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

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

data_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1912102'
loop_
_audit_author_name
_audit_author_address
'Xizhou Zheng'
;Soochow University
China
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H102 Ca2 N6 O2'
_chemical_formula_weight         1091.7
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                   11.6129(5)
_cell_length_b                   12.0953(5)
_cell_length_c                   13.3673(5)
_cell_angle_alpha                99.7850(10)
_cell_angle_beta                 107.2320(10)
_cell_angle_gamma                110.1830(10)
_cell_volume                     1603.75(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4858
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.50
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.130
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   0.6605
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction '

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25631
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7366
_reflns_number_gt                4999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0412P)²+0.9028P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7366
_refine_ls_number_parameters     359
_refine_ls_number_restraints     660
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.034
_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 0.48791(4) 0.54061(4) 0.66885(4) 0.01630(12) Uani 1 1 d . . . . .
N1 N 0.54036(17) 0.72299(17) 0.60954(14) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.70214(18) 0.58280(17) 0.66037(15) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.62749(19) 0.48807(18) 0.82259(15) 0.0207(4) Uani 1 1 d . . . . .
O1 O 0.33566(15) 0.51246(14) 0.73422(12) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.6605(2) 0.6634(2) 0.50712(18) 0.0187(5) Uani 1 1 d . U . . .
C2 C 0.5990(2) 0.7385(2) 0.53925(17) 0.0171(5) Uani 1 1 d . U . . .
C3 C 0.6146(2) 0.8470(2) 0.49334(19) 0.0242(5) Uani 1 1 d . U . . .
H3A H 0.5320 0.8582 0.4744 0.036 Uiso 1 1 calc R U . . .
H3B H 0.6342 0.8305 0.4273 0.036 Uiso 1 1 calc R U . . .
H3C H 0.6876 0.9221 0.5487 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5169(2) 0.8245(2) 0.65844(17) 0.0182(4) Uani 1 1 d . U . . .
C5 C 0.3983(2) 0.8361(2) 0.61104(18) 0.0203(5) Uani 1 1 d . U . . .
C6 C 0.3826(2) 0.9363(2) 0.66399(19) 0.0251(5) Uani 1 1 d . U . . .
H6 H 0.3030 0.9456 0.6325 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4798(3) 1.0222(2) 0.7609(2) 0.0283(5) Uani 1 1 d . U . . .
H7 H 0.4676 1.0906 0.7951 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5949(2) 1.0083(2) 0.80805(19) 0.0261(5) Uani 1 1 d . U . . .
H8 H 0.6609 1.0668 0.8756 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6163(2) 0.9104(2) 0.75881(18) 0.0201(5) Uani 1 1 d . U . . .
C10 C 0.7449(2) 0.8981(2) 0.81274(19) 0.0287(6) Uani 1 1 d . U . . .
H10 H 0.7323 0.8134 0.7753 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8595(3) 0.9894(5) 0.7978(3) 0.0960(15) Uani 1 1 d . U . . .
H11A H 0.8747 1.0736 0.8341 0.144 Uiso 1 1 calc R U . . .
H11B H 0.8392 0.9780 0.7191 0.144 Uiso 1 1 calc R U . . .
H11C H 0.9394 0.9764 0.8302 0.144 Uiso 1 1 calc R U . . .
C12 C 0.7799(3) 0.9113(3) 0.9331(2) 0.0475(8) Uani 1 1 d . U . . .
H12A H 0.8571 0.8929 0.9611 0.071 Uiso 1 1 calc R U . . .
H12B H 0.7043 0.8535 0.9435 0.071 Uiso 1 1 calc R U . . .
H12C H 0.8010 0.9961 0.9731 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2860(2) 0.7430(2) 0.50571(19) 0.0246(5) Uani 1 1 d . U . . .
H13 H 0.3130 0.6767 0.4805 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2576(3) 0.8022(2) 0.4138(2) 0.0326(6) Uani 1 1 d . U . . .
H14A H 0.2236 0.8627 0.4343 0.049 Uiso 1 1 calc R U . . .
H14B H 0.1912 0.7380 0.3455 0.049 Uiso 1 1 calc R U . . .
H14C H 0.3397 0.8438 0.4029 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1586(2) 0.6827(2) 0.5259(2) 0.0333(6) Uani 1 1 d . U . . .
H15A H 0.1735 0.6361 0.5779 0.050 Uiso 1 1 calc R U . . .
H15B H 0.0864 0.6265 0.4563 0.050 Uiso 1 1 calc R U . . .
H15C H 0.1344 0.7470 0.5564 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7330(2) 0.6141(2) 0.58007(17) 0.0182(5) Uani 1 1 d . U . . .
C17 C 0.8545(2) 0.6112(2) 0.5617(2) 0.0265(5) Uani 1 1 d . U . . .
H17A H 0.9297 0.6923 0.6004 0.040 Uiso 1 1 calc R U . . .
H17B H 0.8364 0.5913 0.4829 0.040 Uiso 1 1 calc R U . . .
H17C H 0.8762 0.5482 0.5899 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7975(2) 0.5566(2) 0.74235(19) 0.0241(5) Uani 1 1 d . U . . .
H18A H 0.8893 0.6169 0.7597 0.029 Uiso 1 1 calc R U . . .
H18B H 0.7902 0.4726 0.7125 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7677(2) 0.5656(2) 0.84554(19) 0.0247(5) Uani 1 1 d . U . . .
H19A H 0.8255 0.5396 0.8978 0.030 Uiso 1 1 calc R U . . .
H19B H 0.7886 0.6528 0.8809 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5999(3) 0.3564(2) 0.7876(2) 0.0314(6) Uani 1 1 d . U . . .
H20A H 0.6132 0.3369 0.7188 0.047 Uiso 1 1 calc R U . . .
H20B H 0.5078 0.3059 0.7761 0.047 Uiso 1 1 calc R U . . .
H20C H 0.6602 0.3387 0.8446 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6004(3) 0.5144(3) 0.92299(19) 0.0311(6) Uani 1 1 d . U . . .
H21A H 0.6548 0.4918 0.9801 0.047 Uiso 1 1 calc R U . . .
H21B H 0.5062 0.4660 0.9067 0.047 Uiso 1 1 calc R U . . .
H21C H 0.6222 0.6026 0.9489 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2439(2) 0.4851(2) 0.77686(17) 0.0178(5) Uani 1 1 d . U . . .
C23 C 0.1744(2) 0.3619(2) 0.77507(17) 0.0193(5) Uani 1 1 d . U . . .
C24 C 0.0776(2) 0.3367(2) 0.81992(18) 0.0227(5) Uani 1 1 d . U . . .
H24 H 0.0310 0.2541 0.8181 0.027 Uiso 1 1 calc R U . . .
C25 C 0.0475(2) 0.4283(2) 0.86698(19) 0.0248(5) Uani 1 1 d . U . . .
H25 H -0.0195 0.4089 0.8964 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1164(2) 0.5486(2) 0.87053(18) 0.0217(5) Uani 1 1 d . U . . .
H26 H 0.0963 0.6118 0.9035 0.026 Uiso 1 1 calc R U . . .
C27 C 0.2143(2) 0.5800(2) 0.82725(17) 0.0192(5) Uani 1 1 d . U . . .
C28 C 0.2951(2) 0.7132(2) 0.83783(18) 0.0224(5) Uani 1 1 d . U . . .
H28 H 0.3198 0.7133 0.7723 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4242(2) 0.7683(2) 0.9402(2) 0.0334(6) Uani 1 1 d . U . . .
H29A H 0.4032 0.7716 1.0062 0.050 Uiso 1 1 calc R U . . .
H29B H 0.4793 0.8521 0.9433 0.050 Uiso 1 1 calc R U . . .
H29C H 0.4727 0.7166 0.9367 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2213(3) 0.7957(2) 0.8411(2) 0.0338(6) Uani 1 1 d . U . . .
H30A H 0.1390 0.7604 0.7755 0.051 Uiso 1 1 calc R U . . .
H30B H 0.2775 0.8785 0.8430 0.051 Uiso 1 1 calc R U . . .
H30C H 0.2001 0.8013 0.9070 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2042(2) 0.2579(2) 0.72553(18) 0.0216(5) Uani 1 1 d . U . . .
H31 H 0.2813 0.2954 0.7044 0.026 Uiso 1 1 calc R U . . .
C32 C 0.2440(3) 0.1898(2) 0.8070(2) 0.0295(6) Uani 1 1 d . U . . .
H32A H 0.3239 0.2481 0.8708 0.044 Uiso 1 1 calc R U . . .
H32B H 0.2622 0.1237 0.7712 0.044 Uiso 1 1 calc R U . . .
H32C H 0.1713 0.1541 0.8312 0.044 Uiso 1 1 calc R U . . .
C33 C 0.0872(2) 0.1647(2) 0.6209(2) 0.0292(6) Uani 1 1 d . U . . .
H33A H 0.0115 0.1226 0.6397 0.044 Uiso 1 1 calc R U . . .
H33B H 0.1133 0.1036 0.5875 0.044 Uiso 1 1 calc R U . . .
H33C H 0.0620 0.2083 0.5688 0.044 Uiso 1 1 calc R U . . .
H1 H 0.702(2) 0.688(2) 0.4585(19) 0.021(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.1464(15) . ?
Ca1 N2 2.4027(18) . ?
Ca1 N1 2.4123(18) . ?
Ca1 N3 2.5369(18) . ?
Ca1 C1 2.699(2) 2_666 ?
N1 C2 1.317(3) . ?
N1 C4 1.439(3) . ?
N2 C16 1.302(3) . ?
N2 C18 1.473(3) . ?
N3 C20 1.471(3) . ?
N3 C21 1.475(3) . ?
N3 C19 1.475(3) . ?
O1 C22 1.323(2) . ?
C1 C2 1.420(3) . ?
C1 C16 1.440(3) . ?
C1 Ca1 2.699(2) 2_666 ?
C1 H1 0.95(2) . ?
C2 C3 1.519(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.402(3) . ?
C4 C9 1.412(3) . ?
C5 C6 1.392(3) . ?
C5 C13 1.520(3) . ?
C6 C7 1.378(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.526(3) . ?
C10 C11 1.500(4) . ?
C10 C12 1.503(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.534(3) . ?
C13 C15 1.534(3) . ?
C13 H13 1.0000 . ?
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 C17 1.513(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.514(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.421(3) . ?
C22 C27 1.426(3) . ?
C23 C24 1.393(3) . ?
C23 C31 1.514(3) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.516(3) . ?
C28 C30 1.526(3) . ?
C28 C29 1.533(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.532(3) . ?
C31 C33 1.535(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
O1 Ca1 N2 160.24(6) . . ?
O1 Ca1 N1 113.32(6) . . ?
N2 Ca1 N1 75.55(6) . . ?
O1 Ca1 N3 91.91(6) . . ?
N2 Ca1 N3 70.00(6) . . ?
N1 Ca1 N3 130.69(6) . . ?
O1 Ca1 C1 94.26(7) . 2_666 ?
N2 Ca1 C1 99.12(7) . 2_666 ?
N1 Ca1 C1 110.02(6) . 2_666 ?
N3 Ca1 C1 109.38(7) . 2_666 ?
C2 N1 C4 117.42(18) . . ?
C2 N1 Ca1 122.85(14) . . ?
C4 N1 Ca1 119.54(13) . . ?
C16 N2 C18 117.87(18) . . ?
C16 N2 Ca1 123.39(14) . . ?
C18 N2 Ca1 118.26(13) . . ?
C20 N3 C21 108.76(19) . . ?
C20 N3 C19 110.19(18) . . ?
C21 N3 C19 109.56(19) . . ?
C20 N3 Ca1 110.02(14) . . ?
C21 N3 Ca1 111.64(14) . . ?
C19 N3 Ca1 106.66(13) . . ?
C22 O1 Ca1 174.02(14) . . ?
C2 C1 C16 123.98(19) . . ?
C2 C1 Ca1 118.41(15) . 2_666 ?
C16 C1 Ca1 99.71(14) . 2_666 ?
C2 C1 H1 113.7(14) . . ?
C16 C1 H1 111.3(14) . . ?
Ca1 C1 H1 81.1(14) 2_666 . ?
N1 C2 C1 123.8(2) . . ?
N1 C2 C3 121.0(2) . . ?
C1 C2 C3 115.02(19) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.7(2) . . ?
C5 C4 N1 121.7(2) . . ?
C9 C4 N1 117.49(19) . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 C13 119.0(2) . . ?
C4 C5 C13 122.7(2) . . ?
C7 C6 C5 121.7(2) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 118.4(2) . . ?
C8 C9 C10 120.1(2) . . ?
C4 C9 C10 121.5(2) . . ?
C11 C10 C12 109.2(2) . . ?
C11 C10 C9 111.6(2) . . ?
C12 C10 C9 113.2(2) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C9 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C14 112.0(2) . . ?
C5 C13 C15 110.9(2) . . ?
C14 C13 C15 109.3(2) . . ?
C5 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C1 122.74(19) . . ?
N2 C16 C17 122.6(2) . . ?
C1 C16 C17 114.52(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 109.03(18) . . ?
N2 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N2 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N3 C19 C18 112.29(19) . . ?
N3 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
N3 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 121.1(2) . . ?
O1 C22 C27 120.2(2) . . ?
C23 C22 C27 118.67(19) . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 C31 119.6(2) . . ?
C22 C23 C31 121.07(19) . . ?
C25 C24 C23 121.9(2) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 118.9(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 122.0(2) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C22 119.1(2) . . ?
C26 C27 C28 121.5(2) . . ?
C22 C27 C28 119.25(19) . . ?
C27 C28 C30 114.3(2) . . ?
C27 C28 C29 109.89(19) . . ?
C30 C28 C29 109.7(2) . . ?
C27 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 112.59(19) . . ?
C23 C31 C33 111.97(19) . . ?
C32 C31 C33 109.5(2) . . ?
C23 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_complex_4
_database_code_depnum_ccdc_archive 'CCDC 1912104'
loop_
_audit_author_name
_audit_author_address
'Xizhou Zheng'
;Soochow University
China
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            '	C45 H77 B Ca N4 O'
_chemical_formula_weight         741.00

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'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.5271(7)
_cell_length_b                   18.2281(10)
_cell_length_c                   12.1212(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.731(2)
_cell_angle_gamma                90
_cell_volume                     2259.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.43
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.089
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   0.6495
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.175
_shelx_estimated_absorpt_T_min   0.6495
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction '

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37048
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.826
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10388
_reflns_number_gt                8614
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0357P)²+0.3576P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.028(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10388
_refine_ls_number_parameters     497
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.13823(5) 0.15022(3) 0.67080(4) 0.01901(13) Uani 1 1 d . . . . .
B1 B 0.3329(4) 0.1685(2) 0.8874(3) 0.0272(8) Uani 1 1 d . . . . .
N1 N -0.0590(2) 0.16229(13) 0.73107(18) 0.0200(5) Uani 1 1 d . . . . .
N2 N 0.0002(3) 0.06043(13) 0.5588(2) 0.0215(5) Uani 1 1 d . . . . .
N3 N 0.2782(3) 0.04461(14) 0.6424(2) 0.0232(6) Uani 1 1 d . . . . .
N4 N 0.3524(3) 0.20930(14) 1.0078(2) 0.0222(5) Uani 1 1 d . . . . .
O1 O 0.1915(2) 0.22274(11) 0.54885(17) 0.0248(5) Uani 1 1 d . . . . .
C1 C -0.2118(3) 0.10215(17) 0.5779(3) 0.0244(7) Uani 1 1 d . . . . .
H1 H -0.3014 0.1016 0.5388 0.029 Uiso 1 1 calc R U . . .
C2 C -0.1814(3) 0.14712(18) 0.6737(2) 0.0215(6) Uani 1 1 d . . . . .
C3 C -0.2949(3) 0.17849(19) 0.7149(3) 0.0320(8) Uani 1 1 d . . . . .
H3A H -0.3044 0.1516 0.7825 0.048 Uiso 1 1 calc R U . . .
H3B H -0.3753 0.1737 0.6550 0.048 Uiso 1 1 calc R U . . .
H3C H -0.2784 0.2304 0.7339 0.048 Uiso 1 1 calc R U . . .
C4 C -0.0398(3) 0.19566(17) 0.8403(2) 0.0205(6) Uani 1 1 d . . . . .
C5 C -0.0325(3) 0.1508(2) 0.9365(2) 0.0252(6) Uani 1 1 d . . . . .
C6 C 0.0040(3) 0.18346(19) 1.0433(3) 0.0300(7) Uani 1 1 d . . . . .
H6 H 0.0103 0.1540 1.1090 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0314(3) 0.25741(19) 1.0563(3) 0.0313(8) Uani 1 1 d . . . . .
H7 H 0.0583 0.2781 1.1301 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0194(3) 0.30126(19) 0.9611(3) 0.0281(7) Uani 1 1 d . . . . .
H8 H 0.0370 0.3523 0.9701 0.034 Uiso 1 1 calc R U . . .
C9 C -0.0183(3) 0.27143(17) 0.8520(2) 0.0227(6) Uani 1 1 d . . . . .
C10 C -0.0648(4) 0.06978(18) 0.9252(3) 0.0323(8) Uani 1 1 d . . . . .
H10 H -0.1007 0.0593 0.8427 0.039 Uiso 1 1 calc R U . . .
C11 C -0.1704(5) 0.0485(3) 0.9879(4) 0.0617(13) Uani 1 1 d . . . . .
H11A H -0.1971 -0.0025 0.9702 0.093 Uiso 1 1 calc R U . . .
H11B H -0.2464 0.0808 0.9636 0.093 Uiso 1 1 calc R U . . .
H11C H -0.1352 0.0537 1.0700 0.093 Uiso 1 1 calc R U . . .
C12 C 0.0559(4) 0.0219(2) 0.9658(4) 0.0443(10) Uani 1 1 d . . . . .
H12A H 0.1214 0.0345 0.9234 0.066 Uiso 1 1 calc R U . . .
H12B H 0.0316 -0.0298 0.9532 0.066 Uiso 1 1 calc R U . . .
H12C H 0.0925 0.0303 1.0470 0.066 Uiso 1 1 calc R U . . .
C13 C -0.0400(3) 0.32191(17) 0.7489(3) 0.0269(7) Uani 1 1 d . . . . .
H13 H -0.0741 0.2910 0.6800 0.032 Uiso 1 1 calc R U . . .
C14 C -0.1429(4) 0.3807(2) 0.7520(3) 0.0367(8) Uani 1 1 d . . . . .
H14A H -0.2247 0.3571 0.7578 0.055 Uiso 1 1 calc R U . . .
H14B H -0.1583 0.4100 0.6824 0.055 Uiso 1 1 calc R U . . .
H14C H -0.1117 0.4126 0.8179 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0862(4) 0.3572(2) 0.7354(3) 0.0411(9) Uani 1 1 d . . . . .
H15A H 0.1195 0.3904 0.7993 0.062 Uiso 1 1 calc R U . . .
H15B H 0.0693 0.3850 0.6642 0.062 Uiso 1 1 calc R U . . .
H15C H 0.1512 0.3190 0.7339 0.062 Uiso 1 1 calc R U . . .
C16 C -0.1289(3) 0.05730(16) 0.5304(2) 0.0234(6) Uani 1 1 d . . . . .
C17 C -0.1988(3) 0.00297(18) 0.4427(3) 0.0275(7) Uani 1 1 d . . . . .
H17A H -0.1793 0.0139 0.3693 0.041 Uiso 1 1 calc R U . . .
H17B H -0.2933 0.0066 0.4355 0.041 Uiso 1 1 calc R U . . .
H17C H -0.1693 -0.0468 0.4664 0.041 Uiso 1 1 calc R U . . .
C18 C 0.0699(3) 0.00599(17) 0.5068(3) 0.0255(7) Uani 1 1 d . . . . .
H18A H 0.0287 0.0025 0.4246 0.031 Uiso 1 1 calc R U . . .
H18B H 0.0632 -0.0427 0.5413 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2123(3) 0.02653(19) 0.5234(3) 0.0264(7) Uani 1 1 d . . . . .
H19A H 0.2592 -0.0148 0.4977 0.032 Uiso 1 1 calc R U . . .
H19B H 0.2188 0.0693 0.4747 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4134(3) 0.0660(2) 0.6466(3) 0.0337(8) Uani 1 1 d . . . . .
H20A H 0.4577 0.0789 0.7248 0.051 Uiso 1 1 calc R U . . .
H20B H 0.4137 0.1085 0.5971 0.051 Uiso 1 1 calc R U . . .
H20C H 0.4592 0.0250 0.6209 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2766(4) -0.01735(19) 0.7188(3) 0.0336(8) Uani 1 1 d . . . . .
H21A H 0.3191 -0.0597 0.6931 0.050 Uiso 1 1 calc R U . . .
H21B H 0.1859 -0.0298 0.7183 0.050 Uiso 1 1 calc R U . . .
H21C H 0.3237 -0.0040 0.7960 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1732(3) 0.27514(16) 0.4710(2) 0.0215(6) Uani 1 1 d . . . . .
C23 C 0.0464(3) 0.28919(16) 0.4011(2) 0.0228(7) Uani 1 1 d . . . . .
C24 C 0.0311(3) 0.34516(17) 0.3214(3) 0.0278(7) Uani 1 1 d . . . . .
H24 H -0.0537 0.3549 0.2755 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1352(4) 0.38726(18) 0.3066(3) 0.0321(8) Uani 1 1 d . . . . .
H25 H 0.1219 0.4256 0.2519 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2592(4) 0.37260(18) 0.3728(3) 0.0298(7) Uani 1 1 d . . . . .
H26 H 0.3313 0.4003 0.3613 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2804(3) 0.31822(16) 0.4558(2) 0.0236(7) Uani 1 1 d . . . . .
C28 C -0.0666(3) 0.24070(17) 0.4109(2) 0.0243(7) Uani 1 1 d . . . . .
H28 H -0.0434 0.2173 0.4876 0.029 Uiso 1 1 calc R U . . .
C29 C -0.1950(4) 0.2817(2) 0.4008(4) 0.0415(9) Uani 1 1 d . . . . .
H29A H -0.1821 0.3216 0.4566 0.062 Uiso 1 1 calc R U . . .
H29B H -0.2615 0.2478 0.4152 0.062 Uiso 1 1 calc R U . . .
H29C H -0.2241 0.3022 0.3241 0.062 Uiso 1 1 calc R U . . .
C30 C -0.0857(4) 0.17930(19) 0.3227(3) 0.0359(8) Uani 1 1 d . . . . .
H30A H -0.1084 0.2006 0.2463 0.054 Uiso 1 1 calc R U . . .
H30B H -0.1563 0.1469 0.3327 0.054 Uiso 1 1 calc R U . . .
H30C H -0.0045 0.1511 0.3326 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4145(3) 0.30383(18) 0.5316(3) 0.0284(7) Uani 1 1 d . . . . .
H31 H 0.4261 0.2494 0.5380 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4253(3) 0.3335(2) 0.6510(3) 0.0333(8) Uani 1 1 d . . . . .
H32A H 0.4166 0.3870 0.6480 0.050 Uiso 1 1 calc R U . . .
H32B H 0.5106 0.3201 0.6995 0.050 Uiso 1 1 calc R U . . .
H32C H 0.3556 0.3124 0.6822 0.050 Uiso 1 1 calc R U . . .
C33 C 0.5266(4) 0.3343(3) 0.4863(3) 0.0512(11) Uani 1 1 d . . . . .
H33A H 0.5217 0.3145 0.4102 0.077 Uiso 1 1 calc R U . . .
H33B H 0.6100 0.3201 0.5371 0.077 Uiso 1 1 calc R U . . .
H33C H 0.5204 0.3879 0.4823 0.077 Uiso 1 1 calc R U . . .
C34 C 0.3607(3) 0.15650(19) 1.1056(2) 0.0247(6) Uani 1 1 d . . . . .
H34 H 0.2858 0.1217 1.0818 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4847(4) 0.10989(19) 1.1319(3) 0.0325(8) Uani 1 1 d . . . . .
H35A H 0.5619 0.1414 1.1614 0.039 Uiso 1 1 calc R U . . .
H35B H 0.4960 0.0857 1.0617 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4733(4) 0.0520(2) 1.2204(3) 0.0402(9) Uani 1 1 d . . . . .
H36A H 0.4000 0.0185 1.1880 0.048 Uiso 1 1 calc R U . . .
H36B H 0.5547 0.0226 1.2397 0.048 Uiso 1 1 calc R U . . .
C37 C 0.4501(4) 0.0871(2) 1.3282(3) 0.0385(9) Uani 1 1 d . . . . .
H37A H 0.4373 0.0481 1.3815 0.046 Uiso 1 1 calc R U . . .
H37B H 0.5280 0.1160 1.3657 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3308(4) 0.13686(19) 1.3017(3) 0.0338(8) Uani 1 1 d . . . . .
H38A H 0.3218 0.1616 1.3721 0.041 Uiso 1 1 calc R U . . .
H38B H 0.2513 0.1070 1.2727 0.041 Uiso 1 1 calc R U . . .
C39 C 0.3429(3) 0.19416(18) 1.2136(2) 0.0286(7) Uani 1 1 d . . . . .
H39A H 0.4188 0.2263 1.2444 0.034 Uiso 1 1 calc R U . . .
H39B H 0.2633 0.2250 1.1956 0.034 Uiso 1 1 calc R U . . .
C40 C 0.4559(3) 0.26920(18) 1.0303(3) 0.0273(7) Uani 1 1 d . . . . .
H40 H 0.4868 0.2747 1.1145 0.033 Uiso 1 1 calc R U . . .
C41 C 0.5745(3) 0.2530(2) 0.9840(3) 0.0377(8) Uani 1 1 d . . . . .
H41A H 0.5481 0.2488 0.9002 0.045 Uiso 1 1 calc R U . . .
H41B H 0.6142 0.2059 1.0150 0.045 Uiso 1 1 calc R U . . .
C42 C 0.6739(4) 0.3151(3) 1.0178(3) 0.0512(11) Uani 1 1 d . . . . .
H42A H 0.7043 0.3167 1.1015 0.061 Uiso 1 1 calc R U . . .
H42B H 0.7507 0.3051 0.9861 0.061 Uiso 1 1 calc R U . . .
C43 C 0.6155(4) 0.3889(2) 0.9748(3) 0.0486(11) Uani 1 1 d . . . . .
H43A H 0.6803 0.4281 1.0026 0.058 Uiso 1 1 calc R U . . .
H43B H 0.5949 0.3894 0.8908 0.058 Uiso 1 1 calc R U . . .
C44 C 0.4919(5) 0.4042(2) 1.0149(4) 0.0491(11) Uani 1 1 d . . . . .
H44A H 0.4517 0.4503 0.9801 0.059 Uiso 1 1 calc R U . . .
H44B H 0.5147 0.4107 1.0984 0.059 Uiso 1 1 calc R U . . .
C45 C 0.3932(4) 0.34173(18) 0.9835(3) 0.0348(8) Uani 1 1 d . . . . .
H45A H 0.3164 0.3517 1.0151 0.042 Uiso 1 1 calc R U . . .
H45B H 0.3627 0.3385 0.8998 0.042 Uiso 1 1 calc R U . . .
H4 H 0.274(4) 0.2326(19) 1.004(3) 0.027(9) Uiso 1 1 d . . . . .
H1A H 0.237(3) 0.1366(19) 0.877(3) 0.034(10) Uiso 1 1 d . . . . .
H1B H 0.316(3) 0.2115(18) 0.817(3) 0.027(9) Uiso 1 1 d . . . . .
H1C H 0.418(4) 0.137(2) 0.879(3) 0.043(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.154(2) . ?
Ca1 N1 2.369(2) . ?
Ca1 N2 2.387(2) . ?
Ca1 N3 2.497(3) . ?
Ca1 B1 2.942(4) . ?
Ca1 C19 3.090(3) . ?
Ca1 C4 3.202(3) . ?
B1 N4 1.606(4) . ?
N1 C2 1.340(3) . ?
N1 C4 1.428(3) . ?
N2 C16 1.321(4) . ?
N2 C18 1.463(4) . ?
N3 C21 1.463(4) . ?
N3 C20 1.465(4) . ?
N3 C19 1.482(4) . ?
N4 C34 1.514(4) . ?
N4 C40 1.520(4) . ?
O1 C22 1.324(3) . ?
C1 C2 1.395(4) . ?
C1 C16 1.415(4) . ?
C2 C3 1.512(4) . ?
C4 C9 1.401(4) . ?
C4 C5 1.411(4) . ?
C5 C6 1.394(4) . ?
C5 C10 1.514(5) . ?
C6 C7 1.380(5) . ?
C7 C8 1.385(5) . ?
C8 C9 1.397(4) . ?
C9 C13 1.526(4) . ?
C10 C12 1.524(5) . ?
C10 C11 1.538(5) . ?
C13 C15 1.519(5) . ?
C13 C14 1.531(5) . ?
C16 C17 1.510(4) . ?
C18 C19 1.512(4) . ?
C22 C27 1.422(4) . ?
C22 C23 1.424(4) . ?
C23 C24 1.388(4) . ?
C23 C28 1.509(4) . ?
C24 C25 1.384(5) . ?
C25 C26 1.386(5) . ?
C26 C27 1.392(4) . ?
C27 C31 1.514(4) . ?
C28 C29 1.525(5) . ?
C28 C30 1.528(4) . ?
C31 C33 1.521(5) . ?
C31 C32 1.523(4) . ?
C34 C35 1.526(5) . ?
C34 C39 1.528(4) . ?
C35 C36 1.530(5) . ?
C36 C37 1.525(5) . ?
C37 C38 1.521(5) . ?
C38 C39 1.521(4) . ?
C40 C41 1.514(5) . ?
C40 C45 1.526(5) . ?
C41 C42 1.529(5) . ?
C42 C43 1.519(6) . ?
C43 C44 1.519(6) . ?
C44 C45 1.527(5) . ?

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
O1 Ca1 N1 123.00(8) . . ?
O1 Ca1 N2 104.66(8) . . ?
N1 Ca1 N2 77.24(8) . . ?
O1 Ca1 N3 96.90(8) . . ?
N1 Ca1 N3 134.67(9) . . ?
N2 Ca1 N3 72.10(9) . . ?
O1 Ca1 B1 107.65(10) . . ?
N1 Ca1 B1 100.95(9) . . ?
N2 Ca1 B1 141.88(10) . . ?
N3 Ca1 B1 84.35(9) . . ?
O1 Ca1 C19 84.74(9) . . ?
N1 Ca1 C19 127.31(9) . . ?
N2 Ca1 C19 51.24(9) . . ?
N3 Ca1 C19 28.31(8) . . ?
B1 Ca1 C19 112.40(10) . . ?
O1 Ca1 C4 124.69(8) . . ?
N1 Ca1 C4 24.31(7) . . ?
N2 Ca1 C4 99.92(8) . . ?
N3 Ca1 C4 137.93(8) . . ?
B1 Ca1 C4 77.74(9) . . ?
C19 Ca1 C4 145.75(8) . . ?
N4 B1 Ca1 140.8(2) . . ?
C2 N1 C4 118.4(2) . . ?
C2 N1 Ca1 128.77(17) . . ?
C4 N1 Ca1 112.61(17) . . ?
C16 N2 C18 116.6(2) . . ?
C16 N2 Ca1 128.9(2) . . ?
C18 N2 Ca1 114.21(18) . . ?
C21 N3 C20 109.9(3) . . ?
C21 N3 C19 111.8(3) . . ?
C20 N3 C19 108.6(2) . . ?
C21 N3 Ca1 114.4(2) . . ?
C20 N3 Ca1 112.9(2) . . ?
C19 N3 Ca1 98.65(18) . . ?
C34 N4 C40 114.2(2) . . ?
C34 N4 B1 112.8(2) . . ?
C40 N4 B1 115.3(2) . . ?
C22 O1 Ca1 156.0(2) . . ?
C2 C1 C16 129.5(3) . . ?
N1 C2 C1 123.7(3) . . ?
N1 C2 C3 119.2(3) . . ?
C1 C2 C3 117.0(3) . . ?
C9 C4 C5 120.8(3) . . ?
C9 C4 N1 119.8(3) . . ?
C5 C4 N1 119.2(3) . . ?
C9 C4 Ca1 102.41(19) . . ?
C5 C4 Ca1 117.1(2) . . ?
N1 C4 Ca1 43.09(13) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C10 120.5(3) . . ?
C4 C5 C10 121.6(3) . . ?
C7 C6 C5 121.8(3) . . ?
C6 C7 C8 119.6(3) . . ?
C7 C8 C9 120.9(3) . . ?
C8 C9 C4 118.8(3) . . ?
C8 C9 C13 119.6(3) . . ?
C4 C9 C13 121.5(3) . . ?
C5 C10 C12 112.1(3) . . ?
C5 C10 C11 112.0(3) . . ?
C12 C10 C11 110.0(3) . . ?
C15 C13 C9 112.3(3) . . ?
C15 C13 C14 110.4(3) . . ?
C9 C13 C14 111.7(3) . . ?
N2 C16 C1 124.4(3) . . ?
N2 C16 C17 120.8(3) . . ?
C1 C16 C17 114.9(3) . . ?
N2 C18 C19 111.0(2) . . ?
N3 C19 C18 113.9(3) . . ?
N3 C19 Ca1 53.04(14) . . ?
C18 C19 Ca1 83.05(17) . . ?
O1 C22 C27 120.3(3) . . ?
O1 C22 C23 120.8(3) . . ?
C27 C22 C23 118.9(3) . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 C28 121.5(3) . . ?
C22 C23 C28 119.5(3) . . ?
C25 C24 C23 122.2(3) . . ?
C24 C25 C26 118.9(3) . . ?
C25 C26 C27 121.5(3) . . ?
C26 C27 C22 119.4(3) . . ?
C26 C27 C31 121.9(3) . . ?
C22 C27 C31 118.7(3) . . ?
C23 C28 C29 114.0(3) . . ?
C23 C28 C30 110.4(3) . . ?
C29 C28 C30 109.7(3) . . ?
C27 C31 C33 114.2(3) . . ?
C27 C31 C32 111.4(3) . . ?
C33 C31 C32 108.9(3) . . ?
N4 C34 C35 113.9(2) . . ?
N4 C34 C39 112.9(3) . . ?
C35 C34 C39 110.1(2) . . ?
C34 C35 C36 109.0(3) . . ?
C37 C36 C35 111.5(3) . . ?
C38 C37 C36 111.2(3) . . ?
C37 C38 C39 110.8(3) . . ?
C38 C39 C34 109.9(3) . . ?
C41 C40 N4 114.3(3) . . ?
C41 C40 C45 110.7(3) . . ?
N4 C40 C45 109.1(3) . . ?
C40 C41 C42 109.2(3) . . ?
C43 C42 C41 111.6(3) . . ?
C44 C43 C42 111.1(3) . . ?
C43 C44 C45 111.6(3) . . ?
C40 C45 C44 110.1(3) . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_complex_5
_database_code_depnum_ccdc_archive 'CCDC 1912105'
loop_
_audit_author_name
_audit_author_address
'Xizhou Zheng'
;Soochow University
China
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            '	C47 H69 B Ca N4 O'
_chemical_formula_weight         756.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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'

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

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

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

_cell_length_a                   11.3589(4)
_cell_length_b                   12.5204(4)
_cell_length_c                   16.7864(6)
_cell_angle_alpha                89.9400(10)
_cell_angle_beta                 76.5340(10)
_cell_angle_gamma                79.1860(10)
_cell_volume                     2278.19(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.175
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   ' SADABS-2016/2 - Bruker AXS area detector '
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87383
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10465
_reflns_number_gt                7559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+1.9008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10465
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.006
_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 0.71297(4) 0.71290(3) 0.66887(2) 0.02858(11) Uani 1 1 d . . . . .
B1 B 0.4927(3) 0.6607(3) 0.75976(18) 0.0432(6) Uani 1 1 d . . . . .
N1 N 0.66732(15) 0.90775(13) 0.67930(10) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.81046(16) 0.75555(15) 0.53401(10) 0.0309(4) Uani 1 1 d . . . . .
N3 N 0.71303(19) 0.55877(17) 0.57191(13) 0.0455(5) Uani 1 1 d . . . . .
N4 N 0.3679(2) 0.65981(17) 0.82759(12) 0.0449(5) Uani 1 1 d . . . . .
H4 H 0.321378 0.611199 0.805462 0.054 Uiso 1 1 calc R U . . .
O1 O 0.86481(14) 0.63995(13) 0.72023(9) 0.0362(3) Uani 1 1 d . . . . .
C1 C 0.81882(19) 0.94370(18) 0.55978(13) 0.0327(5) Uani 1 1 d . . . . .
H1 H 0.865221 0.997463 0.538625 0.039 Uiso 1 1 calc R U . . .
C2 C 0.73303(18) 0.97420(17) 0.63432(12) 0.0287(4) Uani 1 1 d . . . . .
C3 C 0.7163(2) 1.09246(18) 0.66273(14) 0.0373(5) Uani 1 1 d . . . . .
H3A H 0.636586 1.132515 0.656096 0.056 Uiso 1 1 calc R U . . .
H3B H 0.782794 1.124854 0.629791 0.056 Uiso 1 1 calc R U . . .
H3C H 0.718776 1.096275 0.720608 0.056 Uiso 1 1 calc R U . . .
C4 C 0.56465(18) 0.95420(15) 0.74374(12) 0.0258(4) Uani 1 1 d . . . . .
C5 C 0.45341(19) 1.00717(17) 0.72554(13) 0.0318(4) Uani 1 1 d . . . . .
C6 C 0.3512(2) 1.04301(19) 0.78960(15) 0.0390(5) Uani 1 1 d . . . . .
H6 H 0.275989 1.078060 0.777555 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3564(2) 1.02883(19) 0.87049(15) 0.0402(5) Uani 1 1 d . . . . .
H7 H 0.285734 1.054389 0.913519 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4652(2) 0.97720(18) 0.88808(13) 0.0354(5) Uani 1 1 d . . . . .
H8 H 0.468346 0.966813 0.943675 0.042 Uiso 1 1 calc R U . . .
C9 C 0.57065(18) 0.93992(16) 0.82628(12) 0.0282(4) Uani 1 1 d . . . . .
C10 C 0.6897(2) 0.88869(18) 0.84889(13) 0.0341(5) Uani 1 1 d . . . . .
H10 H 0.748215 0.851974 0.798183 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7484(2) 0.9765(2) 0.87908(15) 0.0444(6) Uani 1 1 d . . . . .
H11A H 0.767253 1.026986 0.835386 0.067 Uiso 1 1 calc R U . . .
H11B H 0.824729 0.942192 0.894071 0.067 Uiso 1 1 calc R U . . .
H11C H 0.690894 1.016448 0.927112 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6722(3) 0.8030(2) 0.91330(17) 0.0520(7) Uani 1 1 d . . . . .
H12A H 0.619373 0.837836 0.964863 0.078 Uiso 1 1 calc R U . . .
H12B H 0.752623 0.768418 0.922278 0.078 Uiso 1 1 calc R U . . .
H12C H 0.633294 0.747682 0.894032 0.078 Uiso 1 1 calc R U . . .
C13 C 0.4427(2) 1.0221(2) 0.63704(15) 0.0414(5) Uani 1 1 d . . . . .
H13 H 0.527383 1.001151 0.600582 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3915(3) 1.1404(2) 0.6217(2) 0.0620(8) Uani 1 1 d . . . . .
H14A H 0.307381 1.162258 0.655568 0.093 Uiso 1 1 calc R U . . .
H14B H 0.390501 1.147115 0.563695 0.093 Uiso 1 1 calc R U . . .
H14C H 0.443917 1.187596 0.636071 0.093 Uiso 1 1 calc R U . . .
C15 C 0.3637(3) 0.9468(2) 0.61437(16) 0.0526(7) Uani 1 1 d . . . . .
H15A H 0.401626 0.870986 0.620019 0.079 Uiso 1 1 calc R U . . .
H15B H 0.357495 0.957397 0.557532 0.079 Uiso 1 1 calc R U . . .
H15C H 0.281027 0.963436 0.650962 0.079 Uiso 1 1 calc R U . . .
C16 C 0.84824(19) 0.84652(18) 0.51056(12) 0.0312(4) Uani 1 1 d . . . . .
C17 C 0.9296(2) 0.8535(2) 0.42566(13) 0.0406(5) Uani 1 1 d . . . . .
H17A H 1.007261 0.800916 0.419273 0.061 Uiso 1 1 calc R U . . .
H17B H 0.947045 0.927121 0.418905 0.061 Uiso 1 1 calc R U . . .
H17C H 0.887047 0.836819 0.384060 0.061 Uiso 1 1 calc R U . . .
C18 C 0.8460(2) 0.66326(19) 0.47375(13) 0.0380(5) Uani 1 1 d . . . . .
H18A H 0.932368 0.659427 0.442659 0.046 Uiso 1 1 calc R U . . .
H18B H 0.792556 0.674496 0.434393 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8343(2) 0.55744(19) 0.51544(14) 0.0404(5) Uani 1 1 d . . . . .
H19A H 0.849513 0.498537 0.472870 0.048 Uiso 1 1 calc R U . . .
H19B H 0.899121 0.540110 0.546547 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6139(3) 0.5813(3) 0.5279(2) 0.0798(12) Uani 1 1 d . . . . .
H20A H 0.535671 0.573260 0.564783 0.120 Uiso 1 1 calc R U . . .
H20B H 0.632933 0.529858 0.480624 0.120 Uiso 1 1 calc R U . . .
H20C H 0.607058 0.655779 0.508977 0.120 Uiso 1 1 calc R U . . .
C21 C 0.7164(4) 0.4517(2) 0.6093(2) 0.0884(13) Uani 1 1 d . . . . .
H21A H 0.783460 0.438004 0.637859 0.133 Uiso 1 1 calc R U . . .
H21B H 0.730402 0.394709 0.566301 0.133 Uiso 1 1 calc R U . . .
H21C H 0.637658 0.451422 0.648469 0.133 Uiso 1 1 calc R U . . .
C22 C 0.9815(2) 0.59938(18) 0.71717(12) 0.0327(5) Uani 1 1 d . . . . .
C23 C 1.0158(2) 0.49611(18) 0.74946(13) 0.0367(5) Uani 1 1 d . . . . .
C24 C 1.1396(2) 0.4546(2) 0.74481(14) 0.0436(6) Uani 1 1 d . . . . .
H24 H 1.162035 0.385595 0.766381 0.052 Uiso 1 1 calc R U . . .
C25 C 1.2320(2) 0.5111(2) 0.70949(14) 0.0452(6) Uani 1 1 d . . . . .
H25 H 1.316177 0.481186 0.706687 0.054 Uiso 1 1 calc R U . . .
C26 C 1.1985(2) 0.6116(2) 0.67863(13) 0.0405(5) Uani 1 1 d . . . . .
H26 H 1.260969 0.650535 0.654482 0.049 Uiso 1 1 calc R U . . .
C27 C 1.0759(2) 0.65741(19) 0.68183(13) 0.0344(5) Uani 1 1 d . . . . .
C28 C 1.0408(2) 0.76958(19) 0.65090(13) 0.0367(5) Uani 1 1 d . . . . .
H28 H 0.957535 0.774268 0.639403 0.044 Uiso 1 1 calc R U . . .
C29 C 1.0280(2) 0.8582(2) 0.71622(15) 0.0472(6) Uani 1 1 d . . . . .
H29A H 0.974652 0.841329 0.767650 0.071 Uiso 1 1 calc R U . . .
H29B H 0.991413 0.928455 0.698099 0.071 Uiso 1 1 calc R U . . .
H29C H 1.109523 0.861723 0.724939 0.071 Uiso 1 1 calc R U . . .
C30 C 1.1269(3) 0.7913(2) 0.57151(15) 0.0508(6) Uani 1 1 d . . . . .
H30A H 1.209782 0.788108 0.580304 0.076 Uiso 1 1 calc R U . . .
H30B H 1.096524 0.863615 0.553599 0.076 Uiso 1 1 calc R U . . .
H30C H 1.130045 0.736105 0.529296 0.076 Uiso 1 1 calc R U . . .
C31 C 0.9157(2) 0.43589(19) 0.79148(14) 0.0413(5) Uani 1 1 d . . . . .
H31 H 0.841680 0.462018 0.769028 0.050 Uiso 1 1 calc R U . . .
C32 C 0.8786(3) 0.4641(2) 0.88320(15) 0.0486(6) Uani 1 1 d . . . . .
H32A H 0.951781 0.448460 0.905863 0.073 Uiso 1 1 calc R U . . .
H32B H 0.818697 0.420530 0.910069 0.073 Uiso 1 1 calc R U . . .
H32C H 0.841395 0.541632 0.892724 0.073 Uiso 1 1 calc R U . . .
C33 C 0.9516(3) 0.3132(2) 0.77510(18) 0.0647(8) Uani 1 1 d . . . . .
H33A H 0.974062 0.296647 0.715826 0.097 Uiso 1 1 calc R U . . .
H33B H 0.881700 0.279333 0.800573 0.097 Uiso 1 1 calc R U . . .
H33C H 1.022119 0.284540 0.798358 0.097 Uiso 1 1 calc R U . . .
C34 C 0.3969(2) 0.6109(2) 0.90561(15) 0.0458(6) Uani 1 1 d . . . . .
H34A H 0.464804 0.641050 0.919065 0.055 Uiso 1 1 calc R U . . .
H34B H 0.323354 0.630411 0.951781 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4334(2) 0.49008(19) 0.89450(14) 0.0383(5) Uani 1 1 d . . . . .
C36 C 0.5546(2) 0.4373(2) 0.8830(2) 0.0591(8) Uani 1 1 d . . . . .
H36 H 0.616972 0.478223 0.883558 0.071 Uiso 1 1 calc R U . . .
C37 C 0.5861(3) 0.3252(3) 0.8707(2) 0.0755(10) Uani 1 1 d . . . . .
H37 H 0.669506 0.289547 0.864254 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4978(3) 0.2653(2) 0.8677(2) 0.0654(8) Uani 1 1 d . . . . .
H38 H 0.520069 0.188709 0.857198 0.078 Uiso 1 1 calc R U . . .
C39 C 0.3762(3) 0.3173(2) 0.88015(19) 0.0566(7) Uani 1 1 d . . . . .
H39 H 0.314301 0.276138 0.878886 0.068 Uiso 1 1 calc R U . . .
C40 C 0.3441(2) 0.4281(2) 0.89435(16) 0.0476(6) Uani 1 1 d . . . . .
H40 H 0.259788 0.462766 0.904186 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2892(2) 0.7687(2) 0.84261(16) 0.0502(6) Uani 1 1 d . . . . .
H41A H 0.267569 0.793241 0.790846 0.060 Uiso 1 1 calc R U . . .
H41B H 0.336525 0.820108 0.859087 0.060 Uiso 1 1 calc R U . . .
C42 C 0.1711(2) 0.7729(2) 0.90843(14) 0.0436(6) Uani 1 1 d . . . . .
C43 C 0.0858(2) 0.7075(2) 0.90413(15) 0.0460(6) Uani 1 1 d . . . . .
H43 H 0.100210 0.658270 0.858335 0.055 Uiso 1 1 calc R U . . .
C44 C -0.0200(2) 0.7141(2) 0.96644(17) 0.0472(6) Uani 1 1 d . . . . .
H44 H -0.076739 0.667877 0.964284 0.057 Uiso 1 1 calc R U . . .
C45 C -0.0424(2) 0.7879(2) 1.03137(16) 0.0480(6) Uani 1 1 d . . . . .
H45 H -0.115419 0.793285 1.073719 0.058 Uiso 1 1 calc R U . . .
C46 C 0.0400(3) 0.8537(2) 1.03538(16) 0.0530(7) Uani 1 1 d . . . . .
H46 H 0.023637 0.905153 1.080045 0.064 Uiso 1 1 calc R U . . .
C47 C 0.1467(3) 0.8451(2) 0.97431(16) 0.0511(6) Uani 1 1 d . . . . .
H47 H 0.204285 0.889844 0.977964 0.061 Uiso 1 1 calc R U . . .
H1C H 0.538(3) 0.576(2) 0.7451(18) 0.063(8) Uiso 1 1 d . . . . .
H1B H 0.469(3) 0.698(2) 0.702(2) 0.072(9) Uiso 1 1 d . . . . .
H1A H 0.546(3) 0.707(3) 0.783(2) 0.080(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.1568(15) . ?
Ca1 N2 2.3850(17) . ?
Ca1 N1 2.3948(17) . ?
Ca1 N3 2.526(2) . ?
Ca1 B1 2.802(3) . ?
Ca1 H1B 2.74(3) . ?
Ca1 H1A 2.37(3) . ?
B1 N4 1.600(3) . ?
B1 H1C 1.09(3) . ?
B1 H1B 1.15(3) . ?
B1 H1A 1.05(3) . ?
N1 C2 1.337(3) . ?
N1 C4 1.424(2) . ?
N2 C16 1.319(3) . ?
N2 C18 1.469(3) . ?
N3 C20 1.470(4) . ?
N3 C19 1.477(3) . ?
N3 C21 1.477(4) . ?
N4 C41 1.470(3) . ?
N4 C34 1.524(3) . ?
N4 H4 1.0000 . ?
O1 C22 1.316(3) . ?
C1 C2 1.398(3) . ?
C1 C16 1.413(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.520(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.412(3) . ?
C4 C9 1.413(3) . ?
C5 C6 1.389(3) . ?
C5 C13 1.527(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.516(3) . ?
C10 C12 1.529(3) . ?
C10 C11 1.531(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.522(4) . ?
C13 C14 1.532(4) . ?
C13 H13 1.0000 . ?
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 C17 1.520(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.511(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.424(3) . ?
C22 C23 1.423(3) . ?
C23 C24 1.389(3) . ?
C23 C31 1.519(3) . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.512(3) . ?
C28 C30 1.516(3) . ?
C28 C29 1.524(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.522(4) . ?
C31 C32 1.522(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.491(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.380(3) . ?
C35 C40 1.389(3) . ?
C36 C37 1.386(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.519(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.372(4) . ?
C42 C43 1.394(4) . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 N2 103.84(6) . . ?
O1 Ca1 N1 114.29(6) . . ?
N2 Ca1 N1 78.89(6) . . ?
O1 Ca1 N3 99.70(7) . . ?
N2 Ca1 N3 72.24(6) . . ?
N1 Ca1 N3 139.70(7) . . ?
O1 Ca1 B1 110.11(8) . . ?
N2 Ca1 B1 141.72(8) . . ?
N1 Ca1 B1 102.00(8) . . ?
N3 Ca1 B1 84.90(8) . . ?
O1 Ca1 H1B 133.4(7) . . ?
N2 Ca1 H1B 118.6(7) . . ?
N1 Ca1 H1B 92.9(6) . . ?
N3 Ca1 H1B 77.5(6) . . ?
B1 Ca1 H1B 23.9(7) . . ?
O1 Ca1 H1A 99.6(8) . . ?
N2 Ca1 H1A 156.5(8) . . ?
N1 Ca1 H1A 90.2(8) . . ?
N3 Ca1 H1A 105.3(8) . . ?
B1 Ca1 H1A 21.5(8) . . ?
H1B Ca1 H1A 40.5(10) . . ?
N4 B1 Ca1 163.68(19) . . ?
N4 B1 H1C 106.9(15) . . ?
Ca1 B1 H1C 85.9(15) . . ?
N4 B1 H1B 109.2(16) . . ?
Ca1 B1 H1B 75.0(15) . . ?
H1C B1 H1B 109(2) . . ?
N4 B1 H1A 108.8(18) . . ?
Ca1 B1 H1A 55.7(18) . . ?
H1C B1 H1A 113(2) . . ?
H1B B1 H1A 110(2) . . ?
C2 N1 C4 118.56(17) . . ?
C2 N1 Ca1 126.19(13) . . ?
C4 N1 Ca1 115.11(12) . . ?
C16 N2 C18 117.34(18) . . ?
C16 N2 Ca1 127.69(14) . . ?
C18 N2 Ca1 114.43(13) . . ?
C20 N3 C19 110.7(2) . . ?
C20 N3 C21 110.8(3) . . ?
C19 N3 C21 107.9(2) . . ?
C20 N3 Ca1 113.71(18) . . ?
C19 N3 Ca1 98.59(13) . . ?
C21 N3 Ca1 114.35(19) . . ?
C41 N4 C34 112.70(19) . . ?
C41 N4 B1 111.5(2) . . ?
C34 N4 B1 110.3(2) . . ?
C41 N4 H4 107.4 . . ?
C34 N4 H4 107.4 . . ?
B1 N4 H4 107.4 . . ?
C22 O1 Ca1 154.33(14) . . ?
C2 C1 C16 131.0(2) . . ?
C2 C1 H1 114.5 . . ?
C16 C1 H1 114.5 . . ?
N1 C2 C1 124.66(19) . . ?
N1 C2 C3 120.23(18) . . ?
C1 C2 C3 115.11(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 119.71(18) . . ?
C5 C4 N1 120.18(18) . . ?
C9 C4 N1 119.93(17) . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 C13 119.8(2) . . ?
C4 C5 C13 121.18(19) . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 121.6(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 118.83(19) . . ?
C8 C9 C10 119.58(18) . . ?
C4 C9 C10 121.55(18) . . ?
C9 C10 C12 112.91(19) . . ?
C9 C10 C11 110.34(18) . . ?
C12 C10 C11 109.86(19) . . ?
C9 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C5 110.44(19) . . ?
C15 C13 C14 110.6(2) . . ?
C5 C13 C14 112.1(2) . . ?
C15 C13 H13 107.8 . . ?
C5 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C1 124.57(19) . . ?
N2 C16 C17 121.0(2) . . ?
C1 C16 C17 114.43(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 111.00(18) . . ?
N2 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N2 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N3 C19 C18 114.10(19) . . ?
N3 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C27 121.03(19) . . ?
O1 C22 C23 120.4(2) . . ?
C27 C22 C23 118.5(2) . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 C31 121.4(2) . . ?
C22 C23 C31 119.2(2) . . ?
C23 C24 C25 122.0(2) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 118.6(2) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 122.0(2) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C22 119.5(2) . . ?
C26 C27 C28 121.1(2) . . ?
C22 C27 C28 119.29(19) . . ?
C27 C28 C30 113.8(2) . . ?
C27 C28 C29 111.45(18) . . ?
C30 C28 C29 110.6(2) . . ?
C27 C28 H28 106.9 . . ?
C30 C28 H28 106.9 . . ?
C29 C28 H28 106.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C33 113.2(2) . . ?
C23 C31 C32 110.4(2) . . ?
C33 C31 C32 110.7(2) . . ?
C23 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N4 110.3(2) . . ?
C35 C34 H34A 109.6 . . ?
N4 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
N4 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C40 118.5(2) . . ?
C36 C35 C34 121.8(2) . . ?
C40 C35 C34 119.7(2) . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 119.3(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C35 120.7(2) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
N4 C41 C42 113.5(2) . . ?
N4 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
N4 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C47 C42 C43 118.7(2) . . ?
C47 C42 C41 118.5(2) . . ?
C43 C42 C41 122.7(2) . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C46 121.1(3) . . ?
C42 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?

_refine_diff_density_max         1.259
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 1912103'
loop_
_audit_author_name
_audit_author_address
'Xizhou Zheng'
;Soochow University
China
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_vrf_PLAT910_complex_3           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).      13 Note
RESPONSE: Missing reflections at low angle are most likely obscured by
the beam stop.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            '	C35 H61 B Ca N4 O'
_chemical_formula_weight         604.77

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.7981(8)
_cell_length_b                   11.0571(7)
_cell_length_c                   18.4471(8)
_cell_angle_alpha                102.842(5)
_cell_angle_beta                 91.101(5)
_cell_angle_gamma                117.979(7)
_cell_volume                     1876.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3877
_cell_measurement_theta_min      3.5090
_cell_measurement_theta_max      28.5190

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.070
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18922
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.977
_diffrn_reflns_theta_max         30.439
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11390
_reflns_number_gt                6164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0622P)²+0.5884P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11390
_refine_ls_number_parameters     409
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.47547(5) 0.61221(4) 0.72319(2) 0.03364(13) Uani 1 1 d . . . . .
N1 N 0.5152(2) 0.81077(18) 0.67703(9) 0.0360(4) Uani 1 1 d . . . . .
N2 N 0.4046(2) 0.5029(2) 0.59412(11) 0.0494(5) Uani 1 1 d . . . . .
N3 N 0.4813(3) 0.3806(2) 0.69785(12) 0.0537(6) Uani 1 1 d . . . . .
N4 N 0.8247(3) 0.9228(3) 0.86808(14) 0.0610(7) Uani 1 1 d . . . . .
O1 O 0.29198(18) 0.54368(18) 0.77796(9) 0.0450(4) Uani 1 1 d . . . . .
B1 B 0.7233(4) 0.7573(3) 0.83610(19) 0.0522(8) Uani 1 1 d . . . . .
C1 C 0.3441(3) 0.6717(3) 0.56500(13) 0.0482(6) Uani 1 1 d . . . . .
H1 H 0.2815 0.6773 0.5323 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4335(3) 0.7996(2) 0.61858(12) 0.0413(6) Uani 1 1 d . . . . .
C3 C 0.4302(4) 0.9293(3) 0.60692(16) 0.0679(9) Uani 1 1 d . . . . .
H3A H 0.3494 0.9327 0.6259 0.102 Uiso 1 1 calc R U . . .
H3B H 0.4240 0.9244 0.5543 0.102 Uiso 1 1 calc R U . . .
H3C H 0.5152 1.0131 0.6332 0.102 Uiso 1 1 calc R U . . .
C4 C 0.6166(3) 0.9480(2) 0.72202(11) 0.0359(5) Uani 1 1 d . . . . .
C5 C 0.5858(3) 1.0087(2) 0.79046(12) 0.0368(5) Uani 1 1 d . . . . .
C6 C 0.6917(3) 1.1393(2) 0.83448(13) 0.0440(6) Uani 1 1 d . . . . .
H6 H 0.6726 1.1804 0.8795 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8231(3) 1.2091(2) 0.81360(14) 0.0501(7) Uani 1 1 d . . . . .
H7 H 0.8914 1.2964 0.8439 0.060 Uiso 1 1 calc R U . . .
C8 C 0.8527(3) 1.1484(2) 0.74728(14) 0.0501(6) Uani 1 1 d . . . . .
H8 H 0.9421 1.1953 0.7334 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7515(3) 1.0181(2) 0.70060(12) 0.0434(6) Uani 1 1 d . . . . .
C10 C 0.7897(3) 0.9560(3) 0.62745(14) 0.0556(7) Uani 1 1 d . . . . .
H10 H 0.7108 0.8601 0.6059 0.067 Uiso 1 1 calc R U . . .
C11 C 0.9196(4) 0.9432(4) 0.6390(2) 0.0924(12) Uani 1 1 d . . . . .
H11A H 0.9989 1.0355 0.6610 0.139 Uiso 1 1 calc R U . . .
H11B H 0.9379 0.9027 0.5915 0.139 Uiso 1 1 calc R U . . .
H11C H 0.9059 0.8831 0.6718 0.139 Uiso 1 1 calc R U . . .
C12 C 0.8053(6) 1.0414(5) 0.57042(19) 0.1130(16) Uani 1 1 d . . . . .
H12A H 0.8821 1.1363 0.5899 0.170 Uiso 1 1 calc R U . . .
H12B H 0.7191 1.0444 0.5612 0.170 Uiso 1 1 calc R U . . .
H12C H 0.8246 0.9974 0.5243 0.170 Uiso 1 1 calc R U . . .
C13 C 0.4417(3) 0.9394(2) 0.81603(12) 0.0418(6) Uani 1 1 d . . . . .
H13 H 0.3849 0.8454 0.7811 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3642(3) 1.0242(3) 0.81360(18) 0.0680(8) Uani 1 1 d . . . . .
H14A H 0.4186 1.1177 0.8467 0.102 Uiso 1 1 calc R U . . .
H14B H 0.2730 0.9771 0.8293 0.102 Uiso 1 1 calc R U . . .
H14C H 0.3522 1.0312 0.7633 0.102 Uiso 1 1 calc R U . . .
C15 C 0.4479(3) 0.9195(3) 0.89486(14) 0.0531(7) Uani 1 1 d . . . . .
H15A H 0.4895 0.8599 0.8965 0.080 Uiso 1 1 calc R U . . .
H15B H 0.3537 0.8758 0.9076 0.080 Uiso 1 1 calc R U . . .
H15C H 0.5043 1.0102 0.9301 0.080 Uiso 1 1 calc R U . . .
C16 C 0.3328(3) 0.5365(3) 0.55216(13) 0.0488(6) Uani 1 1 d . . . . .
C17 C 0.2304(4) 0.4266(3) 0.48337(15) 0.0755(10) Uani 1 1 d . . . . .
H17A H 0.2814 0.3962 0.4485 0.113 Uiso 1 1 calc R U . . .
H17B H 0.1851 0.4676 0.4598 0.113 Uiso 1 1 calc R U . . .
H17C H 0.1600 0.3466 0.4983 0.113 Uiso 1 1 calc R U . . .
C18 C 0.3920(4) 0.3610(3) 0.56881(16) 0.0762(9) Uani 1 1 d . U . . .
H18A H 0.4105 0.3450 0.5173 0.091 Uiso 1 1 calc R U . . .
H18B H 0.2964 0.2892 0.5705 0.091 Uiso 1 1 calc R U . . .
C19 C 0.4967(4) 0.3484(3) 0.61872(18) 0.0774(9) Uani 1 1 d . U . . .
H19A H 0.4830 0.2527 0.6031 0.093 Uiso 1 1 calc R U . . .
H19B H 0.5924 0.4129 0.6122 0.093 Uiso 1 1 calc R U . . .
C20 C 0.5867(4) 0.3734(4) 0.7438(2) 0.0968(13) Uani 1 1 d . . . . .
H20A H 0.5761 0.2797 0.7288 0.145 Uiso 1 1 calc R U . . .
H20B H 0.5741 0.3943 0.7957 0.145 Uiso 1 1 calc R U . . .
H20C H 0.6797 0.4413 0.7376 0.145 Uiso 1 1 calc R U . . .
C21 C 0.3390(4) 0.2743(3) 0.7089(2) 0.0761(9) Uani 1 1 d . . . . .
H21A H 0.3228 0.1805 0.6853 0.114 Uiso 1 1 calc R U . . .
H21B H 0.2678 0.2894 0.6869 0.114 Uiso 1 1 calc R U . . .
H21C H 0.3344 0.2842 0.7617 0.114 Uiso 1 1 calc R U . . .
C22 C 0.2033(2) 0.5678(2) 0.81882(12) 0.0381(5) Uani 1 1 d . . . . .
C23 C 0.2067(3) 0.5638(2) 0.89498(13) 0.0394(5) Uani 1 1 d . . . . .
C24 C 0.1160(3) 0.5956(3) 0.93773(14) 0.0487(6) Uani 1 1 d . . . . .
H24 H 0.1193 0.5951 0.9881 0.058 Uiso 1 1 calc R U . . .
C25 C 0.0213(3) 0.6279(3) 0.90691(16) 0.0551(7) Uani 1 1 d . . . . .
H25 H -0.0390 0.6484 0.9362 0.066 Uiso 1 1 calc R U . . .
C26 C 0.0167(3) 0.6295(3) 0.83243(15) 0.0516(6) Uani 1 1 d . . . . .
H26 H -0.0478 0.6506 0.8118 0.062 Uiso 1 1 calc R U . . .
C27 C 0.1057(3) 0.6004(2) 0.78772(13) 0.0428(6) Uani 1 1 d . . . . .
C28 C 0.1014(3) 0.6013(3) 0.70534(14) 0.0498(6) Uani 1 1 d . . . . .
H28 H 0.1995 0.6409 0.6949 0.060 Uiso 1 1 calc R U . . .
C29 C 0.0205(4) 0.4506(3) 0.65485(16) 0.0678(8) Uani 1 1 d . . . . .
H29A H 0.0651 0.3972 0.6644 0.102 Uiso 1 1 calc R U . . .
H29B H 0.0209 0.4533 0.6032 0.102 Uiso 1 1 calc R U . . .
H29C H -0.0754 0.4064 0.6651 0.102 Uiso 1 1 calc R U . . .
C30 C 0.0434(4) 0.6930(3) 0.68476(17) 0.0690(9) Uani 1 1 d . . . . .
H30A H 0.0559 0.6982 0.6340 0.104 Uiso 1 1 calc R U . . .
H30B H 0.0933 0.7867 0.7181 0.104 Uiso 1 1 calc R U . . .
H30C H -0.0556 0.6518 0.6893 0.104 Uiso 1 1 calc R U . . .
C31 C 0.3057(3) 0.5211(2) 0.92688(13) 0.0439(6) Uani 1 1 d . . . . .
H31 H 0.3855 0.5459 0.8981 0.053 Uiso 1 1 calc R U . . .
C32 C 0.2309(3) 0.3605(3) 0.91494(16) 0.0601(7) Uani 1 1 d . . . . .
H32A H 0.1543 0.3330 0.9442 0.090 Uiso 1 1 calc R U . . .
H32B H 0.2970 0.3328 0.9304 0.090 Uiso 1 1 calc R U . . .
H32C H 0.1942 0.3147 0.8627 0.090 Uiso 1 1 calc R U . . .
C33 C 0.3668(4) 0.5962(3) 1.00940(15) 0.0667(8) Uani 1 1 d . . . . .
H33A H 0.4179 0.6969 1.0156 0.100 Uiso 1 1 calc R U . . .
H33B H 0.4298 0.5652 1.0252 0.100 Uiso 1 1 calc R U . . .
H33C H 0.2910 0.5737 1.0393 0.100 Uiso 1 1 calc R U . . .
C34 C 0.8175(4) 0.9717(4) 0.94865(19) 0.0979(14) Uani 1 1 d . . . . .
H34A H 0.8452 0.9231 0.9770 0.147 Uiso 1 1 calc R U . . .
H34B H 0.7223 0.9517 0.9549 0.147 Uiso 1 1 calc R U . . .
H34C H 0.8803 1.0720 0.9663 0.147 Uiso 1 1 calc R U . . .
C35 C 0.9726(3) 0.9643(3) 0.8559(2) 0.0787(10) Uani 1 1 d . . . . .
H35A H 1.0309 1.0649 0.8759 0.118 Uiso 1 1 calc R U . . .
H35B H 0.9764 0.9392 0.8030 0.118 Uiso 1 1 calc R U . . .
H35C H 1.0065 0.9157 0.8807 0.118 Uiso 1 1 calc R U . . .
H1A H 0.729(3) 0.731(3) 0.7719(14) 0.054(7) Uiso 1 1 d . . . . .
H1B H 0.617(3) 0.735(3) 0.8460(13) 0.054(7) Uiso 1 1 d . . . . .
H1C H 0.763(3) 0.701(3) 0.8666(15) 0.066(8) Uiso 1 1 d . . . . .
H4 H 0.791(3) 0.960(3) 0.8440(16) 0.065(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.1282(18) . ?
Ca1 N2 2.3447(19) . ?
Ca1 N1 2.3854(18) . ?
Ca1 N3 2.529(2) . ?
Ca1 H1A 2.46(3) . ?
Ca1 H1B 2.42(2) . ?
N1 C2 1.326(3) . ?
N1 C4 1.427(3) . ?
N2 C16 1.309(3) . ?
N2 C18 1.474(3) . ?
N3 C20 1.450(4) . ?
N3 C19 1.456(4) . ?
N3 C21 1.486(4) . ?
N4 C35 1.478(4) . ?
N4 C34 1.481(4) . ?
N4 B1 1.584(4) . ?
N4 H4 0.85(3) . ?
O1 C22 1.317(3) . ?
B1 H1A 1.16(3) . ?
B1 H1B 1.09(3) . ?
B1 H1C 1.13(3) . ?
C1 C2 1.404(3) . ?
C1 C16 1.405(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.513(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.406(3) . ?
C4 C5 1.415(3) . ?
C5 C6 1.395(3) . ?
C5 C13 1.517(3) . ?
C6 C7 1.372(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.529(3) . ?
C10 C11 1.491(5) . ?
C10 C12 1.525(4) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.523(3) . ?
C13 C14 1.529(4) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.520(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.519(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.413(3) . ?
C22 C23 1.416(3) . ?
C23 C24 1.390(3) . ?
C23 C31 1.512(3) . ?
C24 C25 1.382(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.522(3) . ?
C28 C29 1.523(4) . ?
C28 C30 1.524(4) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.525(3) . ?
C31 C33 1.525(3) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 N2 108.39(8) . . ?
O1 Ca1 N1 111.47(7) . . ?
N2 Ca1 N1 79.52(7) . . ?
O1 Ca1 N3 95.72(7) . . ?
N2 Ca1 N3 72.42(7) . . ?
N1 Ca1 N3 145.91(7) . . ?
O1 Ca1 H1A 131.7(6) . . ?
N2 Ca1 H1A 118.2(6) . . ?
N1 Ca1 H1A 89.3(6) . . ?
N3 Ca1 H1A 87.3(6) . . ?
O1 Ca1 H1B 88.0(7) . . ?
N2 Ca1 H1B 162.8(7) . . ?
N1 Ca1 H1B 99.7(6) . . ?
N3 Ca1 H1B 101.5(6) . . ?
H1A Ca1 H1B 44.6(9) . . ?
C2 N1 C4 119.58(18) . . ?
C2 N1 Ca1 122.48(14) . . ?
C4 N1 Ca1 117.17(13) . . ?
C16 N2 C18 117.9(2) . . ?
C16 N2 Ca1 121.92(16) . . ?
C18 N2 Ca1 115.78(17) . . ?
C20 N3 C19 110.9(3) . . ?
C20 N3 C21 108.0(3) . . ?
C19 N3 C21 109.1(3) . . ?
C20 N3 Ca1 118.23(18) . . ?
C19 N3 Ca1 104.98(16) . . ?
C21 N3 Ca1 105.26(17) . . ?
C35 N4 C34 110.6(2) . . ?
C35 N4 B1 111.7(2) . . ?
C34 N4 B1 111.6(3) . . ?
C35 N4 H4 111(2) . . ?
C34 N4 H4 107(2) . . ?
B1 N4 H4 105(2) . . ?
C22 O1 Ca1 152.17(15) . . ?
N4 B1 H1A 106.3(13) . . ?
N4 B1 H1B 107.5(14) . . ?
H1A B1 H1B 110.4(18) . . ?
N4 B1 H1C 107.7(14) . . ?
H1A B1 H1C 112.5(19) . . ?
H1B B1 H1C 112(2) . . ?
C2 C1 C16 131.2(2) . . ?
C2 C1 H1 114.4 . . ?
C16 C1 H1 114.4 . . ?
N1 C2 C1 124.3(2) . . ?
N1 C2 C3 120.2(2) . . ?
C1 C2 C3 115.5(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 120.06(19) . . ?
C9 C4 N1 119.35(19) . . ?
C5 C4 N1 120.4(2) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 C13 119.3(2) . . ?
C4 C5 C13 122.53(19) . . ?
C7 C6 C5 122.2(2) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 118.9(2) . . ?
C8 C9 C10 119.2(2) . . ?
C4 C9 C10 121.8(2) . . ?
C11 C10 C12 110.1(3) . . ?
C11 C10 C9 113.1(2) . . ?
C12 C10 C9 111.3(2) . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C9 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C15 113.7(2) . . ?
C5 C13 C14 111.4(2) . . ?
C15 C13 C14 108.1(2) . . ?
C5 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C1 124.5(2) . . ?
N2 C16 C17 120.1(2) . . ?
C1 C16 C17 115.3(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 110.3(2) . . ?
N2 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
N2 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N3 C19 C18 112.6(3) . . ?
N3 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
N3 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C27 120.5(2) . . ?
O1 C22 C23 120.2(2) . . ?
C27 C22 C23 119.3(2) . . ?
C24 C23 C22 119.0(2) . . ?
C24 C23 C31 121.9(2) . . ?
C22 C23 C31 119.1(2) . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 119.4(2) . . ?
C26 C27 C28 122.0(2) . . ?
C22 C27 C28 118.6(2) . . ?
C27 C28 C29 110.8(2) . . ?
C27 C28 C30 114.6(2) . . ?
C29 C28 C30 110.4(2) . . ?
C27 C28 H28 106.9 . . ?
C29 C28 H28 106.9 . . ?
C30 C28 H28 106.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 109.8(2) . . ?
C23 C31 C33 114.3(2) . . ?
C32 C31 C33 110.4(2) . . ?
C23 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.051

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_complex_6
_database_code_depnum_ccdc_archive 'CCDC 1912106'
loop_
_audit_author_name
_audit_author_address
'Xizhou Zheng'
;Soochow University
China
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-07-09 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         'C39 H69 B Ca N4 O'
_chemical_formula_sum            '	C39 H69 B Ca N4 O'
_chemical_formula_weight         660.87

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'
B B 0.0013 0.0007 '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      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                   12.6088(4)
_cell_length_b                   15.1912(7)
_cell_length_c                   21.9255(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.1440(10)
_cell_angle_gamma                90
_cell_volume                     4034.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.57

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.088
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   0.965
_exptl_transmission_factor_max   0.978
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.188
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63556
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9279
_reflns_number_gt                5957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+4.1100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9279
_refine_ls_number_parameters     447
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1948
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2938(3) -0.0083(3) 0.18963(16) 0.0387(8) Uani 1 1 d . . . . .
Ca1 Ca 0.25884(4) 0.06468(4) 0.29458(2) 0.02716(15) Uani 1 1 d . . . . .
N1 N 0.09533(16) 0.15430(14) 0.25693(10) 0.0254(4) Uani 1 1 d . . . . .
N2 N 0.14516(18) 0.00906(16) 0.35554(11) 0.0354(5) Uani 1 1 d . . . . .
N3 N 0.3550(2) -0.06562(16) 0.36193(11) 0.0375(6) Uani 1 1 d . . . . .
N4 N 0.31605(19) -0.04813(17) 0.12692(11) 0.0339(5) Uani 1 1 d D . . . .
O1 O 0.39405(15) 0.14842(13) 0.34178(9) 0.0358(5) Uani 1 1 d . . . . .
C1 C 0.0394(2) 0.1419(2) 0.35380(13) 0.0347(6) Uani 1 1 d . . . . .
H1 H 0.007765 0.175871 0.380630 0.042 Uiso 1 1 calc R U . . .
C2 C -0.0396(2) 0.25977(19) 0.27752(14) 0.0359(6) Uani 1 1 d . . . . .
H2A H -0.007077 0.303315 0.255084 0.054 Uiso 1 1 calc R U . . .
H2B H -0.051564 0.286616 0.315718 0.054 Uiso 1 1 calc R U . . .
H2C H -0.110414 0.239641 0.249638 0.054 Uiso 1 1 calc R U . . .
C3 C 0.0606(2) 0.18618(16) 0.19299(11) 0.0244(5) Uani 1 1 d . . . . .
C4 C -0.0360(2) 0.15152(16) 0.15084(12) 0.0257(5) Uani 1 1 d . . . . .
C5 C -0.0655(2) 0.17939(18) 0.08779(12) 0.0323(6) Uani 1 1 d . . . . .
H5 H -0.130746 0.156774 0.059127 0.039 Uiso 1 1 calc R U . . .
C6 C -0.0018(2) 0.23922(19) 0.06606(13) 0.0346(6) Uani 1 1 d . . . . .
H6 H -0.022445 0.256712 0.022750 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0910(2) 0.27296(18) 0.10741(13) 0.0327(6) Uani 1 1 d . . . . .
H7 H 0.134379 0.314299 0.092337 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1239(2) 0.24829(17) 0.17124(12) 0.0287(5) Uani 1 1 d . . . . .
C9 C -0.1039(2) 0.08190(17) 0.17263(13) 0.0302(6) Uani 1 1 d . . . . .
H9 H -0.089487 0.088172 0.219633 0.036 Uiso 1 1 calc R U . . .
C10 C -0.0650(3) -0.0088(2) 0.15992(16) 0.0466(8) Uani 1 1 d . . . . .
H10A H -0.075402 -0.016147 0.114224 0.070 Uiso 1 1 calc R U . . .
H10B H -0.107844 -0.053602 0.174861 0.070 Uiso 1 1 calc R U . . .
H10C H 0.013435 -0.015413 0.182457 0.070 Uiso 1 1 calc R U . . .
C11 C -0.2278(2) 0.0913(2) 0.14306(17) 0.0504(8) Uani 1 1 d . . . . .
H11A H -0.250415 0.151647 0.149211 0.076 Uiso 1 1 calc R U . . .
H11B H -0.266961 0.049991 0.163393 0.076 Uiso 1 1 calc R U . . .
H11C H -0.245638 0.078482 0.097527 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2223(2) 0.2937(2) 0.21587(14) 0.0374(7) Uani 1 1 d . . . . .
H12 H 0.232564 0.268513 0.259261 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1982(3) 0.3919(2) 0.21902(19) 0.0634(10) Uani 1 1 d . . . . .
H13A H 0.257469 0.419684 0.252082 0.095 Uiso 1 1 calc R U . . .
H13B H 0.127782 0.399782 0.229057 0.095 Uiso 1 1 calc R U . . .
H13C H 0.193958 0.419272 0.177923 0.095 Uiso 1 1 calc R U . . .
C14 C 0.3281(3) 0.2791(3) 0.1976(2) 0.0671(12) Uani 1 1 d . . . . .
H14A H 0.343584 0.215820 0.197691 0.101 Uiso 1 1 calc R U . . .
H14B H 0.389190 0.308837 0.228207 0.101 Uiso 1 1 calc R U . . .
H14C H 0.320201 0.302991 0.155057 0.101 Uiso 1 1 calc R U . . .
C15 C 0.0377(2) 0.18226(18) 0.29622(12) 0.0289(6) Uani 1 1 d . . . . .
C16 C 0.0802(2) 0.0590(2) 0.37867(13) 0.0366(7) Uani 1 1 d . . . . .
C17 C 0.0425(3) 0.0283(3) 0.43500(16) 0.0533(9) Uani 1 1 d . . . . .
H17A H 0.003622 -0.027983 0.424803 0.080 Uiso 1 1 calc R U . . .
H17B H -0.007324 0.072225 0.444742 0.080 Uiso 1 1 calc R U . . .
H17C H 0.106849 0.020773 0.471884 0.080 Uiso 1 1 calc R U . . .
C18 C 0.1724(3) -0.0789(2) 0.38352(16) 0.0469(8) Uani 1 1 d . . . . .
H18A H 0.105065 -0.115866 0.373170 0.056 Uiso 1 1 calc R U . . .
H18B H 0.199554 -0.073766 0.430299 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2594(3) -0.1224(2) 0.35866(15) 0.0455(8) Uani 1 1 d . . . . .
H19A H 0.284964 -0.176598 0.383494 0.055 Uiso 1 1 calc R U . . .
H19B H 0.225964 -0.139967 0.313946 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4056(3) -0.0343(2) 0.42708(14) 0.0459(8) Uani 1 1 d . . . . .
H20A H 0.426876 -0.084951 0.455583 0.069 Uiso 1 1 calc R U . . .
H20B H 0.352406 0.001981 0.440953 0.069 Uiso 1 1 calc R U . . .
H20C H 0.471269 0.000796 0.428091 0.069 Uiso 1 1 calc R U . . .
C21 C 0.4382(3) -0.1160(2) 0.34117(17) 0.0556(9) Uani 1 1 d . . . . .
H21A H 0.500180 -0.077425 0.340537 0.083 Uiso 1 1 calc R U . . .
H21B H 0.405067 -0.139419 0.298457 0.083 Uiso 1 1 calc R U . . .
H21C H 0.464903 -0.164833 0.370674 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4657(2) 0.18491(16) 0.38993(12) 0.0266(5) Uani 1 1 d . . . . .
C23 C 0.5803(2) 0.18313(18) 0.39484(15) 0.0362(6) Uani 1 1 d . . . . .
C24 C 0.6541(2) 0.2243(2) 0.44607(17) 0.0475(8) Uani 1 1 d . . . . .
H24 H 0.730788 0.222672 0.449440 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6185(3) 0.2674(2) 0.49184(16) 0.0538(9) Uani 1 1 d . . . . .
H25 H 0.669837 0.296995 0.525576 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5082(3) 0.2672(2) 0.48841(14) 0.0458(8) Uani 1 1 d . . . . .
H26 H 0.484281 0.295856 0.520733 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4309(2) 0.22638(18) 0.43920(12) 0.0307(6) Uani 1 1 d . . . . .
C28 C 0.3098(2) 0.22675(19) 0.43664(13) 0.0358(6) Uani 1 1 d . . . . .
H28 H 0.273394 0.180968 0.404944 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2554(3) 0.3138(2) 0.41232(17) 0.0517(8) Uani 1 1 d . . . . .
H29A H 0.176705 0.311069 0.409997 0.078 Uiso 1 1 calc R U . . .
H29B H 0.263802 0.325489 0.369953 0.078 Uiso 1 1 calc R U . . .
H29C H 0.290496 0.361164 0.441297 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2880(3) 0.2014(3) 0.49892(16) 0.0548(9) Uani 1 1 d . . . . .
H30A H 0.319253 0.246291 0.531018 0.082 Uiso 1 1 calc R U . . .
H30B H 0.322442 0.144413 0.513036 0.082 Uiso 1 1 calc R U . . .
H30C H 0.208201 0.197284 0.492979 0.082 Uiso 1 1 calc R U . . .
C31 C 0.4194(2) -0.0137(2) 0.11229(15) 0.0442(7) Uani 1 1 d . . . . .
H31 H 0.411408 -0.023875 0.066167 0.053 Uiso 1 1 calc R U . . .
C32 C 0.4409(4) 0.0811(3) 0.1255(2) 0.0725(12) Uani 1 1 d . . . . .
H32A H 0.373213 0.114595 0.106919 0.109 Uiso 1 1 calc R U . . .
H32B H 0.498994 0.100770 0.106830 0.109 Uiso 1 1 calc R U . . .
H32C H 0.464764 0.090651 0.171505 0.109 Uiso 1 1 calc R U . . .
C33 C 0.5162(3) -0.0685(3) 0.1503(2) 0.0641(11) Uani 1 1 d . . . . .
H33A H 0.582669 -0.052944 0.137921 0.096 Uiso 1 1 calc R U . . .
H33B H 0.499816 -0.131164 0.141867 0.096 Uiso 1 1 calc R U . . .
H33C H 0.528364 -0.056875 0.195722 0.096 Uiso 1 1 calc R U . . .
C34 C 0.2169(2) -0.0512(2) 0.06932(13) 0.0397(7) Uani 1 1 d . . . . .
H34 H 0.241832 -0.076976 0.033654 0.048 Uiso 1 1 calc R U . . .
C35 C 0.1687(3) 0.0385(3) 0.04812(17) 0.0581(9) Uani 1 1 d . . . . .
H35A H 0.139854 0.064367 0.081254 0.087 Uiso 1 1 calc R U . . .
H35B H 0.108612 0.032594 0.008842 0.087 Uiso 1 1 calc R U . . .
H35C H 0.226260 0.076805 0.040527 0.087 Uiso 1 1 calc R U . . .
C36 C 0.1317(3) -0.1128(2) 0.08221(16) 0.0489(8) Uani 1 1 d . . . . .
H36A H 0.166541 -0.169260 0.097724 0.073 Uiso 1 1 calc R U . . .
H36B H 0.072664 -0.122382 0.042921 0.073 Uiso 1 1 calc R U . . .
H36C H 0.100541 -0.086855 0.114345 0.073 Uiso 1 1 calc R U . . .
C37 C 0.6189(3) 0.1358(2) 0.3449(2) 0.0596(10) Uani 1 1 d . . . . .
H37 H 0.562188 0.090607 0.325036 0.071 Uiso 1 1 calc R U . . .
C38 C 0.6292(4) 0.1999(4) 0.2927(2) 0.0902(16) Uani 1 1 d . . . . .
H38A H 0.559220 0.231300 0.276007 0.135 Uiso 1 1 calc R U . . .
H38B H 0.646808 0.167014 0.258348 0.135 Uiso 1 1 calc R U . . .
H38C H 0.688188 0.242437 0.310507 0.135 Uiso 1 1 calc R U . . .
C39 C 0.7284(5) 0.0883(5) 0.3731(4) 0.146(3) Uani 1 1 d . U . . .
H39A H 0.782740 0.130021 0.398014 0.220 Uiso 1 1 calc R U . . .
H39B H 0.755328 0.064110 0.338742 0.220 Uiso 1 1 calc R U . . .
H39C H 0.717434 0.040408 0.400651 0.220 Uiso 1 1 calc R U . . .
H4 H 0.334(3) -0.1028(11) 0.137(2) 0.084(15) Uiso 1 1 d D . . . .
H1C H 0.244(3) -0.058(2) 0.2088(17) 0.063(11) Uiso 1 1 d . . . . .
H1B H 0.371(3) 0.000(2) 0.2250(15) 0.047(9) Uiso 1 1 d . . . . .
H1A H 0.260(3) 0.059(2) 0.1814(15) 0.048(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N4 1.597(4) . ?
B1 Ca1 2.698(3) . ?
Ca1 O1 2.1481(19) . ?
Ca1 N2 2.371(2) . ?
Ca1 N1 2.416(2) . ?
Ca1 N3 2.564(2) . ?
N1 C15 1.341(3) . ?
N1 C3 1.432(3) . ?
N2 C16 1.317(4) . ?
N2 C18 1.471(4) . ?
N3 C19 1.468(4) . ?
N3 C21 1.470(4) . ?
N3 C20 1.472(4) . ?
N4 C34 1.511(4) . ?
N4 C31 1.519(4) . ?
O1 C22 1.307(3) . ?
C1 C15 1.399(4) . ?
C1 C16 1.410(4) . ?
C2 C15 1.511(4) . ?
C3 C8 1.403(3) . ?
C3 C4 1.410(3) . ?
C4 C5 1.394(4) . ?
C4 C9 1.519(3) . ?
C5 C6 1.382(4) . ?
C6 C7 1.366(4) . ?
C7 C8 1.396(4) . ?
C8 C12 1.516(4) . ?
C9 C10 1.514(4) . ?
C9 C11 1.522(4) . ?
C12 C14 1.512(4) . ?
C12 C13 1.528(5) . ?
C16 C17 1.515(4) . ?
C18 C19 1.506(5) . ?
C22 C23 1.419(4) . ?
C22 C27 1.421(4) . ?
C23 C24 1.392(4) . ?
C23 C37 1.500(4) . ?
C24 C25 1.373(5) . ?
C25 C26 1.371(5) . ?
C26 C27 1.383(4) . ?
C27 C28 1.513(4) . ?
C28 C30 1.515(4) . ?
C28 C29 1.517(4) . ?
C31 C32 1.479(5) . ?
C31 C33 1.521(5) . ?
C34 C36 1.509(5) . ?
C34 C35 1.513(5) . ?
C37 C39 1.527(6) . ?
C37 C38 1.536(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 B1 Ca1 177.9(3) . . ?
O1 Ca1 N2 117.56(8) . . ?
O1 Ca1 N1 108.57(8) . . ?
N2 Ca1 N1 78.53(7) . . ?
O1 Ca1 N3 89.71(8) . . ?
N2 Ca1 N3 70.32(8) . . ?
N1 Ca1 N3 148.61(8) . . ?
O1 Ca1 B1 110.99(10) . . ?
N2 Ca1 B1 127.01(11) . . ?
N1 Ca1 B1 105.44(9) . . ?
N3 Ca1 B1 90.62(10) . . ?
C15 N1 C3 116.7(2) . . ?
C15 N1 Ca1 121.48(17) . . ?
C3 N1 Ca1 121.63(15) . . ?
C16 N2 C18 117.5(2) . . ?
C16 N2 Ca1 123.35(19) . . ?
C18 N2 Ca1 116.82(19) . . ?
C19 N3 C21 109.0(3) . . ?
C19 N3 C20 111.5(3) . . ?
C21 N3 C20 108.3(2) . . ?
C19 N3 Ca1 100.10(17) . . ?
C21 N3 Ca1 119.2(2) . . ?
C20 N3 Ca1 108.52(18) . . ?
C34 N4 C31 113.2(2) . . ?
C34 N4 B1 115.4(2) . . ?
C31 N4 B1 114.7(2) . . ?
C22 O1 Ca1 156.66(18) . . ?
C15 C1 C16 130.7(3) . . ?
C8 C3 C4 119.9(2) . . ?
C8 C3 N1 120.8(2) . . ?
C4 C3 N1 119.2(2) . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 C9 120.4(2) . . ?
C3 C4 C9 120.9(2) . . ?
C6 C5 C4 121.4(3) . . ?
C7 C6 C5 119.4(3) . . ?
C6 C7 C8 121.7(2) . . ?
C7 C8 C3 118.9(2) . . ?
C7 C8 C12 119.1(2) . . ?
C3 C8 C12 121.9(2) . . ?
C10 C9 C4 109.6(2) . . ?
C10 C9 C11 110.7(3) . . ?
C4 C9 C11 113.7(2) . . ?
C14 C12 C8 112.7(2) . . ?
C14 C12 C13 110.9(3) . . ?
C8 C12 C13 109.6(3) . . ?
N1 C15 C1 124.5(3) . . ?
N1 C15 C2 119.8(2) . . ?
C1 C15 C2 115.7(2) . . ?
N2 C16 C1 124.4(2) . . ?
N2 C16 C17 120.4(3) . . ?
C1 C16 C17 115.3(3) . . ?
N2 C18 C19 110.9(3) . . ?
N3 C19 C18 113.3(3) . . ?
O1 C22 C23 120.9(2) . . ?
O1 C22 C27 120.8(2) . . ?
C23 C22 C27 118.3(2) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 C37 121.7(3) . . ?
C22 C23 C37 119.0(3) . . ?
C25 C24 C23 121.6(3) . . ?
C26 C25 C24 119.4(3) . . ?
C25 C26 C27 121.8(3) . . ?
C26 C27 C22 119.5(3) . . ?
C26 C27 C28 120.8(3) . . ?
C22 C27 C28 119.7(2) . . ?
C27 C28 C30 113.6(3) . . ?
C27 C28 C29 111.7(3) . . ?
C30 C28 C29 111.1(3) . . ?
C32 C31 N4 114.5(3) . . ?
C32 C31 C33 110.5(3) . . ?
N4 C31 C33 107.5(3) . . ?
C36 C34 N4 109.2(2) . . ?
C36 C34 C35 111.7(3) . . ?
N4 C34 C35 113.4(3) . . ?
C23 C37 C39 111.8(4) . . ?
C23 C37 C38 110.6(3) . . ?
C39 C37 C38 110.3(4) . . ?

_refine_diff_density_max         1.370
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.069

