90(4) . . ?
N4 Sm1 C26 64.90(4) . . ?
C7 Sm1 N2 64.51(4) . . ?
N4 Sm1 N2 114.31(4) . . ?
C26 Sm1 N2 101.38(4) . . ?
C7 Sm1 C25 170.62(4) . . ?
N4 Sm1 C25 74.77(4) . . ?
C26 Sm1 C25 29.92(4) . . ?
N2 Sm1 C25 124.82(4) . . ?
C7 Sm1 C6 30.02(4) . . ?
N4 Sm1 C6 125.73(4) . . ?
C26 Sm1 C6 169.34(4) . . ?
N2 Sm1 C6 75.52(4) . . ?
C25 Sm1 C6 145.55(4) . . ?
C7 Sm1 N1 62.47(4) . . ?
N4 Sm1 N1 89.28(4) . . ?
C26 Sm1 N1 132.94(4) . . ?
N2 Sm1 N1 125.45(4) . . ?
C25 Sm1 N1 108.23(4) . . ?
C6 Sm1 N1 51.99(4) . . ?
C7 Sm1 N3 131.93(4) . . ?
N4 Sm1 N3 124.85(4) . . ?
C26 Sm1 N3 61.63(4) . . ?
N2 Sm1 N3 88.78(4) . . ?
C25 Sm1 N3 52.10(4) . . ?
C6 Sm1 N3 107.88(4) . . ?
N1 Sm1 N3 117.98(4) . . ?
C7 Sm1 C20 148.71(4) . . ?
N4 Sm1 C20 103.56(4) . . ?
C26 Sm1 C20 53.32(4) . . ?
N2 Sm1 C20 117.65(4) . . ?
C25 Sm1 C20 29.72(4) . . ?
C6 Sm1 C20 118.72(4) . . ?
N1 Sm1 C20 101.48(4) . . ?
N3 Sm1 C20 29.50(4) . . ?
C7 Sm1 C1 53.45(4) . . ?
N4 Sm1 C1 118.06(4) . . ?
C26 Sm1 C1 149.17(4) . . ?
N2 Sm1 C1 104.04(4) . . ?
C25 Sm1 C1 119.25(4) . . ?
C6 Sm1 C1 29.37(4) . . ?
N1 Sm1 C1 29.40(4) . . ?
N3 Sm1 C1 101.64(4) . . ?
C20 Sm1 C1 98.83(4) . . ?
C1 N1 C15 114.57(13) . . ?
C1 N1 C14 112.20(13) . . ?
C15 N1 C14 108.41(13) . . ?
C1 N1 Sm1 77.40(8) . . ?
C15 N1 Sm1 104.50(9) . . ?
C14 N1 Sm1 136.60(10) . . ?
C13 N2 C19 112.00(13) . . ?
C13 N2 C18 110.22(12) . . ?
C19 N2 C18 108.83(13) . . ?
C13 N2 Sm1 116.01(9) . . ?
C19 N2 Sm1 109.81(10) . . ?
C18 N2 Sm1 99.09(9) . . ?
C2 C1 C6 120.49(14) . . ?
C2 C1 N1 122.44(14) . . ?
C6 C1 N1 117.07(13) . . ?
C2 C1 Sm1 124.06(10) . . ?
C6 C1 Sm1 72.28(8) . . ?
N1 C1 Sm1 73.20(8) . . ?
C3 C2 C1 121.87(15) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 119.64(15) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 119.12(15) . . ?
C5 C4 C16 120.33(15) . . ?
C3 C4 C16 120.46(15) . . ?
C4 C5 C6 123.71(14) . . ?
C4 C5 H5A 118.1 . . ?
C6 C5 H5A 118.1 . . ?
C5 C6 C7 122.25(14) . . ?
C5 C6 C1 115.12(13) . . ?
C7 C6 C1 122.48(13) . . ?
C5 C6 Sm1 119.23(9) . . ?
C7 C6 Sm1 71.37(8) . . ?
C1 C6 Sm1 78.35(8) . . ?
C6 C7 C8 119.05(13) . . ?
C6 C7 Sm1 78.61(8) . . ?
C8 C7 Sm1 115.78(9) . . ?
C6 C7 H7A 116.5(12) . . ?
C8 C7 H7A 114.7(12) . . ?
Sm1 C7 H7A 106.2(12) . . ?
C9 C8 C13 116.78(13) . . ?
C9 C8 C7 120.59(13) . . ?
C13 C8 C7 122.63(13) . . ?
C10 C9 C8 123.39(14) . . ?
C10 C9 H9A 118.3 . . ?
C8 C9 H9A 118.3 . . ?
C11 C10 C9 117.97(14) . . ?
C11 C10 C17 121.47(14) . . ?
C9 C10 C17 120.56(15) . . ?
C10 C11 C12 120.45(15) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C13 120.83(15) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C8 120.46(14) . . ?
C12 C13 N2 120.16(14) . . ?
C8 C13 N2 119.32(13) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 N3 C34 114.28(12) . . ?
C20 N3 C33 112.52(12) . . ?
C34 N3 C33 108.38(12) . . ?
C20 N3 Sm1 76.19(7) . . ?
C34 N3 Sm1 102.56(9) . . ?
C33 N3 Sm1 139.37(10) . . ?
C32 N4 C37 112.21(13) . . ?
C32 N4 C38 109.28(14) . . ?
C37 N4 C38 108.65(14) . . ?
C32 N4 Sm1 115.81(9) . . ?
C37 N4 Sm1 115.36(10) . . ?
C38 N4 Sm1 93.61(9) . . ?
C21 C20 C25 120.89(14) . . ?
C21 C20 N3 122.38(13) . . ?
C25 C20 N3 116.70(13) . . ?
C21 C20 Sm1 121.59(10) . . ?
C25 C20 Sm1 72.26(8) . . ?
N3 C20 Sm1 74.30(7) . . ?
C22 C21 C20 121.64(14) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 119.22(15) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C24 C23 C22 119.43(15) . . ?
C24 C23 C35 120.66(15) . . ?
C22 C23 C35 119.91(15) . . ?
C23 C24 C25 123.94(14) . . ?
C23 C24 H24A 118.0 . . ?
C25 C24 H24A 118.0 . . ?
C26 C25 C24 122.91(13) . . ?
C26 C25 C20 122.07(13) . . ?
C24 C25 C20 114.71(13) . . ?
C26 C25 Sm1 73.64(8) . . ?
C24 C25 Sm1 114.88(10) . . ?
C20 C25 Sm1 78.02(8) . . ?
C25 C26 C27 122.38(13) . . ?
C25 C26 Sm1 76.44(8) . . ?
C27 C26 Sm1 112.87(10) . . ?
C25 C26 H26A 118.0(12) . . ?
C27 C26 H26A 113.9(12) . . ?
Sm1 C26 H26A 104.7(12) . . ?
C32 C27 C28 116.60(14) . . ?
C32 C27 C26 122.91(13) . . ?
C28 C27 C26 120.40(14) . . ?
C29 C28 C27 123.21(16) . . ?
C29 C28 H28A 118.4 . . ?
C27 C28 H28A 118.4 . . ?
C30 C29 C28 118.42(16) . . ?
C30 C29 C36 121.24(16) . . ?
C28 C29 C36 120.32(17) . . ?
C31 C30 C29 120.11(15) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 121.01(16) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C31 C32 C27 120.53(15) . . ?
C31 C32 N4 119.77(14) . . ?
C27 C32 N4 119.53(13) . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.069



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

data_4-cacnn
_database_code_depnum_ccdc_archive 'CCDC 1971382'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-05-12 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         'C38 H50 Ca N4'
_chemical_formula_sum            'C38 H50 Ca N4'
_chemical_formula_weight         602.90

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'

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

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

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

_cell_length_a                   8.9015(3)
_cell_length_b                   10.2113(4)
_cell_length_c                   19.5830(8)
_cell_angle_alpha                97.879(3)
_cell_angle_beta                 99.594(3)
_cell_angle_gamma                99.571(3)
_cell_volume                     1705.65(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4159
_cell_measurement_theta_min      3.4120
_cell_measurement_theta_max      29.8450

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.215
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.38.46. Numerical absorption correction
based on gaussian integration over a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26185
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7880
_reflns_number_gt                5023
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis Pro 1.171.38.46'
_computing_cell_refinement       'CrysAlis Pro 1.171.38.46'
_computing_data_reduction        'CrysAlis Pro 1.171.38.46'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7880
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.77900(7) 0.56746(6) 0.76212(3) 0.01794(17) Uani 1 1 d . . . . .
N1 N 0.6148(3) 0.6342(2) 0.86181(12) 0.0185(5) Uani 1 1 d . . . . .
N2 N 0.7056(3) 0.3965(3) 0.64246(12) 0.0219(6) Uani 1 1 d . . . . .
C1 C 0.5612(3) 0.4891(3) 0.84959(15) 0.0168(6) Uani 1 1 d . . . . .
C2 C 0.5659(3) 0.4157(3) 0.90455(15) 0.0205(7) Uani 1 1 d . . . . .
H2A H 0.599511 0.461913 0.951580 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5225(3) 0.2763(3) 0.89189(16) 0.0213(7) Uani 1 1 d . . . . .
H3A H 0.523918 0.228063 0.930111 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4771(3) 0.2076(3) 0.82367(15) 0.0194(6) Uani 1 1 d . . . . .
C5 C 0.4690(3) 0.2804(3) 0.76855(15) 0.0174(6) Uani 1 1 d . . . . .
H5A H 0.439288 0.231855 0.721892 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5025(3) 0.4232(3) 0.77820(14) 0.0158(6) Uani 1 1 d . . . . .
C7 C 0.4872(3) 0.4975(3) 0.72019(15) 0.0182(6) Uani 1 1 d . . . . .
H7A H 0.444(4) 0.576(3) 0.7287(14) 0.020(8) Uiso 1 1 d . . . . .
C8 C 0.4354(3) 0.4194(3) 0.64855(15) 0.0188(6) Uani 1 1 d . . . . .
C9 C 0.2800(4) 0.3962(3) 0.61236(15) 0.0232(7) Uani 1 1 d . . . . .
H9A H 0.207593 0.436252 0.634473 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2277(4) 0.3186(3) 0.54660(16) 0.0257(7) Uani 1 1 d . . . . .
C11 C 0.3303(4) 0.2584(3) 0.51425(16) 0.0268(7) Uani 1 1 d . . . . .
H11A H 0.295086 0.201254 0.469899 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4868(4) 0.2814(3) 0.54683(16) 0.0256(7) Uani 1 1 d . . . . .
H12A H 0.558167 0.241060 0.524125 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5381(3) 0.3627(3) 0.61190(15) 0.0207(7) Uani 1 1 d . . . . .
C14 C 0.7285(4) 0.6873(3) 0.92797(15) 0.0233(7) Uani 1 1 d . . . . .
H14A H 0.676480 0.679615 0.967995 0.035 Uiso 1 1 calc R U . . .
H14B H 0.772489 0.782221 0.928742 0.035 Uiso 1 1 calc R U . . .
H14C H 0.811811 0.635366 0.931038 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4836(3) 0.7054(3) 0.86197(16) 0.0231(7) Uani 1 1 d . . . . .
H15A H 0.434462 0.688465 0.901940 0.035 Uiso 1 1 calc R U . . .
H15B H 0.407487 0.672649 0.818121 0.035 Uiso 1 1 calc R U . . .
H15C H 0.521777 0.802384 0.865941 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4295(4) 0.0557(3) 0.80827(16) 0.0263(7) Uani 1 1 d . . . . .
H16A H 0.448901 0.019664 0.852106 0.039 Uiso 1 1 calc R U . . .
H16B H 0.489972 0.018620 0.775548 0.039 Uiso 1 1 calc R U . . .
H16C H 0.318662 0.030381 0.787192 0.039 Uiso 1 1 calc R U . . .
C17 C 0.0580(4) 0.2946(4) 0.51107(18) 0.0367(9) Uani 1 1 d . . . . .
H17A H 0.045112 0.248293 0.462605 0.055 Uiso 1 1 calc R U . . .
H17B H 0.024378 0.381267 0.510880 0.055 Uiso 1 1 calc R U . . .
H17C H -0.005159 0.238855 0.536794 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7683(4) 0.2744(3) 0.65099(17) 0.0322(8) Uani 1 1 d . . . . .
H18A H 0.749586 0.215417 0.605302 0.048 Uiso 1 1 calc R U . . .
H18B H 0.716924 0.227002 0.683619 0.048 Uiso 1 1 calc R U . . .
H18C H 0.880209 0.299269 0.669739 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7862(4) 0.4725(4) 0.59541(17) 0.0304(8) Uani 1 1 d . . . . .
H19A H 0.770136 0.416221 0.549089 0.046 Uiso 1 1 calc R U . . .
H19B H 0.897572 0.497310 0.615414 0.046 Uiso 1 1 calc R U . . .
H19C H 0.744131 0.554330 0.590632 0.046 Uiso 1 1 calc R U . . .
N3 N 0.9971(3) 0.4259(2) 0.81365(13) 0.0204(6) Uani 1 1 d . . . . .
N4 N 0.8191(3) 0.8229(2) 0.74132(13) 0.0217(6) Uani 1 1 d . . . . .
C20 C 1.0574(3) 0.5572(3) 0.85664(15) 0.0184(6) Uani 1 1 d . . . . .
C21 C 1.0934(3) 0.5759(3) 0.92939(16) 0.0242(7) Uani 1 1 d . . . . .
H21A H 1.081689 0.499622 0.952237 0.029 Uiso 1 1 calc R U . . .
C22 C 1.1459(4) 0.7024(4) 0.96945(16) 0.0264(7) Uani 1 1 d . . . . .
H22A H 1.169989 0.712307 1.019229 0.032 Uiso 1 1 calc R U . . .
C23 C 1.1635(3) 0.8157(3) 0.93687(16) 0.0248(7) Uani 1 1 d . . . . .
C24 C 1.1335(3) 0.7971(3) 0.86458(15) 0.0197(6) Uani 1 1 d . . . . .
H24A H 1.147801 0.874867 0.842925 0.024 Uiso 1 1 calc R U . . .
C25 C 1.0825(3) 0.6695(3) 0.82007(15) 0.0175(6) Uani 1 1 d . . . . .
C26 C 1.0532(3) 0.6528(3) 0.74477(15) 0.0170(6) Uani 1 1 d . . . . .
H26A H 1.083(4) 0.580(4) 0.7191(16) 0.032(10) Uiso 1 1 d . . . . .
C27 C 1.0635(3) 0.7704(3) 0.70879(15) 0.0186(6) Uani 1 1 d . . . . .
C28 C 1.1801(3) 0.7993(3) 0.66993(14) 0.0194(6) Uani 1 1 d . . . . .
H28A H 1.250884 0.739670 0.666518 0.023 Uiso 1 1 calc R U . . .
C29 C 1.1976(4) 0.9104(3) 0.63609(15) 0.0233(7) Uani 1 1 d . . . . .
C30 C 1.0960(4) 0.9991(3) 0.64204(16) 0.0261(7) Uani 1 1 d . . . . .
H30A H 1.108914 1.078498 0.621710 0.031 Uiso 1 1 calc R U . . .
C31 C 0.9756(4) 0.9711(3) 0.67777(16) 0.0263(7) Uani 1 1 d . . . . .
H31A H 0.905043 1.031098 0.680689 0.032 Uiso 1 1 calc R U . . .
C32 C 0.9558(3) 0.8566(3) 0.70958(15) 0.0205(7) Uani 1 1 d . . . . .
C33 C 1.1235(3) 0.3668(3) 0.78843(16) 0.0234(7) Uani 1 1 d . . . . .
H33A H 1.193385 0.347680 0.828495 0.035 Uiso 1 1 calc R U . . .
H33B H 1.181875 0.430647 0.764781 0.035 Uiso 1 1 calc R U . . .
H33C H 1.078594 0.282905 0.755348 0.035 Uiso 1 1 calc R U . . .
C34 C 0.9115(4) 0.3280(3) 0.84842(17) 0.0290(8) Uani 1 1 d . . . . .
H34A H 0.984050 0.301757 0.885093 0.043 Uiso 1 1 calc R U . . .
H34B H 0.858921 0.248091 0.813754 0.043 Uiso 1 1 calc R U . . .
H34C H 0.834239 0.368619 0.869628 0.043 Uiso 1 1 calc R U . . .
C35 C 1.2205(5) 0.9554(4) 0.97993(18) 0.0395(9) Uani 1 1 d . . . . .
H35A H 1.145318 0.976049 1.009116 0.059 Uiso 1 1 calc R U . . .
H35B H 1.231910 1.021551 0.948409 0.059 Uiso 1 1 calc R U . . .
H35C H 1.321125 0.958974 1.010144 0.059 Uiso 1 1 calc R U . . .
C36 C 1.3259(4) 0.9371(4) 0.59513(17) 0.0304(8) Uani 1 1 d . . . . .
H36A H 1.281026 0.946056 0.547173 0.046 Uiso 1 1 calc R U . . .
H36B H 1.381455 0.861875 0.593527 0.046 Uiso 1 1 calc R U . . .
H36C H 1.398304 1.020559 0.618109 0.046 Uiso 1 1 calc R U . . .
C37 C 0.8198(4) 0.9237(3) 0.80309(16) 0.0280(7) Uani 1 1 d . . . . .
H37A H 0.819322 1.012013 0.788841 0.042 Uiso 1 1 calc R U . . .
H37B H 0.913292 0.928820 0.838563 0.042 Uiso 1 1 calc R U . . .
H37C H 0.727448 0.897355 0.822876 0.042 Uiso 1 1 calc R U . . .
C38 C 0.6740(4) 0.8152(3) 0.68996(17) 0.0274(7) Uani 1 1 d . . . . .
H38A H 0.671247 0.903772 0.676338 0.041 Uiso 1 1 calc R U . . .
H38B H 0.584292 0.788017 0.711346 0.041 Uiso 1 1 calc R U . . .
H38C H 0.670684 0.748913 0.648251 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 C7 2.538(3) . ?
Ca1 C26 2.546(3) . ?
Ca1 N2 2.637(3) . ?
Ca1 N4 2.669(2) . ?
Ca1 N1 2.708(3) . ?
Ca1 C25 2.719(3) . ?
Ca1 C6 2.740(3) . ?
Ca1 N3 2.749(2) . ?
Ca1 C20 2.862(3) . ?
Ca1 C1 2.881(3) . ?
N1 C1 1.453(4) . ?
N1 C15 1.474(4) . ?
N1 C14 1.478(3) . ?
N2 C18 1.466(4) . ?
N2 C13 1.475(4) . ?
N2 C19 1.483(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.436(4) . ?
C2 C3 1.388(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(4) . ?
C4 C16 1.513(4) . ?
C5 C6 1.418(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.450(4) . ?
C7 C8 1.473(4) . ?
C7 H7A 0.95(3) . ?
C8 C13 1.402(4) . ?
C8 C9 1.411(4) . ?
C9 C10 1.379(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.373(5) . ?
C10 C17 1.519(4) . ?
C11 C12 1.399(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(4) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N3 C20 1.447(4) . ?
N3 C34 1.467(4) . ?
N3 C33 1.484(4) . ?
N4 C32 1.469(4) . ?
N4 C37 1.476(4) . ?
N4 C38 1.482(4) . ?
C20 C21 1.386(4) . ?
C20 C25 1.439(4) . ?
C21 C22 1.378(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.395(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.377(4) . ?
C23 C35 1.513(5) . ?
C24 C25 1.423(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.435(4) . ?
C26 C27 1.471(4) . ?
C26 H26A 0.94(4) . ?
C27 C28 1.402(4) . ?
C27 C32 1.407(4) . ?
C28 C29 1.391(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.389(5) . ?
C29 C36 1.511(4) . ?
C30 C31 1.387(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.398(4) . ?
C31 H31A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C7 Ca1 C26 153.15(10) . . ?
C7 Ca1 N2 68.00(9) . . ?
C26 Ca1 N2 93.43(9) . . ?
C7 Ca1 N4 99.87(9) . . ?
C26 Ca1 N4 68.18(9) . . ?
N2 Ca1 N4 111.76(8) . . ?
C7 Ca1 N1 66.50(8) . . ?
C26 Ca1 N1 133.91(9) . . ?
N2 Ca1 N1 132.59(8) . . ?
N4 Ca1 N1 88.57(8) . . ?
C7 Ca1 C25 172.04(10) . . ?
C26 Ca1 C25 31.42(9) . . ?
N2 Ca1 C25 119.78(9) . . ?
N4 Ca1 C25 76.02(8) . . ?
N1 Ca1 C25 106.29(8) . . ?
C7 Ca1 C6 31.60(9) . . ?
C26 Ca1 C6 167.75(10) . . ?
N2 Ca1 C6 80.10(8) . . ?
N4 Ca1 C6 123.85(8) . . ?
N1 Ca1 C6 53.89(8) . . ?
C25 Ca1 C6 146.77(8) . . ?
C7 Ca1 N3 131.17(9) . . ?
C26 Ca1 N3 65.03(8) . . ?
N2 Ca1 N3 90.45(8) . . ?
N4 Ca1 N3 128.96(8) . . ?
N1 Ca1 N3 109.78(7) . . ?
C25 Ca1 N3 53.38(8) . . ?
C6 Ca1 N3 104.37(8) . . ?
C7 Ca1 C20 150.51(9) . . ?
C26 Ca1 C20 55.05(9) . . ?
N2 Ca1 C20 117.52(8) . . ?
N4 Ca1 C20 103.80(8) . . ?
N1 Ca1 C20 96.58(8) . . ?
C25 Ca1 C20 29.74(8) . . ?
C6 Ca1 C20 118.91(8) . . ?
N3 Ca1 C20 29.81(8) . . ?
C7 Ca1 C1 55.14(8) . . ?
C26 Ca1 C1 151.63(9) . . ?
N2 Ca1 C1 108.55(8) . . ?
N4 Ca1 C1 116.90(8) . . ?
N1 Ca1 C1 29.93(8) . . ?
C25 Ca1 C1 120.35(8) . . ?
C6 Ca1 C1 29.46(8) . . ?
N3 Ca1 C1 96.27(8) . . ?
C20 Ca1 C1 97.92(8) . . ?
C1 N1 C15 111.1(2) . . ?
C1 N1 C14 114.2(2) . . ?
C15 N1 C14 108.1(2) . . ?
C1 N1 Ca1 81.67(16) . . ?
C15 N1 Ca1 132.61(18) . . ?
C14 N1 Ca1 106.80(18) . . ?
C18 N2 C13 111.0(2) . . ?
C18 N2 C19 110.3(3) . . ?
C13 N2 C19 108.4(2) . . ?
C18 N2 Ca1 110.00(18) . . ?
C13 N2 Ca1 114.41(18) . . ?
C19 N2 Ca1 102.34(18) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 N1 121.8(3) . . ?
C6 C1 N1 117.4(2) . . ?
C2 C1 Ca1 133.4(2) . . ?
C6 C1 Ca1 69.79(15) . . ?
N1 C1 Ca1 68.40(14) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 C16 121.1(3) . . ?
C5 C4 C16 119.7(3) . . ?
C4 C5 C6 123.6(3) . . ?
C4 C5 H5A 118.2 . . ?
C6 C5 H5A 118.2 . . ?
C5 C6 C1 114.9(2) . . ?
C5 C6 C7 122.8(3) . . ?
C1 C6 C7 122.2(3) . . ?
C5 C6 Ca1 123.0(2) . . ?
C1 C6 Ca1 80.76(16) . . ?
C7 C6 Ca1 66.52(15) . . ?
C6 C7 C8 117.8(3) . . ?
C6 C7 Ca1 81.88(16) . . ?
C8 C7 Ca1 115.7(2) . . ?
C6 C7 H7A 114.6(17) . . ?
C8 C7 H7A 114.9(17) . . ?
Ca1 C7 H7A 107.2(19) . . ?
C13 C8 C9 115.5(3) . . ?
C13 C8 C7 121.9(3) . . ?
C9 C8 C7 122.6(3) . . ?
C10 C9 C8 123.5(3) . . ?
C10 C9 H9A 118.2 . . ?
C8 C9 H9A 118.2 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 C17 119.9(3) . . ?
C9 C10 C17 121.0(3) . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 N2 119.6(3) . . ?
C8 C13 N2 118.7(3) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 N3 C34 114.5(2) . . ?
C20 N3 C33 111.1(2) . . ?
C34 N3 C33 108.2(2) . . ?
C20 N3 Ca1 79.41(15) . . ?
C34 N3 Ca1 103.96(17) . . ?
C33 N3 Ca1 136.92(18) . . ?
C32 N4 C37 112.0(2) . . ?
C32 N4 C38 110.8(2) . . ?
C37 N4 C38 107.8(3) . . ?
C32 N4 Ca1 110.91(18) . . ?
C37 N4 Ca1 115.34(18) . . ?
C38 N4 Ca1 99.29(17) . . ?
C21 C20 C25 120.7(3) . . ?
C21 C20 N3 122.7(3) . . ?
C25 C20 N3 116.6(2) . . ?
C21 C20 Ca1 131.4(2) . . ?
C25 C20 Ca1 69.62(15) . . ?
N3 C20 Ca1 70.79(14) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 C35 120.7(3) . . ?
C22 C23 C35 120.8(3) . . ?
C23 C24 C25 124.5(3) . . ?
C23 C24 H24A 117.8 . . ?
C25 C24 H24A 117.8 . . ?
C24 C25 C26 123.4(3) . . ?
C24 C25 C20 114.5(3) . . ?
C26 C25 C20 122.1(3) . . ?
C24 C25 Ca1 122.9(2) . . ?
C26 C25 Ca1 67.65(15) . . ?
C20 C25 Ca1 80.64(16) . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 Ca1 80.93(16) . . ?
C27 C26 Ca1 112.62(19) . . ?
C25 C26 H26A 119(2) . . ?
C27 C26 H26A 111(2) . . ?
Ca1 C26 H26A 106(2) . . ?
C28 C27 C32 116.7(3) . . ?
C28 C27 C26 121.0(3) . . ?
C32 C27 C26 122.3(3) . . ?
C29 C28 C27 123.5(3) . . ?
C29 C28 H28A 118.2 . . ?
C27 C28 H28A 118.2 . . ?
C28 C29 C30 118.4(3) . . ?
C28 C29 C36 121.3(3) . . ?
C30 C29 C36 120.3(3) . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C32 121.4(3) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 N4 120.2(3) . . ?
C27 C32 N4 119.7(3) . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         1.066
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.083



