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

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

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1910583'
loop_
_audit_author_name
_audit_author_address
'nan Li'
;peking university
China
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H60 B2 Mg2 N4 O6'
_chemical_formula_sum            'C44 H60 B2 Mg2 N4 O6'
_chemical_formula_weight         811.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Mg B'
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'
Mg Mg 0.0486 0.0363 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.0637(3)
_cell_length_b                   14.0668(6)
_cell_length_c                   16.2694(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.484(3)
_cell_angle_gamma                90
_cell_volume                     2070.47(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4777
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      29.6310
_cell_measurement_theta_min      3.7800
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17412
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.575
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  27.00   0.50   24.00    --   -1.70 -82.00 120.00   74
  2  ω    -29.00  -2.00   0.50   24.00    --   -1.70 -82.00 -60.00   54
  3  ω     -4.00  30.00   0.50   24.00    --   -1.70 -82.00  30.00   68
  4  ω    -89.00  43.00   0.50   24.00    --   -1.70   0.00-150.00  264
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0001591000
_diffrn_orient_matrix_UB_12      0.0400993000
_diffrn_orient_matrix_UB_13      0.0263944000
_diffrn_orient_matrix_UB_21      0.0430963000
_diffrn_orient_matrix_UB_22      -0.0254513000
_diffrn_orient_matrix_UB_23      0.0304754000
_diffrn_orient_matrix_UB_31      0.0655092000
_diffrn_orient_matrix_UB_32      0.0168820000
_diffrn_orient_matrix_UB_33      -0.0168246000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3627
_reflns_number_total             4662
_reflns_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1055P)²+1.9235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,
 H15b), C16(H16a,H16b), C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b),
 C20(H20a,H20b), C21(H21a,H21b), C22(H22a,H22b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.46190(9) 0.44363(6) 0.64797(5) 0.0199(2) Uani 1 1 d . . . . .
O1 O 0.64527(18) 0.51409(12) 0.70608(11) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.42350(19) 0.40732(14) 0.77080(11) 0.0278(4) Uani 1 1 d . . . . .
O3 O 0.26650(18) 0.35321(13) 0.62082(11) 0.0247(4) Uani 1 1 d . . . . .
N2 N 0.61842(19) 0.43838(12) 0.41355(10) 0.0126(4) Uani 1 1 d . . . . .
N1 N 0.58541(19) 0.38507(13) 0.55898(10) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.8367(2) 0.21588(15) 0.45707(13) 0.0143(4) Uani 1 1 d . . . . .
C2 C 0.8980(2) 0.20368(16) 0.37926(14) 0.0170(4) Uani 1 1 d . . . . .
H2 H 0.960845 0.152823 0.370861 0.020 Uiso 1 1 calc R . . . .
C3 C 0.8642(2) 0.26708(17) 0.31636(13) 0.0174(4) Uani 1 1 d . . . . .
H3 H 0.904725 0.258197 0.265756 0.021 Uiso 1 1 calc R . . . .
C4 C 0.7706(2) 0.34438(16) 0.32692(13) 0.0153(4) Uani 1 1 d . . . . .
H4 H 0.749191 0.385377 0.282963 0.018 Uiso 1 1 calc R . . . .
C5 C 0.7080(2) 0.36167(15) 0.40255(12) 0.0123(4) Uani 1 1 d . . . . .
C6 C 0.7413(2) 0.29531(14) 0.46879(12) 0.0118(4) Uani 1 1 d . . . . .
C7 C 0.8674(3) 0.15157(17) 0.52321(15) 0.0210(5) Uani 1 1 d . . . . .
H7 H 0.929998 0.100084 0.516639 0.025 Uiso 1 1 calc R . . . .
C8 C 0.8043(3) 0.16568(17) 0.59701(14) 0.0222(5) Uani 1 1 d . . . . .
H8 H 0.825626 0.123336 0.639993 0.027 Uiso 1 1 calc R . . . .
C9 C 0.7087(3) 0.24209(16) 0.60930(13) 0.0185(5) Uani 1 1 d . . . . .
H9 H 0.666188 0.248510 0.659607 0.022 Uiso 1 1 calc R . . . .
C10 C 0.6763(2) 0.30902(15) 0.54681(12) 0.0134(4) Uani 1 1 d . . . . .
C11 C 0.2756(3) 0.2777(2) 0.56024(16) 0.0291(6) Uani 1 1 d . . . . .
H11A H 0.214380 0.224031 0.573644 0.035 Uiso 1 1 calc R . . . .
H11B H 0.376739 0.256265 0.556780 0.035 Uiso 1 1 calc R . . . .
C12 C 0.2181(4) 0.3247(3) 0.47986(18) 0.0433(8) Uani 1 1 d . . . . .
H12A H 0.298952 0.351387 0.450932 0.052 Uiso 1 1 calc R . . . .
H12B H 0.165731 0.279057 0.444219 0.052 Uiso 1 1 calc R . . . .
C13 C 0.1150(3) 0.4021(3) 0.5056(2) 0.0464(8) Uani 1 1 d . . . . .
H13A H 0.145965 0.463685 0.486030 0.056 Uiso 1 1 calc R . . . .
H13B H 0.014542 0.389947 0.484127 0.056 Uiso 1 1 calc R . . . .
C14 C 0.1255(3) 0.3986(2) 0.5982(2) 0.0368(7) Uani 1 1 d . . . . .
H14A H 0.122538 0.462180 0.621038 0.044 Uiso 1 1 calc R . . . .
H14B H 0.044568 0.361924 0.618284 0.044 Uiso 1 1 calc R . . . .
C15 C 0.2822(3) 0.4059(2) 0.80760(17) 0.0292(6) Uani 1 1 d . . . . .
H15A H 0.230590 0.346775 0.794888 0.035 Uiso 1 1 calc R . . . .
H15B H 0.220931 0.458384 0.787354 0.035 Uiso 1 1 calc R . . . .
C16 C 0.3168(4) 0.4149(3) 0.89888(18) 0.0403(7) Uani 1 1 d . . . . .
H16A H 0.239143 0.387774 0.930006 0.048 Uiso 1 1 calc R . . . .
H16B H 0.332541 0.480629 0.915129 0.048 Uiso 1 1 calc R . . . .
C17 C 0.4602(3) 0.3567(2) 0.90953(18) 0.0397(7) Uani 1 1 d . . . . .
H17A H 0.517714 0.374924 0.959271 0.048 Uiso 1 1 calc R . . . .
H17B H 0.439514 0.289141 0.911380 0.048 Uiso 1 1 calc R . . . .
C18 C 0.5390(3) 0.3822(2) 0.83397(17) 0.0319(6) Uani 1 1 d . . . . .
H18A H 0.605014 0.435573 0.845081 0.038 Uiso 1 1 calc R . . . .
H18B H 0.596438 0.328681 0.816098 0.038 Uiso 1 1 calc R . . . .
C19 C 0.7966(3) 0.48125(19) 0.70610(17) 0.0285(6) Uani 1 1 d . . . . .
H19A H 0.831982 0.483773 0.651060 0.034 Uiso 1 1 calc R . . . .
H19B H 0.804963 0.416460 0.726254 0.034 Uiso 1 1 calc R . . . .
C20 C 0.8834(3) 0.5487(2) 0.76314(19) 0.0349(6) Uani 1 1 d . . . . .
H20A H 0.985151 0.554035 0.748431 0.042 Uiso 1 1 calc R . . . .
H20B H 0.881616 0.528480 0.820078 0.042 Uiso 1 1 calc R . . . .
C21 C 0.8000(3) 0.6419(2) 0.74851(17) 0.0307(6) Uani 1 1 d . . . . .
H21A H 0.817285 0.685140 0.794554 0.037 Uiso 1 1 calc R . . . .
H21B H 0.828084 0.672810 0.698495 0.037 Uiso 1 1 calc R . . . .
C22 C 0.6403(3) 0.60915(19) 0.74071(17) 0.0287(6) Uani 1 1 d . . . . .
H22A H 0.598424 0.607894 0.794164 0.034 Uiso 1 1 calc R . . . .
H22B H 0.581313 0.651097 0.704607 0.034 Uiso 1 1 calc R . . . .
B1 B 0.5564(2) 0.45131(17) 0.49254(14) 0.0118(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.1089(18) . ?
Mg1 O2 2.1119(19) . ?
Mg1 O3 2.2033(19) . ?
Mg1 N2 2.0489(19) 3_666 ?
Mg1 N1 2.0554(19) . ?
Mg1 B1 2.719(2) 3_666 ?
Mg1 B1 2.721(2) . ?
O1 C19 1.447(3) . ?
O1 C22 1.453(3) . ?
O2 C15 1.446(3) . ?
O2 C18 1.465(3) . ?
O3 C11 1.454(3) . ?
O3 C14 1.455(3) . ?
N2 C5 1.369(3) . ?
N2 B1 1.445(3) . ?
N1 C10 1.372(3) . ?
N1 B1 1.439(3) . ?
C1 C2 1.423(3) . ?
C1 C6 1.433(3) . ?
C1 C7 1.420(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.407(3) . ?
C5 C6 1.444(3) . ?
C6 C10 1.444(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.528(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.511(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.504(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.536(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.502(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.513(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.525(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.517(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
B1 B1 1.735(5) 3_666 ?

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 Mg1 O2 81.96(7) . . ?
O1 Mg1 O3 164.40(8) . . ?
O1 Mg1 B1 96.54(7) . . ?
O1 Mg1 B1 97.33(7) . 3_666 ?
O2 Mg1 O3 82.73(7) . . ?
O2 Mg1 B1 157.22(8) . 3_666 ?
O2 Mg1 B1 165.54(8) . . ?
O3 Mg1 B1 97.54(7) . . ?
O3 Mg1 B1 97.93(7) . 3_666 ?
N2 Mg1 O1 94.89(7) 3_666 . ?
N2 Mg1 O2 125.74(8) 3_666 . ?
N2 Mg1 O3 96.45(8) 3_666 . ?
N2 Mg1 N1 99.97(8) 3_666 . ?
N2 Mg1 B1 31.48(7) 3_666 3_666 ?
N2 Mg1 B1 68.68(7) 3_666 . ?
N1 Mg1 O1 93.21(7) . . ?
N1 Mg1 O2 134.25(8) . . ?
N1 Mg1 O3 95.34(7) . . ?
N1 Mg1 B1 31.31(7) . . ?
N1 Mg1 B1 68.51(7) . 3_666 ?
B1 Mg1 B1 37.20(9) 3_666 . ?
C19 O1 Mg1 124.83(15) . . ?
C19 O1 C22 110.20(18) . . ?
C22 O1 Mg1 124.36(15) . . ?
C15 O2 Mg1 126.60(15) . . ?
C15 O2 C18 108.60(19) . . ?
C18 O2 Mg1 124.77(15) . . ?
C11 O3 Mg1 118.63(14) . . ?
C11 O3 C14 103.5(2) . . ?
C14 O3 Mg1 118.70(16) . . ?
C5 N2 Mg1 140.42(14) . 3_666 ?
C5 N2 B1 118.78(17) . . ?
B1 N2 Mg1 100.76(13) . 3_666 ?
C10 N1 Mg1 140.50(15) . . ?
C10 N1 B1 118.71(17) . . ?
B1 N1 Mg1 100.78(13) . . ?
C2 C1 C6 118.92(19) . . ?
C7 C1 C2 121.87(19) . . ?
C7 C1 C6 119.21(19) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.12(19) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.5(2) . . ?
C5 C4 H4 119.2 . . ?
N2 C5 C4 121.65(19) . . ?
N2 C5 C6 120.72(18) . . ?
C4 C5 C6 117.63(18) . . ?
C1 C6 C5 120.36(18) . . ?
C1 C6 C10 120.18(18) . . ?
C5 C6 C10 119.46(18) . . ?
C1 C7 H7 120.1 . . ?
C8 C7 C1 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
N1 C10 C6 120.76(18) . . ?
N1 C10 C9 121.31(19) . . ?
C9 C10 C6 117.93(19) . . ?
O3 C11 H11A 111.1 . . ?
O3 C11 H11B 111.1 . . ?
O3 C11 C12 103.5(2) . . ?
H11A C11 H11B 109.0 . . ?
C12 C11 H11A 111.1 . . ?
C12 C11 H11B 111.1 . . ?
C11 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C13 C12 C11 105.0(2) . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 C12 104.5(3) . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
O3 C14 C13 105.7(2) . . ?
O3 C14 H14A 110.6 . . ?
O3 C14 H14B 110.6 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
O2 C15 H15A 110.6 . . ?
O2 C15 H15B 110.6 . . ?
O2 C15 C16 105.7(2) . . ?
H15A C15 H15B 108.7 . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
C15 C16 H16A 111.6 . . ?
C15 C16 H16B 111.6 . . ?
C15 C16 C17 101.0(2) . . ?
H16A C16 H16B 109.4 . . ?
C17 C16 H16A 111.6 . . ?
C17 C16 H16B 111.6 . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 C16 102.8(2) . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
O2 C18 C17 106.1(2) . . ?
O2 C18 H18A 110.5 . . ?
O2 C18 H18B 110.5 . . ?
C17 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
O1 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
O1 C19 C20 104.9(2) . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C19 C20 H20A 111.4 . . ?
C19 C20 H20B 111.4 . . ?
C19 C20 C21 102.1(2) . . ?
H20A C20 H20B 109.2 . . ?
C21 C20 H20A 111.4 . . ?
C21 C20 H20B 111.4 . . ?
C20 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C22 C21 C20 102.3(2) . . ?
C22 C21 H21A 111.3 . . ?
C22 C21 H21B 111.3 . . ?
O1 C22 C21 105.1(2) . . ?
O1 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
Mg1 B1 Mg1 142.80(9) 3_666 . ?
N2 B1 Mg1 169.39(16) . . ?
N2 B1 Mg1 47.76(10) . 3_666 ?
N2 B1 B1 119.2(2) . 3_666 ?
N1 B1 Mg1 169.27(15) . 3_666 ?
N1 B1 Mg1 47.91(10) . . ?
N1 B1 N2 121.55(18) . . ?
N1 B1 B1 119.2(2) . 3_666 ?
B1 B1 Mg1 71.33(14) 3_666 . ?
B1 B1 Mg1 71.47(14) 3_666 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C19 C20 -173.73(17) . . . . ?
Mg1 O1 C22 C21 -161.38(16) . . . . ?
Mg1 O2 C15 C16 -157.84(19) . . . . ?
Mg1 O2 C18 C17 -176.90(19) . . . . ?
Mg1 O3 C11 C12 -92.5(2) . . . . ?
Mg1 O3 C14 C13 93.6(2) . . . . ?
Mg1 N2 C5 C4 -3.7(3) 3_666 . . . ?
Mg1 N2 C5 C6 176.36(16) 3_666 . . . ?
Mg1 N2 B1 Mg1 175.3(8) 3_666 . . . ?
Mg1 N2 B1 N1 -178.75(17) 3_666 . . . ?
Mg1 N2 B1 B1 1.6(3) 3_666 . . 3_666 ?
Mg1 N1 C10 C6 179.24(16) . . . . ?
Mg1 N1 C10 C9 -0.5(3) . . . . ?
Mg1 N1 B1 Mg1 176.5(8) . . . 3_666 ?
Mg1 N1 B1 N2 -178.52(17) . . . . ?
Mg1 N1 B1 B1 1.2(3) . . . 3_666 ?
O1 C19 C20 C21 -33.4(3) . . . . ?
O2 C15 C16 C17 -36.3(3) . . . . ?
O3 C11 C12 C13 -27.1(3) . . . . ?
N2 C5 C6 C1 -179.19(18) . . . . ?
N2 C5 C6 C10 1.5(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C6 C10 N1 179.65(18) . . . . ?
C1 C6 C10 C9 -0.6(3) . . . . ?
C1 C7 C8 C9 0.4(4) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C1 C6 C10 179.38(18) . . . . ?
C2 C1 C7 C8 -179.3(2) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 N2 178.76(19) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C4 C5 C6 C10 -178.44(18) . . . . ?
C5 N2 B1 Mg1 -6.7(9) . . . . ?
C5 N2 B1 Mg1 178.0(2) . . . 3_666 ?
C5 N2 B1 N1 -0.7(3) . . . . ?
C5 N2 B1 B1 179.6(2) . . . 3_666 ?
C5 C6 C10 N1 -1.0(3) . . . . ?
C5 C6 C10 C9 178.75(18) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C6 C1 C7 C8 0.7(3) . . . . ?
C7 C1 C2 C3 179.3(2) . . . . ?
C7 C1 C6 C5 -179.88(19) . . . . ?
C7 C1 C6 C10 -0.6(3) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C8 C9 C10 N1 -178.6(2) . . . . ?
C8 C9 C10 C6 1.6(3) . . . . ?
C10 N1 B1 Mg1 179.7(2) . . . . ?
C10 N1 B1 Mg1 -3.8(9) . . . 3_666 ?
C10 N1 B1 N2 1.1(3) . . . . ?
C10 N1 B1 B1 -179.2(2) . . . 3_666 ?
C11 O3 C14 C13 -40.3(3) . . . . ?
C11 C12 C13 C14 3.0(3) . . . . ?
C12 C13 C14 O3 22.4(3) . . . . ?
C14 O3 C11 C12 41.4(2) . . . . ?
C15 O2 C18 C17 4.9(3) . . . . ?
C15 C16 C17 C18 38.5(3) . . . . ?
C16 C17 C18 O2 -27.4(3) . . . . ?
C18 O2 C15 C16 20.3(3) . . . . ?
C19 O1 C22 C21 10.0(3) . . . . ?
C19 C20 C21 C22 38.9(3) . . . . ?
C20 C21 C22 O1 -30.5(3) . . . . ?
C22 O1 C19 C20 14.9(3) . . . . ?
B1 N2 C5 C4 179.30(18) . . . . ?
B1 N2 C5 C6 -0.6(3) . . . . ?
B1 N1 C10 C6 -0.3(3) . . . . ?
B1 N1 C10 C9 179.97(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.795
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1910587'
loop_
_audit_author_name
_audit_author_address
'nan Li'
;peking university
China
;
_audit_update_record             
;
2019-04-28 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H120 B2 Ca2 N22 O6 P6'
_chemical_formula_sum            'C56 H120 B2 Ca2 N22 O6 P6'
_chemical_formula_weight         1485.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O P Ca B N'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.5167(7)
_cell_length_b                   23.8825(10)
_cell_length_c                   14.1982(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.347(6)
_cell_angle_gamma                90
_cell_volume                     3925.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11504
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.1780
_cell_measurement_theta_min      3.7550
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38547
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.412
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00   0.00   0.50   15.00    --   -3.50 -82.00 -30.00   64
  2  ω     51.00  77.00   0.50   15.00    --   -3.50  38.00   0.00   52
  3  ω    -33.00   0.00   0.50   15.00    --   -3.50 -82.00 -90.00   66
  4  ω    -26.00  17.00   0.50   15.00    --   -3.50  38.00   0.00   86
  5  ω    -34.00  38.00   0.50   15.00    --    3.60 -82.00 120.00  144
  6  ω    -14.00  76.00   0.50   15.00    --    3.60  38.00 -90.00  180
  7  ω    -22.00   4.00   0.50   15.00    --    3.60  17.00-131.20   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200394000
_diffrn_orient_matrix_UB_12      0.0278606000
_diffrn_orient_matrix_UB_13      0.0006279000
_diffrn_orient_matrix_UB_21      0.0381230000
_diffrn_orient_matrix_UB_22      -0.0034807000
_diffrn_orient_matrix_UB_23      0.0514245000
_diffrn_orient_matrix_UB_31      0.0435812000
_diffrn_orient_matrix_UB_32      -0.0096850000
_diffrn_orient_matrix_UB_33      -0.0164521000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5720
_reflns_number_total             6810
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6810
_refine_ls_number_restraints     658
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0871
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1327P)²+9.5905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2398
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N9-C23
 1.5 with sigma of 0.01
 H25B-H26B
 2 with sigma of 0.02
3. Rigid bond restraints
 N9, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N9, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C10 \\sim C9 \\sim C8 \\sim C7 \\sim C6 \\sim C1 \\sim C2
\\sim C3 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28: within 5A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O3)=1-FVAR(1)
 Sof(O16)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C7(H7), C1(H1), C2(H2), C3(H3)
6.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.46001(7) 0.45088(3) 0.17864(6) 0.0285(2) Uani 1 1 d . . . . .
P1 P 0.72885(9) 0.36723(5) 0.25979(9) 0.0369(3) Uani 1 1 d . . . . .
P2 P 0.31854(10) 0.33404(5) 0.27412(9) 0.0377(3) Uani 1 1 d . . . . .
P3 P 0.28586(13) 0.55051(5) 0.25831(10) 0.0461(3) Uani 1 1 d . . . . .
O1 O 0.6185(3) 0.39240(14) 0.2519(2) 0.0433(8) Uani 1 1 d . . . . .
O2 O 0.3701(3) 0.38180(14) 0.2432(3) 0.0466(8) Uani 1 1 d . . . . .
N1 N 0.5771(3) 0.52092(15) 0.1487(2) 0.0310(7) Uani 1 1 d . . . . .
N2 N 0.6204(3) 0.55761(15) 0.0004(2) 0.0318(7) Uani 1 1 d . . . . .
N0AA N 0.7779(4) 0.32749(19) 0.3622(3) 0.0562(11) Uani 1 1 d . . . . .
N1AA N 0.8380(4) 0.40844(19) 0.2722(4) 0.0613(13) Uani 1 1 d . . . . .
N5 N 0.7073(4) 0.3305(2) 0.1569(3) 0.0561(11) Uani 1 1 d . . . . .
N6 N 0.3124(7) 0.3388(3) 0.3857(5) 0.0865(18) Uani 1 1 d . . . . .
N7 N 0.3789(4) 0.27613(18) 0.2616(4) 0.0571(11) Uani 1 1 d . . . . .
N8 N 0.1791(5) 0.3294(2) 0.1995(6) 0.089(2) Uani 1 1 d . . . . .
N9 N 0.2504(5) 0.5408(2) 0.3555(4) 0.0636(12) Uani 1 1 d D U . . .
N10 N 0.3368(5) 0.61351(19) 0.2660(5) 0.0716(15) Uani 1 1 d . . . . .
N11 N 0.1670(8) 0.5457(4) 0.1638(6) 0.131(3) Uani 1 1 d . U . . .
C4 C 0.6657(4) 0.55217(17) 0.2123(3) 0.0327(8) Uani 1 1 d . U . . .
C5 C 0.7365(3) 0.58679(16) 0.1754(3) 0.0309(8) Uani 1 1 d . U . . .
C10 C 0.7084(3) 0.58868(17) 0.0672(3) 0.0318(8) Uani 1 1 d . U . . .
C9 C 0.7749(4) 0.6252(2) 0.0333(4) 0.0419(9) Uani 1 1 d . U . . .
H9 H 0.756685 0.629107 -0.036295 0.050 Uiso 1 1 calc R . . . .
C8 C 0.8667(4) 0.6554(2) 0.1008(4) 0.0463(10) Uani 1 1 d . U . . .
H8 H 0.909407 0.678566 0.075509 0.056 Uiso 1 1 calc R . . . .
C7 C 0.8964(4) 0.65196(19) 0.2054(4) 0.0412(9) Uani 1 1 d . U . . .
H7 H 0.959336 0.672000 0.249324 0.049 Uiso 1 1 calc R . . . .
C6 C 0.8310(4) 0.61800(18) 0.2447(3) 0.0365(9) Uani 1 1 d . U . . .
C1 C 0.8560(4) 0.6138(2) 0.3492(4) 0.0466(10) Uani 1 1 d . U . . .
H1 H 0.919719 0.632433 0.395234 0.056 Uiso 1 1 calc R . . . .
C2 C 0.7875(4) 0.5824(2) 0.3842(4) 0.0494(10) Uani 1 1 d . U . . .
H2 H 0.804142 0.581205 0.453793 0.059 Uiso 1 1 calc R . . . .
C3 C 0.6936(4) 0.5522(2) 0.3186(4) 0.0459(10) Uani 1 1 d . U . . .
H3 H 0.648392 0.531666 0.345177 0.055 Uiso 1 1 calc R . . . .
C11 C 0.8355(6) 0.4398(3) 0.1843(6) 0.0712(15) Uani 1 1 d . U . . .
H11A H 0.790797 0.419841 0.123373 0.107 Uiso 1 1 calc GR . . . .
H11B H 0.912904 0.444686 0.187370 0.107 Uiso 1 1 calc GR . . . .
H11C H 0.801201 0.475849 0.183812 0.107 Uiso 1 1 calc GR . . . .
C12 C 0.8967(6) 0.4375(3) 0.3696(6) 0.0842(19) Uani 1 1 d . U . . .
H12A H 0.860161 0.473002 0.368161 0.126 Uiso 1 1 calc GR . . . .
H12B H 0.976317 0.443311 0.380132 0.126 Uiso 1 1 calc GR . . . .
H12C H 0.891945 0.415141 0.424056 0.126 Uiso 1 1 calc GR . . . .
C13 C 0.8010(6) 0.3003(3) 0.1413(6) 0.0801(18) Uani 1 1 d . U . . .
H13A H 0.824242 0.320460 0.093741 0.120 Uiso 1 1 calc GR . . . .
H13B H 0.774738 0.263630 0.114885 0.120 Uiso 1 1 calc GR . . . .
H13C H 0.865522 0.296973 0.205033 0.120 Uiso 1 1 calc GR . . . .
C14 C 0.6080(7) 0.3355(4) 0.0637(5) 0.092(2) Uani 1 1 d . U . . .
H14A H 0.541713 0.345132 0.078749 0.139 Uiso 1 1 calc GR . . . .
H14B H 0.594347 0.300454 0.027823 0.139 Uiso 1 1 calc GR . . . .
H14C H 0.621353 0.364173 0.022085 0.139 Uiso 1 1 calc GR . . . .
C15 C 0.8915(6) 0.3026(3) 0.4043(6) 0.082(2) Uani 1 1 d . U . . .
H15A H 0.886128 0.263401 0.387927 0.122 Uiso 1 1 calc GR . . . .
H15B H 0.922907 0.307168 0.476884 0.122 Uiso 1 1 calc GR . . . .
H15C H 0.941091 0.320601 0.375924 0.122 Uiso 1 1 calc GR . . . .
C16 C 0.6906(6) 0.3005(3) 0.3949(5) 0.0728(16) Uani 1 1 d . U . . .
H16A H 0.616095 0.316736 0.358192 0.109 Uiso 1 1 calc GR . . . .
H16B H 0.711437 0.306280 0.466560 0.109 Uiso 1 1 calc GR . . . .
H16C H 0.687897 0.261087 0.380925 0.109 Uiso 1 1 calc GR . . . .
C17 C 0.4154(8) 0.3515(4) 0.4662(9) 0.114(3) Uani 1 1 d . U . . .
H17A H 0.458633 0.317719 0.490853 0.171 Uiso 1 1 calc GR . . . .
H17B H 0.398725 0.368758 0.520115 0.171 Uiso 1 1 calc GR . . . .
H17C H 0.459925 0.376764 0.443059 0.171 Uiso 1 1 calc GR . . . .
C18 C 0.2209(8) 0.3125(4) 0.4131(7) 0.092(2) Uani 1 1 d . U . . .
H18A H 0.147598 0.317003 0.357843 0.137 Uiso 1 1 calc GR . . . .
H18B H 0.218636 0.330173 0.473008 0.137 Uiso 1 1 calc GR . . . .
H18C H 0.237284 0.273367 0.426064 0.137 Uiso 1 1 calc GR . . . .
C19 C 0.3847(7) 0.2263(3) 0.3262(7) 0.0854(19) Uani 1 1 d . U . . .
H19A H 0.463798 0.215083 0.360323 0.128 Uiso 1 1 calc GR . . . .
H19B H 0.341585 0.196088 0.284136 0.128 Uiso 1 1 calc GR . . . .
H19C H 0.352463 0.235426 0.375726 0.128 Uiso 1 1 calc GR . . . .
C20 C 0.4148(7) 0.2690(3) 0.1765(6) 0.088(2) Uani 1 1 d . U . . .
H20A H 0.367116 0.241207 0.130846 0.132 Uiso 1 1 calc GR . . . .
H20B H 0.493991 0.257050 0.201289 0.132 Uiso 1 1 calc GR . . . .
H20C H 0.407146 0.303885 0.141023 0.132 Uiso 1 1 calc GR . . . .
C21 C 0.1084(8) 0.3801(4) 0.1730(8) 0.107(2) Uani 1 1 d . U . . .
H21A H 0.058329 0.380855 0.210142 0.161 Uiso 1 1 calc GR . . . .
H21B H 0.062799 0.380187 0.101293 0.161 Uiso 1 1 calc GR . . . .
H21C H 0.157630 0.412399 0.190321 0.161 Uiso 1 1 calc GR . . . .
C22 C 0.1183(6) 0.2822(4) 0.1526(7) 0.091(2) Uani 1 1 d . U . . .
H22A H 0.171170 0.254133 0.148382 0.136 Uiso 1 1 calc GR . . . .
H22B H 0.065410 0.291672 0.085223 0.136 Uiso 1 1 calc GR . . . .
H22C H 0.075961 0.268049 0.191415 0.136 Uiso 1 1 calc GR . . . .
C23 C 0.3313(10) 0.5212(6) 0.4544(8) 0.150(3) Uani 1 1 d D U . . .
H23A H 0.408508 0.522249 0.455540 0.225 Uiso 1 1 calc GR . . . .
H23B H 0.312274 0.483424 0.465348 0.225 Uiso 1 1 calc GR . . . .
H23C H 0.326410 0.544874 0.507153 0.225 Uiso 1 1 calc GR . . . .
C24 C 0.1478(10) 0.5611(5) 0.3718(10) 0.135(3) Uani 1 1 d . U . . .
H24A H 0.165329 0.596141 0.407662 0.203 Uiso 1 1 calc GR . . . .
H24B H 0.125672 0.534181 0.411208 0.203 Uiso 1 1 calc GR . . . .
H24C H 0.085428 0.566309 0.307199 0.203 Uiso 1 1 calc GR . . . .
C25 C 0.0480(9) 0.5282(5) 0.1564(9) 0.130(3) Uani 1 1 d . U . . .
H25A H 0.005904 0.512822 0.090147 0.195 Uiso 1 1 calc GR . . . .
H25B H 0.007593 0.560263 0.167012 0.195 Uiso 1 1 calc DGR . . . .
H25C H 0.055051 0.500533 0.207408 0.195 Uiso 1 1 calc GR . . . .
C26 C 0.1320(11) 0.5913(6) 0.0836(10) 0.152(4) Uani 1 1 d . U . . .
H26A H 0.174224 0.624905 0.111555 0.228 Uiso 1 1 calc GR . . . .
H26B H 0.050713 0.598405 0.062245 0.228 Uiso 1 1 calc DGR . . . .
H26C H 0.148893 0.579466 0.026105 0.228 Uiso 1 1 calc GR . . . .
C27 C 0.2908(8) 0.6615(3) 0.3029(8) 0.099(2) Uani 1 1 d . U . . .
H27A H 0.220845 0.674229 0.250058 0.149 Uiso 1 1 calc GR . . . .
H27B H 0.346589 0.691252 0.321524 0.149 Uiso 1 1 calc GR . . . .
H27C H 0.274773 0.650517 0.361230 0.149 Uiso 1 1 calc GR . . . .
C28 C 0.4258(6) 0.6286(3) 0.2321(6) 0.0740(16) Uani 1 1 d . U . . .
H28A H 0.447274 0.596608 0.202376 0.111 Uiso 1 1 calc GR . . . .
H28B H 0.491672 0.641754 0.288769 0.111 Uiso 1 1 calc GR . . . .
H28C H 0.398632 0.657821 0.182047 0.111 Uiso 1 1 calc GR . . . .
B1 B 0.5548(4) 0.52180(19) 0.0406(3) 0.0292(9) Uani 1 1 d . . . . .
O16 O 0.396(3) 0.5101(13) 0.275(2) 0.026(10) Uani 0.26(13) 1 d . . P A 1
O3 O 0.360(6) 0.5109(5) 0.244(5) 0.068(9) Uani 0.74(13) 1 d . . P A 2


_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 2.324(3) . ?
Ca1 O2 2.369(3) . ?
Ca1 N1 2.367(3) . ?
Ca1 N2 2.361(3) 3_665 ?
Ca1 B1 3.116(4) 3_665 ?
Ca1 B1 3.144(4) . ?
Ca1 O16 2.31(3) . ?
Ca1 O3 2.313(14) . ?
P1 O1 1.471(3) . ?
P1 N0AA 1.647(4) . ?
P1 N1AA 1.638(4) . ?
P1 N5 1.637(5) . ?
P2 O2 1.458(3) . ?
P2 N6 1.620(6) . ?
P2 N7 1.618(4) . ?
P2 N8 1.666(6) . ?
P3 N9 1.619(5) . ?
P3 N10 1.622(5) . ?
P3 N11 1.584(8) . ?
P3 O16 1.63(3) . ?
P3 O3 1.40(3) . ?
N1 C4 1.357(5) . ?
N1 B1 1.452(5) . ?
N2 C10 1.367(5) . ?
N2 B1 1.444(5) . ?
N0AA C15 1.445(7) . ?
N0AA C16 1.486(8) . ?
N1AA C11 1.446(8) . ?
N1AA C12 1.470(9) . ?
N5 C13 1.463(8) . ?
N5 C14 1.435(8) . ?
N6 C17 1.393(12) . ?
N6 C18 1.480(10) . ?
N7 C19 1.488(8) . ?
N7 C20 1.451(9) . ?
N8 C21 1.461(9) . ?
N8 C22 1.382(10) . ?
N9 C23 1.462(8) . ?
N9 C24 1.471(11) . ?
N10 C27 1.466(9) . ?
N10 C28 1.418(8) . ?
N11 C25 1.512(13) . ?
N11 C26 1.514(15) . ?
C4 C5 1.449(6) . ?
C4 C3 1.413(6) . ?
C5 C10 1.441(6) . ?
C5 C6 1.428(6) . ?
C10 C9 1.411(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.387(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.389(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.410(6) . ?
C6 C1 1.399(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.366(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(7) . ?
C3 H3 0.9300 . ?
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 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
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 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
B1 B1 1.758(9) 3_665 ?

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 O2 81.87(11) . . ?
O1 Ca1 N1 91.35(12) . . ?
O1 Ca1 N2 111.84(12) . 3_665 ?
O1 Ca1 B1 98.19(11) . . ?
O1 Ca1 B1 106.81(11) . 3_665 ?
O2 Ca1 B1 164.49(12) . . ?
O2 Ca1 B1 132.50(12) . 3_665 ?
N1 Ca1 O2 168.37(12) . . ?
N1 Ca1 B1 25.97(11) . . ?
N1 Ca1 B1 58.54(11) . 3_665 ?
N2 Ca1 O2 106.64(12) 3_665 . ?
N2 Ca1 N1 84.63(11) 3_665 . ?
N2 Ca1 B1 26.23(11) 3_665 3_665 ?
N2 Ca1 B1 58.81(11) 3_665 . ?
B1 Ca1 B1 32.62(15) 3_665 . ?
O16 Ca1 O1 122.0(8) . . ?
O16 Ca1 O2 82.8(8) . . ?
O16 Ca1 N1 92.9(8) . . ?
O16 Ca1 N2 126.1(8) . 3_665 ?
O16 Ca1 B1 109.7(7) . . ?
O16 Ca1 B1 124.2(8) . 3_665 ?
O3 Ca1 O1 133.8(19) . . ?
O3 Ca1 O2 82.5(3) . . ?
O3 Ca1 N1 95.7(5) . . ?
O3 Ca1 B1 107.7(5) . . ?
O3 Ca1 B1 115.7(14) . 3_665 ?
O1 P1 N0AA 109.1(2) . . ?
O1 P1 N1AA 118.9(2) . . ?
O1 P1 N5 108.7(2) . . ?
N1AA P1 N0AA 103.6(3) . . ?
N5 P1 N0AA 111.0(2) . . ?
N5 P1 N1AA 105.4(3) . . ?
O2 P2 N6 115.6(3) . . ?
O2 P2 N7 110.9(2) . . ?
O2 P2 N8 109.7(3) . . ?
N6 P2 N8 101.5(4) . . ?
N7 P2 N6 111.4(3) . . ?
N7 P2 N8 107.1(3) . . ?
N9 P3 N10 107.7(3) . . ?
N9 P3 O16 106.4(10) . . ?
N10 P3 O16 104.5(12) . . ?
N11 P3 N9 103.8(4) . . ?
N11 P3 N10 110.0(4) . . ?
N11 P3 O16 123.6(13) . . ?
O3 P3 N9 116.3(18) . . ?
O3 P3 N10 111.8(13) . . ?
O3 P3 N11 107(3) . . ?
P1 O1 Ca1 153.8(2) . . ?
P2 O2 Ca1 172.4(2) . . ?
C4 N1 Ca1 132.4(3) . . ?
C4 N1 B1 118.5(3) . . ?
B1 N1 Ca1 108.5(2) . . ?
C10 N2 Ca1 134.0(3) . 3_665 ?
C10 N2 B1 118.5(3) . . ?
B1 N2 Ca1 107.5(2) . 3_665 ?
C15 N0AA P1 125.5(5) . . ?
C15 N0AA C16 114.7(5) . . ?
C16 N0AA P1 117.0(4) . . ?
C11 N1AA P1 118.4(4) . . ?
C11 N1AA C12 113.9(5) . . ?
C12 N1AA P1 118.9(5) . . ?
C13 N5 P1 122.0(4) . . ?
C14 N5 P1 124.7(4) . . ?
C14 N5 C13 111.4(5) . . ?
C17 N6 P2 116.4(7) . . ?
C17 N6 C18 116.4(7) . . ?
C18 N6 P2 123.8(6) . . ?
C19 N7 P2 122.1(4) . . ?
C20 N7 P2 119.9(4) . . ?
C20 N7 C19 117.4(5) . . ?
C21 N8 P2 119.6(5) . . ?
C22 N8 P2 127.8(5) . . ?
C22 N8 C21 112.5(7) . . ?
C23 N9 P3 123.4(6) . . ?
C23 N9 C24 106.4(8) . . ?
C24 N9 P3 128.8(6) . . ?
C27 N10 P3 123.5(5) . . ?
C28 N10 P3 123.6(4) . . ?
C28 N10 C27 112.8(5) . . ?
C25 N11 P3 131.4(7) . . ?
C25 N11 C26 98.7(9) . . ?
C26 N11 P3 119.7(7) . . ?
N1 C4 C5 122.0(4) . . ?
N1 C4 C3 121.3(4) . . ?
C3 C4 C5 116.7(4) . . ?
C10 C5 C4 118.0(4) . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 C10 121.4(4) . . ?
N2 C10 C5 121.9(4) . . ?
N2 C10 C9 121.6(4) . . ?
C9 C10 C5 116.5(4) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 C10 121.8(4) . . ?
C8 C9 H9 119.1 . . ?
C9 C8 H8 119.3 . . ?
C9 C8 C7 121.5(4) . . ?
C7 C8 H8 119.3 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.9(4) . . ?
C6 C7 H7 120.1 . . ?
C7 C6 C5 118.7(4) . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 122.2(4) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 C6 120.5(4) . . ?
C2 C1 H1 119.8 . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 121.9(4) . . ?
C3 C2 H2 119.0 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
N1AA C11 H11A 109.5 . . ?
N1AA C11 H11B 109.5 . . ?
N1AA C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1AA C12 H12A 109.5 . . ?
N1AA C12 H12B 109.5 . . ?
N1AA C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N0AA C15 H15A 109.5 . . ?
N0AA C15 H15B 109.5 . . ?
N0AA C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N0AA C16 H16A 109.5 . . ?
N0AA C16 H16B 109.5 . . ?
N0AA C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N9 C23 H23A 109.5 . . ?
N9 C23 H23B 109.5 . . ?
N9 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 H24A 109.5 . . ?
N9 C24 H24B 109.5 . . ?
N9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N11 C25 H25A 109.5 . . ?
N11 C25 H25B 109.5 . . ?
N11 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N11 C26 H26A 109.5 . . ?
N11 C26 H26B 109.5 . . ?
N11 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C27 H27A 109.5 . . ?
N10 C27 H27B 109.5 . . ?
N10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 H28A 109.5 . . ?
N10 C28 H28B 109.5 . . ?
N10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Ca1 B1 Ca1 147.38(15) 3_665 . ?
N1 B1 Ca1 166.8(3) . 3_665 ?
N1 B1 Ca1 45.56(18) . . ?
N1 B1 B1 118.2(4) . 3_665 ?
N2 B1 Ca1 166.1(3) . . ?
N2 B1 Ca1 46.26(18) . 3_665 ?
N2 B1 N1 121.1(4) . . ?
N2 B1 B1 120.7(4) . 3_665 ?
B1 B1 Ca1 74.6(3) 3_665 3_665 ?
B1 B1 Ca1 72.8(3) 3_665 . ?
P3 O16 Ca1 137.8(19) . . ?
P3 O3 Ca1 166(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.388
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# 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_4a-THF
_database_code_depnum_ccdc_archive 'CCDC 1910588'
loop_
_audit_author_name
_audit_author_address
'nan Li'
;peking university
China
;
_audit_update_record             
;
2019-04-28 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H86 B2 N16 O4 P4 Sr, C4 H8 O'
_chemical_formula_sum            'C48 H94 B2 N16 O5 P4 Sr'
_chemical_formula_weight         1208.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H B O P Sr N'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.0218(5)
_cell_length_b                   17.4203(6)
_cell_length_c                   21.4191(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.718(3)
_cell_angle_gamma                90
_cell_volume                     6240.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10780
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.7190
_cell_measurement_theta_min      3.7140
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31930
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.377
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  29.00   0.50   43.00    --   -1.70 -77.00-150.00  124
  2  ω    -32.00   5.00   0.50   43.00    --   -1.70 -82.00  90.00   74
  3  ω      5.00  31.00   0.50   43.00    --   -1.70 -82.00 120.00   52
  4  ω    -87.00 -38.00   0.50   43.00    --    1.90 -37.00-120.00   98
  5  ω     37.00  90.00   0.50   43.00    --    1.90  37.00 -90.00  106
  6  ω    -82.00 -55.00   0.50   43.00    --    1.90 -19.00-180.00   54
  7  ω    -16.00   9.00   0.50   43.00    --    1.90  37.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0079457000
_diffrn_orient_matrix_UB_12      -0.0372368000
_diffrn_orient_matrix_UB_13      0.0106873000
_diffrn_orient_matrix_UB_21      0.0168078000
_diffrn_orient_matrix_UB_22      0.0107413000
_diffrn_orient_matrix_UB_23      0.0316306000
_diffrn_orient_matrix_UB_31      -0.0381151000
_diffrn_orient_matrix_UB_32      0.0124986000
_diffrn_orient_matrix_UB_33      0.0047148000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6436
_reflns_number_total             7136
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+3.9111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b), C37(H37a,H37b)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C2(H2), C1(H1a), C3(H3), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C0aa(H0aa,H0ab,H0ac), C13(H13a,H13b,H13c), C23(H23a,H23b,H23c), C4aa(H4aa,
 H4ab,H4ac), C12(H12a,H12b,H12c), C2aa(H2aa,H2ab,H2ac), C19(H19a,H19b,H19c),
 C21(H21a,H21b,H21c), C17(H17a,H17b,H17c), C3aa(H3aa,H3ab,H3ac), C1aa(H1aa,H1ab,
 H1ac), C20(H20a,H20b,H20c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.500000 0.72593(2) 0.750000 0.01679(6) Uani 1 2 d S T P . .
P4 P 0.63844(2) 0.88735(2) 0.84492(2) 0.01978(9) Uani 1 1 d . . . . .
P15 P 0.57011(2) 0.68714(2) 0.58881(2) 0.02266(9) Uani 1 1 d . . . . .
O2 O 0.59190(6) 0.83155(6) 0.80038(5) 0.0241(2) Uani 1 1 d . . . . .
O1 O 0.54191(7) 0.72654(7) 0.64192(5) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.40316(7) 0.61229(7) 0.71603(6) 0.0213(3) Uani 1 1 d . . . . .
N1 N 0.42052(8) 0.47357(7) 0.69998(6) 0.0233(3) Uani 1 1 d . . . . .
H1 H 0.449452 0.433047 0.708248 0.028 Uiso 1 1 calc R . . . .
N0AA N 0.69166(8) 0.84518(8) 0.90728(6) 0.0276(3) Uani 1 1 d . . . . .
N14 N 0.54212(8) 0.59715(8) 0.57353(7) 0.0281(3) Uani 1 1 d . . . . .
O39 O 0.500000 0.31534(11) 0.750000 0.0518(6) Uani 1 2 d S T P . .
N7 N 0.70693(8) 0.93749(8) 0.81672(6) 0.0276(3) Uani 1 1 d . . . . .
N5 N 0.57602(9) 0.94837(9) 0.86798(7) 0.0353(3) Uani 1 1 d . . . . .
N18 N 0.53392(9) 0.73015(8) 0.52060(7) 0.0307(3) Uani 1 1 d . . . . .
N16 N 0.66834(8) 0.68800(9) 0.60216(7) 0.0322(3) Uani 1 1 d . . . . .
C6 C 0.21869(9) 0.52827(9) 0.61390(7) 0.0223(3) Uani 1 1 d . . . . .
C10 C 0.32720(9) 0.60508(8) 0.68077(7) 0.0199(3) Uani 1 1 d . . . . .
C5 C 0.29735(8) 0.53365(8) 0.65168(7) 0.0189(3) Uani 1 1 d . . . . .
C4 C 0.34625(9) 0.46653(9) 0.66118(7) 0.0204(3) Uani 1 1 d . . . . .
C7 C 0.16972(9) 0.59429(10) 0.60626(8) 0.0281(3) Uani 1 1 d . . . . .
H7 H 0.118279 0.591831 0.582300 0.034 Uiso 1 1 calc R . . . .
C2 C 0.24114(10) 0.39319(10) 0.59573(8) 0.0293(3) Uani 1 1 d . . . . .
H2 H 0.222848 0.346661 0.577234 0.035 Uiso 1 1 calc R . . . .
C1 C 0.19243(9) 0.45621(10) 0.58644(7) 0.0275(3) Uani 1 1 d . . . . .
H1A H 0.141491 0.451902 0.561847 0.033 Uiso 1 1 calc R . . . .
C3 C 0.31830(10) 0.39757(9) 0.63275(8) 0.0269(3) Uani 1 1 d . . . . .
H3 H 0.350775 0.354238 0.638248 0.032 Uiso 1 1 calc R . . . .
C8 C 0.19828(10) 0.66217(10) 0.63431(8) 0.0301(3) Uani 1 1 d . . . . .
H8 H 0.165533 0.705309 0.628748 0.036 Uiso 1 1 calc R . . . .
C0AA C 0.65663(11) 0.78105(10) 0.93644(8) 0.0320(4) Uani 1 1 d . . . . .
H0AA H 0.645243 0.796795 0.976775 0.048 Uiso 1 1 calc GR . . . .
H0AB H 0.693614 0.738918 0.942518 0.048 Uiso 1 1 calc GR . . . .
H0AC H 0.607999 0.765292 0.909185 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.27504(9) 0.66838(9) 0.67095(8) 0.0264(3) Uani 1 1 d . . . . .
H9 H 0.291995 0.715378 0.689234 0.032 Uiso 1 1 calc R . . . .
B1 B 0.45211(10) 0.54610(10) 0.72747(8) 0.0210(3) Uani 1 1 d . . . . .
C13 C 0.45573(11) 0.58113(11) 0.55750(9) 0.0352(4) Uani 1 1 d . . . . .
H13A H 0.434824 0.575317 0.595881 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.446995 0.534686 0.533069 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.429072 0.622955 0.533099 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.58731(12) 0.53580(10) 0.61110(9) 0.0351(4) Uani 1 1 d . . . . .
H23A H 0.643252 0.548118 0.618785 0.053 Uiso 1 1 calc GR . . . .
H23B H 0.578666 0.488252 0.588195 0.053 Uiso 1 1 calc GR . . . .
H23C H 0.569586 0.530870 0.650924 0.053 Uiso 1 1 calc GR . . . .
C4AA C 0.49552(11) 0.96047(12) 0.83470(10) 0.0426(5) Uani 1 1 d . . . . .
H4AA H 0.492326 1.008716 0.812714 0.064 Uiso 1 1 calc GR . . . .
H4AB H 0.459870 0.960988 0.864555 0.064 Uiso 1 1 calc GR . . . .
H4AC H 0.480607 0.919776 0.804602 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.76466(11) 0.87520(13) 0.94617(9) 0.0408(4) Uani 1 1 d . . . . .
H12A H 0.781493 0.920209 0.926389 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.805888 0.836943 0.950192 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.754648 0.888208 0.987537 0.061 Uiso 1 1 calc GR . . . .
C2AA C 0.76890(13) 0.89293(13) 0.79381(11) 0.0471(5) Uani 1 1 d . . . . .
H2AA H 0.783300 0.849417 0.821037 0.071 Uiso 1 1 calc GR . . . .
H2AB H 0.815118 0.924604 0.794113 0.071 Uiso 1 1 calc GR . . . .
H2AC H 0.748853 0.875594 0.751292 0.071 Uiso 1 1 calc GR . . . .
C19 C 0.53372(13) 0.81375(12) 0.51980(10) 0.0435(5) Uani 1 1 d . . . . .
H19A H 0.535239 0.832703 0.562094 0.065 Uiso 1 1 calc GR . . . .
H19B H 0.486051 0.831733 0.492526 0.065 Uiso 1 1 calc GR . . . .
H19C H 0.579745 0.831912 0.504260 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.71496(12) 0.70228(14) 0.66544(10) 0.0455(5) Uani 1 1 d . . . . .
H21A H 0.680523 0.721844 0.692481 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.756055 0.739188 0.662663 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.738990 0.655205 0.682812 0.068 Uiso 1 1 calc GR . . . .
C17 C 0.71315(13) 0.66072(16) 0.55517(12) 0.0549(6) Uani 1 1 d . . . . .
H17A H 0.736432 0.611713 0.568082 0.082 Uiso 1 1 calc GR . . . .
H17B H 0.754754 0.696726 0.551514 0.082 Uiso 1 1 calc GR . . . .
H17C H 0.677911 0.655676 0.514820 0.082 Uiso 1 1 calc GR . . . .
C3AA C 0.68132(14) 1.00394(14) 0.77662(11) 0.0513(6) Uani 1 1 d . . . . .
H3AA H 0.659020 0.987006 0.734393 0.077 Uiso 1 1 calc GR . . . .
H3AB H 0.726453 1.036560 0.775344 0.077 Uiso 1 1 calc GR . . . .
H3AC H 0.641639 1.031985 0.793747 0.077 Uiso 1 1 calc GR . . . .
C38 C 0.44164(14) 0.26878(13) 0.77086(12) 0.0492(5) Uani 1 1 d . . . . .
H38A H 0.388556 0.281686 0.748087 0.059 Uiso 1 1 calc R . . . .
H38B H 0.443122 0.275919 0.815979 0.059 Uiso 1 1 calc R . . . .
C1AA C 0.60167(15) 1.00031(16) 0.92115(12) 0.0622(7) Uani 1 1 d . . . . .
H1AA H 0.651549 0.982755 0.945499 0.093 Uiso 1 1 calc GR . . . .
H1AB H 0.561996 1.001410 0.947657 0.093 Uiso 1 1 calc GR . . . .
H1AC H 0.608387 1.050982 0.905327 0.093 Uiso 1 1 calc GR . . . .
C20 C 0.52727(16) 0.69608(15) 0.45809(9) 0.0536(6) Uani 1 1 d . . . . .
H20A H 0.568455 0.716268 0.437627 0.080 Uiso 1 1 calc GR . . . .
H20B H 0.475855 0.708001 0.433079 0.080 Uiso 1 1 calc GR . . . .
H20C H 0.533084 0.641396 0.462165 0.080 Uiso 1 1 calc GR . . . .
C37 C 0.4618(3) 0.18948(18) 0.7576(3) 0.143(2) Uani 1 1 d . . . . .
H37A H 0.460980 0.157503 0.794538 0.172 Uiso 1 1 calc R . . . .
H37B H 0.423158 0.169286 0.722346 0.172 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O2 2.5236(11) . ?
Sr1 O2 2.5237(10) 2_656 ?
Sr1 O1 2.5461(11) 2_656 ?
Sr1 O1 2.5461(11) . ?
Sr1 N2 2.5923(12) . ?
Sr1 N2 2.5923(12) 2_656 ?
Sr1 B1 3.2505(18) . ?
Sr1 B1 3.2505(17) 2_656 ?
P4 O2 1.4838(11) . ?
P4 N0AA 1.6415(14) . ?
P4 N7 1.6579(13) . ?
P4 N5 1.6426(15) . ?
P15 O1 1.4828(12) . ?
P15 N14 1.6532(15) . ?
P15 N18 1.6556(14) . ?
P15 N16 1.6432(14) . ?
N2 C10 1.3764(18) . ?
N2 B1 1.417(2) . ?
N1 H1 0.8600 . ?
N1 C4 1.3832(19) . ?
N1 B1 1.454(2) . ?
N0AA C0AA 1.460(2) . ?
N0AA C12 1.458(2) . ?
N14 C13 1.473(2) . ?
N14 C23 1.467(2) . ?
O39 C38 1.417(2) 2_656 ?
O39 C38 1.418(2) . ?
N7 C2AA 1.466(2) . ?
N7 C3AA 1.459(2) . ?
N5 C4AA 1.438(2) . ?
N5 C1AA 1.456(2) . ?
N18 C19 1.456(3) . ?
N18 C20 1.450(3) . ?
N16 C21 1.459(2) . ?
N16 C17 1.451(2) . ?
C6 C5 1.433(2) . ?
C6 C7 1.412(2) . ?
C6 C1 1.423(2) . ?
C10 C5 1.441(2) . ?
C10 C9 1.407(2) . ?
C5 C4 1.428(2) . ?
C4 C3 1.390(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(2) . ?
C2 H2 0.9300 . ?
C2 C1 1.368(3) . ?
C2 C3 1.404(2) . ?
C1 H1A 0.9300 . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.398(2) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C9 H9 0.9300 . ?
B1 B1 1.733(3) 2_656 ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.464(4) . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C37 C37 1.399(7) 2_656 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sr1 O2 86.39(5) . 2_656 ?
O2 Sr1 O1 82.21(4) 2_656 . ?
O2 Sr1 O1 97.45(4) . . ?
O2 Sr1 O1 97.45(4) 2_656 2_656 ?
O2 Sr1 O1 82.21(4) . 2_656 ?
O2 Sr1 N2 97.21(4) 2_656 . ?
O2 Sr1 N2 97.21(4) . 2_656 ?
O2 Sr1 N2 171.13(4) . . ?
O2 Sr1 N2 171.13(4) 2_656 2_656 ?
O2 Sr1 B1 152.19(4) . . ?
O2 Sr1 B1 152.19(4) 2_656 2_656 ?
O2 Sr1 B1 121.38(4) 2_656 . ?
O2 Sr1 B1 121.38(4) . 2_656 ?
O1 Sr1 O1 179.53(5) 2_656 . ?
O1 Sr1 N2 91.09(4) . . ?
O1 Sr1 N2 89.27(4) 2_656 . ?
O1 Sr1 N2 89.27(4) . 2_656 ?
O1 Sr1 N2 91.09(4) 2_656 2_656 ?
O1 Sr1 B1 88.51(4) . . ?
O1 Sr1 B1 88.51(4) 2_656 2_656 ?
O1 Sr1 B1 91.95(4) . 2_656 ?
O1 Sr1 B1 91.95(4) 2_656 . ?
N2 Sr1 N2 80.42(6) 2_656 . ?
N2 Sr1 B1 55.56(4) . 2_656 ?
N2 Sr1 B1 24.97(4) . . ?
N2 Sr1 B1 24.97(4) 2_656 2_656 ?
N2 Sr1 B1 55.56(4) 2_656 . ?
B1 Sr1 B1 30.93(6) . 2_656 ?
O2 P4 N0AA 112.19(7) . . ?
O2 P4 N7 116.01(7) . . ?
O2 P4 N5 108.62(7) . . ?
N0AA P4 N7 102.31(7) . . ?
N0AA P4 N5 109.57(8) . . ?
N5 P4 N7 107.86(8) . . ?
O1 P15 N14 117.93(7) . . ?
O1 P15 N18 110.31(7) . . ?
O1 P15 N16 109.04(8) . . ?
N14 P15 N18 102.02(8) . . ?
N16 P15 N14 106.83(8) . . ?
N16 P15 N18 110.43(8) . . ?
P4 O2 Sr1 165.24(7) . . ?
P15 O1 Sr1 151.77(7) . . ?
C10 N2 Sr1 135.00(10) . . ?
C10 N2 B1 118.87(13) . . ?
B1 N2 Sr1 104.49(9) . . ?
C4 N1 H1 118.4 . . ?
C4 N1 B1 123.23(13) . . ?
B1 N1 H1 118.4 . . ?
C0AA N0AA P4 118.88(11) . . ?
C12 N0AA P4 125.95(12) . . ?
C12 N0AA C0AA 113.73(13) . . ?
C13 N14 P15 117.65(12) . . ?
C23 N14 P15 118.68(12) . . ?
C23 N14 C13 112.87(15) . . ?
C38 O39 C38 110.2(2) 2_656 . ?
C2AA N7 P4 116.20(12) . . ?
C3AA N7 P4 118.62(13) . . ?
C3AA N7 C2AA 112.21(16) . . ?
C4AA N5 P4 123.78(12) . . ?
C4AA N5 C1AA 114.60(16) . . ?
C1AA N5 P4 121.36(14) . . ?
C19 N18 P15 117.56(13) . . ?
C20 N18 P15 125.59(14) . . ?
C20 N18 C19 113.52(16) . . ?
C21 N16 P15 121.56(13) . . ?
C17 N16 P15 121.69(14) . . ?
C17 N16 C21 115.78(16) . . ?
C7 C6 C5 118.80(14) . . ?
C7 C6 C1 122.52(14) . . ?
C1 C6 C5 118.68(14) . . ?
N2 C10 C5 122.38(13) . . ?
N2 C10 C9 120.86(14) . . ?
C9 C10 C5 116.75(13) . . ?
C6 C5 C10 121.18(13) . . ?
C4 C5 C6 119.06(13) . . ?
C4 C5 C10 119.75(13) . . ?
N1 C4 C5 117.17(13) . . ?
N1 C4 C3 122.67(14) . . ?
C3 C4 C5 120.15(14) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.82(14) . . ?
C8 C7 H7 120.1 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.10(15) . . ?
C3 C2 H2 119.5 . . ?
C6 C1 H1A 119.6 . . ?
C2 C1 C6 120.85(14) . . ?
C2 C1 H1A 119.6 . . ?
C4 C3 C2 120.14(15) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.01(15) . . ?
C9 C8 H8 119.0 . . ?
N0AA C0AA H0AA 109.5 . . ?
N0AA C0AA H0AB 109.5 . . ?
N0AA C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.43(15) . . ?
C8 C9 H9 119.3 . . ?
N2 B1 Sr1 50.55(7) . . ?
N2 B1 N1 118.41(13) . . ?
N2 B1 B1 123.94(9) . 2_656 ?
N1 B1 Sr1 163.99(10) . . ?
N1 B1 B1 117.65(9) . 2_656 ?
B1 B1 Sr1 74.54(3) 2_656 . ?
N14 C13 H13A 109.5 . . ?
N14 C13 H13B 109.5 . . ?
N14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N14 C23 H23A 109.5 . . ?
N14 C23 H23B 109.5 . . ?
N14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C4AA H4AA 109.5 . . ?
N5 C4AA H4AB 109.5 . . ?
N5 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
N0AA C12 H12A 109.5 . . ?
N0AA C12 H12B 109.5 . . ?
N0AA C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C2AA H2AA 109.5 . . ?
N7 C2AA H2AB 109.5 . . ?
N7 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
N18 C19 H19A 109.5 . . ?
N18 C19 H19B 109.5 . . ?
N18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N16 C21 H21A 109.5 . . ?
N16 C21 H21B 109.5 . . ?
N16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N16 C17 H17A 109.5 . . ?
N16 C17 H17B 109.5 . . ?
N16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N7 C3AA H3AA 109.5 . . ?
N7 C3AA H3AB 109.5 . . ?
N7 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
O39 C38 H38A 110.5 . . ?
O39 C38 H38B 110.5 . . ?
O39 C38 C37 106.0(2) . . ?
H38A C38 H38B 108.7 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
N5 C1AA H1AA 109.5 . . ?
N5 C1AA H1AB 109.5 . . ?
N5 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
N18 C20 H20A 109.5 . . ?
N18 C20 H20B 109.5 . . ?
N18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C38 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
C37 C37 C38 107.85(19) 2_656 . ?
C37 C37 H37A 110.1 2_656 . ?
C37 C37 H37B 110.1 2_656 . ?
H37A C37 H37B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 N2 C10 C5 158.78(11) . . . . ?
Sr1 N2 C10 C9 -20.5(2) . . . . ?
Sr1 N2 B1 N1 -165.96(11) . . . . ?
Sr1 N2 B1 B1 14.1(2) . . . 2_656 ?
O2 P4 N0AA C0AA -40.07(15) . . . . ?
O2 P4 N0AA C12 154.56(15) . . . . ?
O2 P4 N7 C2AA -58.25(16) . . . . ?
O2 P4 N7 C3AA 80.22(16) . . . . ?
O2 P4 N5 C4AA -18.72(19) . . . . ?
O2 P4 N5 C1AA 167.53(19) . . . . ?
O1 P15 N14 C13 59.06(15) . . . . ?
O1 P15 N14 C23 -82.82(14) . . . . ?
O1 P15 N18 C19 42.31(16) . . . . ?
O1 P15 N18 C20 -159.70(17) . . . . ?
O1 P15 N16 C21 18.32(18) . . . . ?
O1 P15 N16 C17 -173.45(17) . . . . ?
N2 C10 C5 C6 -178.43(13) . . . . ?
N2 C10 C5 C4 2.5(2) . . . . ?
N2 C10 C9 C8 178.84(15) . . . . ?
N1 C4 C3 C2 177.60(15) . . . . ?
N0AA P4 O2 Sr1 53.8(3) . . . . ?
N0AA P4 N7 C2AA 64.21(15) . . . . ?
N0AA P4 N7 C3AA -157.32(15) . . . . ?
N0AA P4 N5 C4AA -141.60(16) . . . . ?
N0AA P4 N5 C1AA 44.6(2) . . . . ?
N14 P15 O1 Sr1 31.68(19) . . . . ?
N14 P15 N18 C19 168.42(14) . . . . ?
N14 P15 N18 C20 -33.59(19) . . . . ?
N14 P15 N16 C21 -110.15(16) . . . . ?
N14 P15 N16 C17 58.08(19) . . . . ?
O39 C38 C37 C37 12.1(8) . . . 2_656 ?
N7 P4 O2 Sr1 170.9(3) . . . . ?
N7 P4 N0AA C0AA -165.09(13) . . . . ?
N7 P4 N0AA C12 29.54(17) . . . . ?
N7 P4 N5 C4AA 107.78(17) . . . . ?
N7 P4 N5 C1AA -66.0(2) . . . . ?
N5 P4 O2 Sr1 -67.4(3) . . . . ?
N5 P4 N0AA C0AA 80.67(15) . . . . ?
N5 P4 N0AA C12 -84.71(17) . . . . ?
N5 P4 N7 C2AA 179.71(14) . . . . ?
N5 P4 N7 C3AA -41.83(17) . . . . ?
N18 P15 O1 Sr1 148.26(15) . . . . ?
N18 P15 N14 C13 -61.91(14) . . . . ?
N18 P15 N14 C23 156.21(13) . . . . ?
N18 P15 N16 C21 139.68(16) . . . . ?
N18 P15 N16 C17 -52.09(19) . . . . ?
N16 P15 O1 Sr1 -90.31(16) . . . . ?
N16 P15 N14 C13 -177.83(12) . . . . ?
N16 P15 N14 C23 40.29(15) . . . . ?
N16 P15 N18 C19 -78.30(15) . . . . ?
N16 P15 N18 C20 79.69(19) . . . . ?
C6 C5 C4 N1 -177.53(13) . . . . ?
C6 C5 C4 C3 1.6(2) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C10 N2 B1 Sr1 167.51(16) . . . . ?
C10 N2 B1 N1 1.6(2) . . . . ?
C10 N2 B1 B1 -178.40(16) . . . 2_656 ?
C10 C5 C4 N1 1.6(2) . . . . ?
C10 C5 C4 C3 -179.30(14) . . . . ?
C5 C6 C7 C8 0.7(2) . . . . ?
C5 C6 C1 C2 -0.1(2) . . . . ?
C5 C10 C9 C8 -0.5(2) . . . . ?
C5 C4 C3 C2 -1.5(2) . . . . ?
C4 N1 B1 Sr1 -40.2(5) . . . . ?
C4 N1 B1 N2 2.6(2) . . . . ?
C4 N1 B1 B1 -177.47(15) . . . 2_656 ?
C7 C6 C5 C10 -1.0(2) . . . . ?
C7 C6 C5 C4 178.11(14) . . . . ?
C7 C6 C1 C2 -178.94(16) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C1 C6 C5 C10 -179.92(13) . . . . ?
C1 C6 C5 C4 -0.8(2) . . . . ?
C1 C6 C7 C8 179.57(15) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C3 C2 C1 C6 0.2(3) . . . . ?
C9 C10 C5 C6 0.9(2) . . . . ?
C9 C10 C5 C4 -178.22(14) . . . . ?
B1 N2 C10 C5 -4.0(2) . . . . ?
B1 N2 C10 C9 176.71(14) . . . . ?
B1 N1 C4 C5 -4.1(2) . . . . ?
B1 N1 C4 C3 176.86(15) . . . . ?
C38 O39 C38 C37 -4.5(3) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.907
_oxdiff_exptl_absorpt_empirical_full_min 0.620
####################################################################### 
# 
# 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_2a-2THF
_database_code_depnum_ccdc_archive 'CCDC 1910590'
loop_
_audit_author_name
_audit_author_address
'nan Li'
;peking university
China
;
_audit_update_record             
;
2019-04-28 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 B2 Mg N4 O3, 2(C4 H8 O)'
_chemical_formula_sum            'C40 H54 B2 Mg N4 O5'
_chemical_formula_weight         716.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H B N O Mg'
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'
Mg Mg 0.0486 0.0363 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2144(11)
_cell_length_b                   29.474(3)
_cell_length_c                   11.6873(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.772(9)
_cell_angle_gamma                90
_cell_volume                     3781.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14897
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.7220
_cell_measurement_theta_min      2.2370
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53589
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -20.00   0.50    3.00    --  -15.70  77.00 150.00   52
  2  ω    -56.00 -30.00   0.50    3.00    --  -15.70  77.00 -90.00   52
  3  ω    -33.00  -7.00   0.50    3.00    --  -15.70 -77.00 150.00   52
  4  ω    -34.00  45.00   0.50    3.00    --   15.80 -82.00-150.00  158
  5  ω    -31.00  60.00   0.50    3.00    --   15.80 -82.00-180.00  182
  6  ω    -29.00  60.00   0.50    3.00    --   15.80 -82.00 -60.00  178
  7  ω    -59.00  33.00   0.50    3.00    --   15.80 -59.00  88.00  184
  8  ω    -41.00  46.00   0.50    3.00    --   15.80 -77.00  60.00  174
  9  ω    -35.00  -9.00   0.50    3.00    --   15.80 -57.00   0.00   52
 10  ω     -5.00  21.00   0.50    3.00    --   15.80 -57.00   0.00   52
 11  ω     34.00  59.00   0.50    3.00    --   15.80 -82.00  60.00   50
 12  ω    -38.00  53.00   0.50    3.00    --   15.80 -77.00 -30.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0041458000
_diffrn_orient_matrix_UB_12      -0.0156859000
_diffrn_orient_matrix_UB_13      -0.0450381000
_diffrn_orient_matrix_UB_21      0.0617143000
_diffrn_orient_matrix_UB_22      0.0062094000
_diffrn_orient_matrix_UB_23      0.0034647000
_diffrn_orient_matrix_UB_31      0.0186374000
_diffrn_orient_matrix_UB_32      -0.0172324000
_diffrn_orient_matrix_UB_33      0.0422799000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7134
_reflns_number_total             8653
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+2.9518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00S(H00a,H00b), C00V(H00c,H00d), C00Z(H00e,H00f), C01D(H01a,H01b), C010(H01c,
 H01d), C012(H01e,H01f), C013(H01g,H01h), C014(H01i,H01j), C015(H01k,H01l),
 C016(H01m,H01n), C018(H01o,H01p), C019(H01q,H01r), C00Y(H00g,H00h), C01C(H01s,
 H01t), C01E(H01u,H01v), C017(H01w,H01x), C01A(H01y,H), C01B(H01z,Ha), C01F(H01,
 Hb), C01G(H0aa,Hc)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C9(H9), C7(H7), C8(H8), C1(H1a), C18(H18), C3(H3), C2(H2),
 C19(H19), C20(H20), C12(H12), C14(H14), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.65258(5) 0.35394(2) 0.62210(5) 0.02360(15) Uani 1 1 d . . . . .
O3 O 0.60286(12) 0.28507(4) 0.60628(12) 0.0309(3) Uani 1 1 d . . . . .
O2 O 0.79809(12) 0.33146(5) 0.55093(12) 0.0323(3) Uani 1 1 d . . . . .
O1 O 0.72729(12) 0.42113(4) 0.60437(12) 0.0333(3) Uani 1 1 d . . . . .
N2 N 0.47847(13) 0.37549(5) 0.56546(13) 0.0239(3) Uani 1 1 d . . . . .
N1 N 0.32609(13) 0.40849(5) 0.66355(13) 0.0269(3) Uani 1 1 d . . . . .
H1 H 0.304515 0.415883 0.727562 0.032 Uiso 1 1 calc R . . . .
N3 N 0.65935(13) 0.36059(5) 0.79557(13) 0.0254(3) Uani 1 1 d . . . . .
N4 N 0.52335(14) 0.39622(5) 0.90772(13) 0.0288(3) Uani 1 1 d . . . . .
H4 H 0.452460 0.406756 0.910403 0.035 Uiso 1 1 calc R . . . .
C4 C 0.24664(15) 0.41681(6) 0.55931(16) 0.0250(4) Uani 1 1 d . . . . .
C10 C 0.39952(15) 0.38214(6) 0.46097(15) 0.0235(3) Uani 1 1 d . . . . .
C5 C 0.28241(15) 0.40239(6) 0.45579(15) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.20194(16) 0.40974(6) 0.34697(16) 0.0274(4) Uani 1 1 d . . . . .
C17 C 0.74548(16) 0.35668(6) 0.89687(16) 0.0267(4) Uani 1 1 d . . . . .
C16 C 0.72362(16) 0.37454(6) 1.00432(16) 0.0272(4) Uani 1 1 d . . . . .
C11 C 0.61048(17) 0.39517(6) 1.00884(16) 0.0278(4) Uani 1 1 d . . . . .
C9 C 0.43118(17) 0.37063(6) 0.35647(16) 0.0283(4) Uani 1 1 d . . . . .
H9 H 0.507627 0.358266 0.357193 0.034 Uiso 1 1 calc R . . . .
C7 C 0.23877(18) 0.39592(7) 0.24460(16) 0.0319(4) Uani 1 1 d . . . . .
H7 H 0.186382 0.399556 0.172494 0.038 Uiso 1 1 calc R . . . .
C8 C 0.35094(18) 0.37718(7) 0.25036(16) 0.0319(4) Uani 1 1 d . . . . .
H8 H 0.374328 0.368584 0.181596 0.038 Uiso 1 1 calc R . . . .
C1 C 0.09011(17) 0.43183(7) 0.34515(18) 0.0330(4) Uani 1 1 d . . . . .
H1A H 0.036756 0.436744 0.274152 0.040 Uiso 1 1 calc R . . . .
C18 C 0.85720(17) 0.33609(7) 0.89880(17) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.873385 0.324009 0.830050 0.039 Uiso 1 1 calc R . . . .
C3 C 0.13641(16) 0.43879(7) 0.55322(18) 0.0311(4) Uani 1 1 d . . . . .
H3 H 0.113886 0.448738 0.621304 0.037 Uiso 1 1 calc R . . . .
C15 C 0.81500(18) 0.37204(7) 1.10817(17) 0.0327(4) Uani 1 1 d . . . . .
C2 C 0.05939(17) 0.44602(7) 0.44564(19) 0.0347(4) Uani 1 1 d . . . . .
H2 H -0.014438 0.460822 0.442488 0.042 Uiso 1 1 calc R . . . .
C19 C 0.94587(18) 0.33308(7) 1.00147(19) 0.0385(5) Uani 1 1 d . . . . .
H19 H 1.019528 0.318827 1.000025 0.046 Uiso 1 1 calc R . . . .
C20 C 0.92617(18) 0.35066(7) 1.10340(18) 0.0386(5) Uani 1 1 d . . . . .
H20 H 0.986664 0.348560 1.170692 0.046 Uiso 1 1 calc R . . . .
C12 C 0.5903(2) 0.41321(7) 1.11219(17) 0.0349(4) Uani 1 1 d . . . . .
H12 H 0.516151 0.426880 1.114747 0.042 Uiso 1 1 calc R . . . .
C00S C 0.49677(19) 0.26619(7) 0.53085(19) 0.0364(4) Uani 1 1 d . . . . .
H00A H 0.494654 0.274333 0.450041 0.044 Uiso 1 1 calc R . . . .
H00B H 0.422937 0.277095 0.552750 0.044 Uiso 1 1 calc R . . . .
C14 C 0.7901(2) 0.39092(8) 1.21162(17) 0.0394(5) Uani 1 1 d . . . . .
H14 H 0.849027 0.389692 1.280212 0.047 Uiso 1 1 calc R . . . .
C13 C 0.6814(2) 0.41084(8) 1.21247(18) 0.0409(5) Uani 1 1 d . . . . .
H13 H 0.667337 0.423210 1.281728 0.049 Uiso 1 1 calc R . . . .
C00V C 0.8033(2) 0.44247(7) 0.7026(2) 0.0433(5) Uani 1 1 d . . . . .
H00C H 0.871387 0.457596 0.679359 0.052 Uiso 1 1 calc R . . . .
H00D H 0.834656 0.420273 0.762469 0.052 Uiso 1 1 calc R . . . .
C00Z C 0.5753(2) 0.21133(7) 0.6719(2) 0.0460(5) Uani 1 1 d . . . . .
H00E H 0.518994 0.211713 0.724790 0.055 Uiso 1 1 calc R . . . .
H00F H 0.622236 0.183463 0.683502 0.055 Uiso 1 1 calc R . . . .
C01D C 0.7937(3) 0.29449(13) 0.4705(3) 0.0814(11) Uani 1 1 d . . . . .
H01A H 0.721944 0.297206 0.408514 0.098 Uiso 1 1 calc R . . . .
H01B H 0.788852 0.265960 0.510703 0.098 Uiso 1 1 calc R . . . .
C010 C 0.6563(2) 0.45831(8) 0.5450(2) 0.0451(5) Uani 1 1 d . . . . .
H01C H 0.584219 0.447188 0.491896 0.054 Uiso 1 1 calc R . . . .
H01D H 0.704102 0.476217 0.501134 0.054 Uiso 1 1 calc R . . . .
C012 C 0.5088(2) 0.21580(7) 0.5473(2) 0.0494(6) Uani 1 1 d . . . . .
H01E H 0.429561 0.201325 0.535337 0.059 Uiso 1 1 calc R . . . .
H01F H 0.555275 0.202599 0.494153 0.059 Uiso 1 1 calc R . . . .
C013 C 0.9023(2) 0.29524(9) 0.4215(3) 0.0523(6) Uani 1 1 d . . . . .
H01G H 0.885131 0.308352 0.343743 0.063 Uiso 1 1 calc R . . . .
H01H H 0.934099 0.264831 0.417127 0.063 Uiso 1 1 calc R . . . .
C014 C 0.6561(3) 0.25151(8) 0.6900(2) 0.0563(7) Uani 1 1 d . . . . .
H01I H 0.663073 0.263107 0.768742 0.068 Uiso 1 1 calc R . . . .
H01J H 0.736801 0.243479 0.678738 0.068 Uiso 1 1 calc R . . . .
C015 C 0.9118(2) 0.35506(9) 0.5580(2) 0.0511(6) Uani 1 1 d . . . . .
H01K H 0.949325 0.361367 0.638735 0.061 Uiso 1 1 calc R . . . .
H01L H 0.898987 0.383523 0.515574 0.061 Uiso 1 1 calc R . . . .
C016 C 0.7239(3) 0.47600(8) 0.7467(2) 0.0555(7) Uani 1 1 d . . . . .
H01M H 0.768987 0.503391 0.773558 0.067 Uiso 1 1 calc R . . . .
H01N H 0.691532 0.463332 0.810688 0.067 Uiso 1 1 calc R . . . .
C018 C 0.6220(2) 0.48595(8) 0.6421(3) 0.0577(7) Uani 1 1 d . . . . .
H01O H 0.543717 0.476516 0.656983 0.069 Uiso 1 1 calc R . . . .
H01P H 0.618627 0.518035 0.623150 0.069 Uiso 1 1 calc R . . . .
C019 C 0.9907(2) 0.32406(10) 0.5039(3) 0.0586(7) Uani 1 1 d . . . . .
H01Q H 1.042203 0.341216 0.462247 0.070 Uiso 1 1 calc R . . . .
H01R H 1.041847 0.305562 0.562984 0.070 Uiso 1 1 calc R . . . .
B1 B 0.44306(18) 0.38806(7) 0.66996(18) 0.0245(4) Uani 1 1 d . . . . .
B2 B 0.54516(18) 0.38061(7) 0.79835(18) 0.0256(4) Uani 1 1 d . . . . .
O5 O 0.26579(14) 0.43286(5) 0.89601(15) 0.0437(4) Uani 1 1 d . . . . .
C00Y C 0.1469(2) 0.41918(8) 0.9053(2) 0.0435(5) Uani 1 1 d . . . . .
H00G H 0.150732 0.394981 0.962162 0.052 Uiso 1 1 calc R . . . .
H00H H 0.101675 0.408464 0.830445 0.052 Uiso 1 1 calc R . . . .
C01C C 0.1543(3) 0.49868(10) 0.9058(3) 0.0737(9) Uani 1 1 d . . . . .
H01S H 0.154435 0.524802 0.956319 0.088 Uiso 1 1 calc R . . . .
H01T H 0.119364 0.507357 0.825940 0.088 Uiso 1 1 calc R . . . .
C01E C 0.2785(3) 0.48034(10) 0.9155(4) 0.0772(10) Uani 1 1 d . . . . .
H01U H 0.317835 0.494206 0.857637 0.093 Uiso 1 1 calc R . . . .
H01V H 0.327246 0.486370 0.992536 0.093 Uiso 1 1 calc R . . . .
C017 C 0.0871(2) 0.46050(9) 0.9438(3) 0.0553(6) Uani 1 1 d . . . . .
H01W H 0.001492 0.461722 0.906684 0.066 Uiso 1 1 calc R . . . .
H01X H 0.094479 0.460707 1.027935 0.066 Uiso 1 1 calc R . . . .
O4 O 0.1924(3) 0.23610(11) 0.3915(2) 0.1026(9) Uani 1 1 d . . . . .
C01A C 0.2375(3) 0.25973(9) 0.2150(3) 0.0628(7) Uani 1 1 d . . . . .
H01Y H 0.305020 0.279898 0.211718 0.075 Uiso 1 1 calc R . . . .
H H 0.179515 0.261234 0.141161 0.075 Uiso 1 1 calc R . . . .
C01B C 0.2818(3) 0.21171(10) 0.2410(3) 0.0641(8) Uani 1 1 d . . . . .
H01Z H 0.264941 0.193148 0.170993 0.077 Uiso 1 1 calc R . . . .
HA H 0.368533 0.211057 0.273527 0.077 Uiso 1 1 calc R . . . .
C01F C 0.2110(3) 0.19596(11) 0.3275(3) 0.0829(11) Uani 1 1 d . . . . .
H01 H 0.133784 0.183037 0.288758 0.099 Uiso 1 1 calc R . . . .
HB H 0.256214 0.173316 0.379121 0.099 Uiso 1 1 calc R . . . .
C01G C 0.1796(3) 0.27192(12) 0.3117(3) 0.0798(10) Uani 1 1 d . . . . .
H0AA H 0.217239 0.299052 0.349942 0.096 Uiso 1 1 calc R . . . .
HC H 0.093838 0.278165 0.282389 0.096 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O3 2.1031(14) . ?
Mg1 O2 2.0851(14) . ?
Mg1 O1 2.1765(14) . ?
Mg1 N2 2.0314(15) . ?
Mg1 N3 2.0228(16) . ?
Mg1 B1 2.717(2) . ?
Mg1 B2 2.706(2) . ?
O3 C00S 1.440(2) . ?
O3 C014 1.433(2) . ?
O2 C01D 1.433(3) . ?
O2 C015 1.440(2) . ?
O1 C00V 1.428(3) . ?
O1 C010 1.446(3) . ?
N2 C10 1.368(2) . ?
N2 B1 1.409(3) . ?
N1 H1 0.8600 . ?
N1 C4 1.377(2) . ?
N1 B1 1.431(2) . ?
N3 C17 1.372(2) . ?
N3 B2 1.416(2) . ?
N4 H4 0.8600 . ?
N4 C11 1.372(2) . ?
N4 B2 1.426(3) . ?
C4 C5 1.415(3) . ?
C4 C3 1.385(2) . ?
C10 C5 1.433(2) . ?
C10 C9 1.382(3) . ?
C5 C6 1.418(2) . ?
C6 C7 1.403(3) . ?
C6 C1 1.409(3) . ?
C17 C16 1.428(3) . ?
C17 C18 1.388(3) . ?
C16 C11 1.418(3) . ?
C16 C15 1.422(3) . ?
C11 C12 1.380(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.389(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(3) . ?
C8 H8 0.9300 . ?
C1 H1A 0.9300 . ?
C1 C2 1.356(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(3) . ?
C15 C20 1.408(3) . ?
C15 C14 1.410(3) . ?
C2 H2 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.358(3) . ?
C20 H20 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.390(3) . ?
C00S H00A 0.9700 . ?
C00S H00B 0.9700 . ?
C00S C012 1.500(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.355(3) . ?
C13 H13 0.9300 . ?
C00V H00C 0.9700 . ?
C00V H00D 0.9700 . ?
C00V C016 1.490(4) . ?
C00Z H00E 0.9700 . ?
C00Z H00F 0.9700 . ?
C00Z C012 1.500(3) . ?
C00Z C014 1.480(3) . ?
C01D H01A 0.9700 . ?
C01D H01B 0.9700 . ?
C01D C013 1.448(4) . ?
C010 H01C 0.9700 . ?
C010 H01D 0.9700 . ?
C010 C018 1.509(4) . ?
C012 H01E 0.9700 . ?
C012 H01F 0.9700 . ?
C013 H01G 0.9700 . ?
C013 H01H 0.9700 . ?
C013 C019 1.498(4) . ?
C014 H01I 0.9700 . ?
C014 H01J 0.9700 . ?
C015 H01K 0.9700 . ?
C015 H01L 0.9700 . ?
C015 C019 1.498(3) . ?
C016 H01M 0.9700 . ?
C016 H01N 0.9700 . ?
C016 C018 1.523(4) . ?
C018 H01O 0.9700 . ?
C018 H01P 0.9700 . ?
C019 H01Q 0.9700 . ?
C019 H01R 0.9700 . ?
B1 B2 1.706(3) . ?
O5 C00Y 1.418(3) . ?
O5 C01E 1.420(3) . ?
C00Y H00G 0.9700 . ?
C00Y H00H 0.9700 . ?
C00Y C017 1.503(3) . ?
C01C H01S 0.9700 . ?
C01C H01T 0.9700 . ?
C01C C01E 1.476(4) . ?
C01C C017 1.473(4) . ?
C01E H01U 0.9700 . ?
C01E H01V 0.9700 . ?
C017 H01W 0.9700 . ?
C017 H01X 0.9700 . ?
O4 C01F 1.438(5) . ?
O4 C01G 1.397(4) . ?
C01A H01Y 0.9700 . ?
C01A H 0.9700 . ?
C01A C01B 1.510(4) . ?
C01A C01G 1.458(4) . ?
C01B H01Z 0.9700 . ?
C01B HA 0.9700 . ?
C01B C01F 1.482(5) . ?
C01F H01 0.9700 . ?
C01F HB 0.9700 . ?
C01G H0AA 0.9700 . ?
C01G HC 0.9700 . ?

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
O3 Mg1 O1 165.94(6) . . ?
O3 Mg1 B1 98.65(6) . . ?
O3 Mg1 B2 101.30(6) . . ?
O2 Mg1 O3 82.72(6) . . ?
O2 Mg1 O1 84.45(6) . . ?
O2 Mg1 B1 168.48(6) . . ?
O2 Mg1 B2 154.42(6) . . ?
O1 Mg1 B1 92.80(6) . . ?
O1 Mg1 B2 92.75(6) . . ?
N2 Mg1 O3 93.04(6) . . ?
N2 Mg1 O2 138.40(6) . . ?
N2 Mg1 O1 92.73(6) . . ?
N2 Mg1 B1 30.37(6) . . ?
N2 Mg1 B2 67.03(6) . . ?
N3 Mg1 O3 97.86(6) . . ?
N3 Mg1 O2 123.93(6) . . ?
N3 Mg1 O1 94.06(6) . . ?
N3 Mg1 N2 97.66(6) . . ?
N3 Mg1 B1 67.36(6) . . ?
N3 Mg1 B2 30.74(6) . . ?
B2 Mg1 B1 36.67(6) . . ?
C00S O3 Mg1 126.71(11) . . ?
C014 O3 Mg1 122.70(13) . . ?
C014 O3 C00S 109.16(16) . . ?
C01D O2 Mg1 125.32(14) . . ?
C01D O2 C015 108.43(17) . . ?
C015 O2 Mg1 125.44(12) . . ?
C00V O1 Mg1 120.14(12) . . ?
C00V O1 C010 103.41(16) . . ?
C010 O1 Mg1 123.38(12) . . ?
C10 N2 Mg1 137.68(12) . . ?
C10 N2 B1 119.38(15) . . ?
B1 N2 Mg1 102.83(11) . . ?
C4 N1 H1 118.6 . . ?
C4 N1 B1 122.82(15) . . ?
B1 N1 H1 118.6 . . ?
C17 N3 Mg1 137.12(12) . . ?
C17 N3 B2 119.73(16) . . ?
B2 N3 Mg1 102.36(11) . . ?
C11 N4 H4 118.6 . . ?
C11 N4 B2 122.88(16) . . ?
B2 N4 H4 118.6 . . ?
N1 C4 C5 117.25(15) . . ?
N1 C4 C3 122.59(17) . . ?
C3 C4 C5 120.15(17) . . ?
N2 C10 C5 121.20(16) . . ?
N2 C10 C9 121.17(16) . . ?
C9 C10 C5 117.62(16) . . ?
C4 C5 C10 120.41(16) . . ?
C4 C5 C6 118.78(16) . . ?
C6 C5 C10 120.78(16) . . ?
C7 C6 C5 118.43(17) . . ?
C7 C6 C1 122.48(17) . . ?
C1 C6 C5 119.05(17) . . ?
N3 C17 C16 120.73(16) . . ?
N3 C17 C18 121.67(17) . . ?
C18 C17 C16 117.59(16) . . ?
C11 C16 C17 120.42(16) . . ?
C11 C16 C15 119.03(17) . . ?
C15 C16 C17 120.56(17) . . ?
N4 C11 C16 117.60(16) . . ?
N4 C11 C12 122.02(18) . . ?
C12 C11 C16 120.37(18) . . ?
C10 C9 H9 119.4 . . ?
C10 C9 C8 121.23(17) . . ?
C8 C9 H9 119.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.32(17) . . ?
C8 C7 H7 119.8 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.58(18) . . ?
C7 C8 H8 119.2 . . ?
C6 C1 H1A 119.6 . . ?
C2 C1 C6 120.80(18) . . ?
C2 C1 H1A 119.6 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.59(19) . . ?
C19 C18 H18 119.2 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.13(18) . . ?
C2 C3 H3 119.9 . . ?
C20 C15 C16 118.63(19) . . ?
C20 C15 C14 122.87(19) . . ?
C14 C15 C16 118.49(19) . . ?
C1 C2 C3 121.06(18) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.62(18) . . ?
C19 C20 H20 119.7 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
O3 C00S H00A 110.7 . . ?
O3 C00S H00B 110.7 . . ?
O3 C00S C012 105.21(17) . . ?
H00A C00S H00B 108.8 . . ?
C012 C00S H00A 110.7 . . ?
C012 C00S H00B 110.7 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.90(19) . . ?
C13 C14 H14 119.6 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.52(19) . . ?
C14 C13 H13 119.2 . . ?
O1 C00V H00C 110.6 . . ?
O1 C00V H00D 110.6 . . ?
O1 C00V C016 105.65(19) . . ?
H00C C00V H00D 108.7 . . ?
C016 C00V H00C 110.6 . . ?
C016 C00V H00D 110.6 . . ?
H00E C00Z H00F 109.0 . . ?
C012 C00Z H00E 111.0 . . ?
C012 C00Z H00F 111.0 . . ?
C014 C00Z H00E 111.0 . . ?
C014 C00Z H00F 111.0 . . ?
C014 C00Z C012 103.72(19) . . ?
O2 C01D H01A 109.8 . . ?
O2 C01D H01B 109.8 . . ?
O2 C01D C013 109.2(2) . . ?
H01A C01D H01B 108.3 . . ?
C013 C01D H01A 109.8 . . ?
C013 C01D H01B 109.8 . . ?
O1 C010 H01C 110.9 . . ?
O1 C010 H01D 110.9 . . ?
O1 C010 C018 104.36(19) . . ?
H01C C010 H01D 108.9 . . ?
C018 C010 H01C 110.9 . . ?
C018 C010 H01D 110.9 . . ?
C00S C012 H01E 111.2 . . ?
C00S C012 H01F 111.2 . . ?
C00Z C012 C00S 103.03(18) . . ?
C00Z C012 H01E 111.2 . . ?
C00Z C012 H01F 111.2 . . ?
H01E C012 H01F 109.1 . . ?
C01D C013 H01G 110.8 . . ?
C01D C013 H01H 110.8 . . ?
C01D C013 C019 104.7(2) . . ?
H01G C013 H01H 108.9 . . ?
C019 C013 H01G 110.8 . . ?
C019 C013 H01H 110.8 . . ?
O3 C014 C00Z 107.28(19) . . ?
O3 C014 H01I 110.3 . . ?
O3 C014 H01J 110.3 . . ?
C00Z C014 H01I 110.3 . . ?
C00Z C014 H01J 110.3 . . ?
H01I C014 H01J 108.5 . . ?
O2 C015 H01K 110.6 . . ?
O2 C015 H01L 110.6 . . ?
O2 C015 C019 105.89(19) . . ?
H01K C015 H01L 108.7 . . ?
C019 C015 H01K 110.6 . . ?
C019 C015 H01L 110.6 . . ?
C00V C016 H01M 110.8 . . ?
C00V C016 H01N 110.8 . . ?
C00V C016 C018 104.7(2) . . ?
H01M C016 H01N 108.9 . . ?
C018 C016 H01M 110.8 . . ?
C018 C016 H01N 110.8 . . ?
C010 C018 C016 103.61(19) . . ?
C010 C018 H01O 111.0 . . ?
C010 C018 H01P 111.0 . . ?
C016 C018 H01O 111.0 . . ?
C016 C018 H01P 111.0 . . ?
H01O C018 H01P 109.0 . . ?
C013 C019 C015 104.25(19) . . ?
C013 C019 H01Q 110.9 . . ?
C013 C019 H01R 110.9 . . ?
C015 C019 H01Q 110.9 . . ?
C015 C019 H01R 110.9 . . ?
H01Q C019 H01R 108.9 . . ?
N2 B1 Mg1 46.81(8) . . ?
N2 B1 N1 118.86(16) . . ?
N2 B1 B2 118.13(15) . . ?
N1 B1 Mg1 165.19(14) . . ?
N1 B1 B2 122.93(16) . . ?
B2 B1 Mg1 71.34(10) . . ?
N3 B2 Mg1 46.89(9) . . ?
N3 B2 N4 118.44(16) . . ?
N3 B2 B1 118.76(16) . . ?
N4 B2 Mg1 163.83(14) . . ?
N4 B2 B1 122.68(16) . . ?
B1 B2 Mg1 72.00(10) . . ?
C00Y O5 C01E 109.44(18) . . ?
O5 C00Y H00G 110.5 . . ?
O5 C00Y H00H 110.5 . . ?
O5 C00Y C017 106.06(19) . . ?
H00G C00Y H00H 108.7 . . ?
C017 C00Y H00G 110.5 . . ?
C017 C00Y H00H 110.5 . . ?
H01S C01C H01T 109.1 . . ?
C01E C01C H01S 111.1 . . ?
C01E C01C H01T 111.1 . . ?
C017 C01C H01S 111.1 . . ?
C017 C01C H01T 111.1 . . ?
C017 C01C C01E 103.3(2) . . ?
O5 C01E C01C 106.7(2) . . ?
O5 C01E H01U 110.4 . . ?
O5 C01E H01V 110.4 . . ?
C01C C01E H01U 110.4 . . ?
C01C C01E H01V 110.4 . . ?
H01U C01E H01V 108.6 . . ?
C00Y C017 H01W 111.0 . . ?
C00Y C017 H01X 111.0 . . ?
C01C C017 C00Y 104.0(2) . . ?
C01C C017 H01W 111.0 . . ?
C01C C017 H01X 111.0 . . ?
H01W C017 H01X 109.0 . . ?
C01G O4 C01F 106.3(3) . . ?
H01Y C01A H 108.9 . . ?
C01B C01A H01Y 110.8 . . ?
C01B C01A H 110.8 . . ?
C01G C01A H01Y 110.8 . . ?
C01G C01A H 110.8 . . ?
C01G C01A C01B 104.8(3) . . ?
C01A C01B H01Z 111.1 . . ?
C01A C01B HA 111.1 . . ?
H01Z C01B HA 109.1 . . ?
C01F C01B C01A 103.3(3) . . ?
C01F C01B H01Z 111.1 . . ?
C01F C01B HA 111.1 . . ?
O4 C01F C01B 104.6(2) . . ?
O4 C01F H01 110.8 . . ?
O4 C01F HB 110.8 . . ?
C01B C01F H01 110.8 . . ?
C01B C01F HB 110.8 . . ?
H01 C01F HB 108.9 . . ?
O4 C01G C01A 109.2(3) . . ?
O4 C01G H0AA 109.8 . . ?
O4 C01G HC 109.8 . . ?
C01A C01G H0AA 109.8 . . ?
C01A C01G HC 109.8 . . ?
H0AA C01G HC 108.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.578
_oxdiff_exptl_absorpt_empirical_full_min 0.676
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1910589'
loop_
_audit_author_name
_audit_author_address
'nan Li'
;peking university
China
;
_audit_update_record             
;
2019-04-28 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H120 B2 N22 O6 P6 Sr2'
_chemical_formula_sum            'C56 H120 B2 N22 O6 P6 Sr2'
_chemical_formula_weight         1580.41
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.3034(2)
_cell_length_b                   23.7498(4)
_cell_length_c                   23.2747(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.702(2)
_cell_angle_gamma                90
_cell_volume                     7793.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24998
_cell_measurement_temperature    99.8(5)
_cell_measurement_theta_max      29.2350
_cell_measurement_theta_min      2.0130
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            92785
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.972
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -30.00   0.50    7.30    --  -15.70  77.00  90.00   52
  2  ω    -31.00  23.00   0.50    7.30    --  -15.70  57.00  30.00  108
  3  ω    -55.00  -9.00   0.50    7.30    --  -15.70  77.00  30.00   92
  4  ω    -59.00 -33.00   0.50    7.30    --  -15.70  80.00 -19.24   52
  5  ω    -32.00  74.00   0.50    7.30    --  -15.70  57.00-120.00  212
  6  ω     47.00  73.00   0.50    7.30    --  -15.70  57.00  30.00   52
  7  ω    -56.00 -29.00   0.50    7.30    --  -15.70  77.00 150.00   54
  8  ω    -54.00  -9.00   0.50    7.30    --  -15.70  77.00-120.00   90
  9  ω     14.00  74.00   0.50    7.30    --  -15.70  57.00 120.00  120
 10  ω    -56.00 -15.00   0.50    7.30    --  -15.70  77.00-180.00   82
 11  ω     19.00 100.00   0.50    7.30    --   15.80  57.00  60.00  162
 12  ω      8.00  57.00   0.50    7.30    --   15.80  70.00 -41.83   98
 13  ω      4.00 105.00   0.50    7.30    --   15.80  57.00 150.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0045347000
_diffrn_orient_matrix_UB_12      0.0196875000
_diffrn_orient_matrix_UB_13      0.0232390000
_diffrn_orient_matrix_UB_21      0.0289386000
_diffrn_orient_matrix_UB_22      0.0172576000
_diffrn_orient_matrix_UB_23      -0.0146466000
_diffrn_orient_matrix_UB_31      -0.0408943000
_diffrn_orient_matrix_UB_32      0.0143811000
_diffrn_orient_matrix_UB_33      -0.0141815000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10511
_reflns_number_total             13532
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         13532
_refine_ls_number_restraints     2118
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0949P)²+17.5137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C10 \\sim C5 \\sim C11 \\sim C4 \\sim C16 \\sim C12 \\sim C17 \\sim C9 \\sim C6
\\sim C15 \\sim C3 \\sim C13 \\sim C1 \\sim C92 \\sim C14 \\sim C7 \\sim C2
\\sim C8 \\sim C18 \\sim C19 \\sim C38 \\sim C48 \\sim C44 \\sim C20 \\sim C69
\\sim C46 \\sim C54 \\sim C67 \\sim C0BA \\sim C5BA \\sim C21 \\sim C7BA \\sim
C61 \\sim C1CA \\sim C42 \\sim C3BA \\sim C6BA \\sim C65 \\sim C34 \\sim C71
\\sim C55 \\sim C22 \\sim C68 \\sim C57 \\sim C24 \\sim C45 \\sim C60 \\sim C35
\\sim C51 \\sim C59 \\sim C0CA \\sim C9BA \\sim C1BA \\sim C1AA \\sim C4BA
\\sim C2AA \\sim C3AA \\sim C4AA \\sim C2BA \\sim C0AA \\sim C5AA \\sim C6AA
\\sim C7AA \\sim C8BA \\sim C9AA \\sim C8AA: within 5A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C1BA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(N33)=Sof(C34)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(H1Bd)=Sof(H1Be)=Sof(H1Bf)=
 Sof(C1AA)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=Sof(C4BA)=Sof(H4Ba)=Sof(H4Bb)=
 Sof(H4Bc)=Sof(C2AA)=Sof(H2Aa)=Sof(H2Ab)=Sof(H2Ac)=Sof(N3AA)=Sof(C3AA)=
 Sof(H3Aa)=Sof(H3Ab)=Sof(H3Ac)=Sof(C4AA)=Sof(H4Aa)=Sof(H4Ab)=Sof(H4Ac)=
 Sof(N0AA)=Sof(C6AA)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=Sof(C7AA)=Sof(H7Aa)=
 Sof(H7Ab)=Sof(H7Ac)=Sof(C9AA)=Sof(H9Aa)=Sof(H9Ab)=Sof(H9Ac)=Sof(C8AA)=
 Sof(H8Aa)=Sof(H8Ab)=Sof(H8Ac)=Sof(Sr1A)=Sof(Sr2A)=1-FVAR(1)
 Sof(Sr2)=Sof(Sr1)=Sof(N25)=Sof(C55)=Sof(H55a)=Sof(H55b)=Sof(H55c)=Sof(C57)=
 Sof(H57a)=Sof(H57b)=Sof(H57c)=Sof(C60)=Sof(H60a)=Sof(H60b)=Sof(H60c)=Sof(C35)=
 Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(C51)=Sof(H51a)=Sof(H51b)=Sof(H51c)=Sof(C59)=
 Sof(H59a)=Sof(H59b)=Sof(H59c)=Sof(N2AA)=Sof(H1Ba)=Sof(H1Bb)=Sof(H1Bc)=
 Sof(C2BA)=Sof(H2Ba)=Sof(H2Bb)=Sof(H2Bc)=Sof(C0AA)=Sof(H0Aa)=Sof(H0Ab)=
 Sof(H0Ac)=Sof(C5AA)=Sof(H5Aa)=Sof(H5Ab)=Sof(H5Ac)=Sof(N1AA)=Sof(C8BA)=
 Sof(H8Ba)=Sof(H8Bb)=Sof(H8Bc)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C3(H3), C13(H13), C1(H1), C92(H92), C14(H14), C7(H7),
 C2(H2), C8(H8), C18(H18), C19(H19)
4.b Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C48(H48a,H48b,H48c), C44(H44a,H44b,H44c), C20(H20a,H20b,
 H20c), C69(H69a,H69b,H69c), C46(H46a,H46b,H46c), C54(H54a,H54b,H54c), C67(H67a,
 H67b,H67c), C0BA(H0Ba,H0Bb,H0Bc), C5BA(H5Ba,H5Bb,H5Bc), C21(H21a,H21b,H21c),
 C7BA(H7Ba,H7Bb,H7Bc), C61(H61a,H61b,H61c), C1CA(H1Ca,H1Cb,H1Cc), C42(H42a,H42b,
 H42c), C3BA(H3Ba,H3Bb,H3Bc), C6BA(H6Ba,H6Bb,H6Bc), C65(H65a,H65b,H65c),
 C34(H34a,H34b,H34c), C71(H71a,H71b,H71c), C55(H55a,H55b,H55c), C22(H22a,H22b,
 H22c), C68(H68a,H68b,H68c), C57(H57a,H57b,H57c), C24(H24a,H24b,H24c), C45(H45a,
 H45b,H45c), C60(H60a,H60b,H60c), C35(H35a,H35b,H35c), C51(H51a,H51b,H51c),
 C59(H59a,H59b,H59c), C0CA(H0Ca,H0Cb,H0Cc), C9BA(H9Ba,H9Bb,H9Bc), C1BA(H1Ba,
 H1Bb,H1Bc), C1BA(H1Bd,H1Be,H1Bf), C1AA(H1Aa,H1Ab,H1Ac), C4BA(H4Ba,H4Bb,H4Bc),
 C2AA(H2Aa,H2Ab,H2Ac), C3AA(H3Aa,H3Ab,H3Ac), C4AA(H4Aa,H4Ab,H4Ac), C2BA(H2Ba,
 H2Bb,H2Bc), C0AA(H0Aa,H0Ab,H0Ac), C5AA(H5Aa,H5Ab,H5Ac), C6AA(H6Aa,H6Ab,H6Ac),
 C7AA(H7Aa,H7Ab,H7Ac), C8BA(H8Ba,H8Bb,H8Bc), C9AA(H9Aa,H9Ab,H9Ac), C8AA(H8Aa,
 H8Ab,H8Ac)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sr2 Sr 0.0311(4) 0.5531(2) 0.2410(3) 0.0145(4) Uani 0.508(4) 1 d . . P A 1
Sr1 Sr 0.4462(3) 0.45239(16) 0.2743(2) 0.0121(4) Uani 0.508(4) 1 d . . P A 1
P5 P 0.40025(8) 0.36828(5) 0.12870(5) 0.0328(3) Uani 1 1 d . . . . .
P16 P 0.61741(8) 0.32774(5) 0.33713(5) 0.0333(3) Uani 1 1 d . . . . .
P26 P -0.13003(8) 0.67333(5) 0.15854(5) 0.0354(3) Uani 1 1 d . . . . .
P40 P 0.10396(8) 0.63595(5) 0.37471(5) 0.0332(3) Uani 1 1 d . . . . .
P52 P -0.12308(8) 0.44778(5) 0.14785(6) 0.0368(3) Uani 1 1 d . . . . .
P63 P 0.62774(8) 0.55271(5) 0.36136(6) 0.0401(3) Uani 1 1 d . . . . .
O5 O -0.0747(2) 0.62761(15) 0.19027(14) 0.0462(8) Uani 1 1 d . . . . .
N1 N 0.3009(2) 0.44168(15) 0.31268(16) 0.0309(8) Uani 1 1 d . . . . .
N4 N 0.3486(2) 0.52352(15) 0.21188(15) 0.0297(8) Uani 1 1 d . . . . .
O3 O 0.4498(3) 0.39459(14) 0.18202(14) 0.0482(9) Uani 1 1 d . . . . .
N2 N 0.1336(2) 0.47774(15) 0.29542(15) 0.0312(8) Uani 1 1 d . . . . .
N3 N 0.1800(3) 0.55681(16) 0.19165(16) 0.0351(9) Uani 1 1 d . . . . .
O2 O 0.5605(3) 0.37440(16) 0.31043(16) 0.0573(10) Uani 1 1 d . . . . .
O4 O 0.0368(3) 0.61296(14) 0.32547(15) 0.0518(9) Uani 1 1 d . . . . .
O6 O -0.0936(3) 0.48835(15) 0.19569(17) 0.0563(10) Uani 1 1 d . . . . .
C10 C 0.1158(3) 0.44647(18) 0.34153(19) 0.0320(9) Uani 1 1 d . U . . .
C5 C 0.1886(3) 0.41265(17) 0.37544(18) 0.0300(9) Uani 1 1 d . U . . .
N39 N 0.1660(3) 0.59265(17) 0.42039(16) 0.0395(9) Uani 1 1 d . . . . .
C11 C 0.3667(3) 0.55539(17) 0.16651(19) 0.0314(9) Uani 1 1 d . U . . .
O1 O 0.5702(3) 0.51239(17) 0.3252(2) 0.0782(14) Uani 1 1 d . U . . .
C4 C 0.2793(3) 0.41056(18) 0.35778(18) 0.0316(9) Uani 1 1 d . U . . .
C16 C 0.2939(3) 0.58815(18) 0.13126(18) 0.0329(9) Uani 1 1 d . U . . .
C12 C 0.4581(3) 0.5570(2) 0.1516(2) 0.0397(11) Uani 1 1 d . U . . .
H12 H 0.507467 0.537483 0.174278 0.048 Uiso 1 1 calc R . . . .
C17 C 0.2019(3) 0.5888(2) 0.14728(19) 0.0368(10) Uani 1 1 d . U . . .
N43 N 0.1833(3) 0.67491(19) 0.34963(19) 0.0532(11) Uani 1 1 d . . . . .
N53 N -0.0928(4) 0.38387(18) 0.16964(19) 0.0561(12) Uani 1 1 d . . . . .
C9 C 0.0261(3) 0.4471(2) 0.3585(2) 0.0442(12) Uani 1 1 d . U . . .
H9 H -0.023119 0.467065 0.336204 0.053 Uiso 1 1 calc R . . . .
C6 C 0.1695(3) 0.38227(19) 0.4256(2) 0.0374(10) Uani 1 1 d . U . . .
N50 N -0.2375(3) 0.4505(2) 0.1268(2) 0.0538(12) Uani 1 1 d . . . . .
N4AA N 0.3068(3) 0.3345(2) 0.1436(2) 0.0563(12) Uani 1 1 d . . . . .
C15 C 0.3143(4) 0.62003(19) 0.0827(2) 0.0391(10) Uani 1 1 d . U . . .
C3 C 0.3479(3) 0.3744(2) 0.3906(2) 0.0412(11) Uani 1 1 d . U . . .
H3 H 0.407480 0.370998 0.379903 0.049 Uiso 1 1 calc R . . . .
C13 C 0.4757(4) 0.5876(2) 0.1030(2) 0.0444(11) Uani 1 1 d . U . . .
H13 H 0.536370 0.587126 0.093673 0.053 Uiso 1 1 calc R . . . .
N8 N 0.3641(4) 0.4083(2) 0.0731(2) 0.0661(14) Uani 1 1 d . . . . .
N41 N 0.0453(3) 0.6721(2) 0.4174(2) 0.0657(14) Uani 1 1 d . . . . .
N17 N 0.5772(4) 0.26898(19) 0.3087(2) 0.0610(13) Uani 1 1 d . . . . .
N62 N 0.6093(4) 0.6151(2) 0.3323(2) 0.0675(14) Uani 1 1 d . . . . .
N66 N 0.7391(3) 0.5343(2) 0.3719(2) 0.0639(14) Uani 1 1 d . . . . .
C1 C 0.2407(3) 0.3479(2) 0.4561(2) 0.0426(11) Uani 1 1 d . U . . .
H1 H 0.229392 0.327560 0.488372 0.051 Uiso 1 1 calc R . . . .
B2 B 0.2526(3) 0.5217(2) 0.2246(2) 0.0301(10) Uani 1 1 d . . . . .
C92 C 0.2422(4) 0.6537(2) 0.0513(2) 0.0479(12) Uani 1 1 d . U . . .
H92 H 0.254196 0.674948 0.019798 0.057 Uiso 1 1 calc R . . . .
C14 C 0.4065(4) 0.6179(2) 0.0691(2) 0.0428(11) Uani 1 1 d . U . . .
H14 H 0.420339 0.637330 0.036855 0.051 Uiso 1 1 calc R . . . .
C7 C 0.0791(3) 0.3867(2) 0.4412(2) 0.0466(12) Uani 1 1 d . U . . .
H7 H 0.066263 0.368102 0.474126 0.056 Uiso 1 1 calc R . . . .
C2 C 0.3278(4) 0.3441(2) 0.4381(2) 0.0452(12) Uani 1 1 d . U . . .
H2 H 0.374115 0.320773 0.458383 0.054 Uiso 1 1 calc R . . . .
B1 B 0.2280(3) 0.4775(2) 0.2805(2) 0.0299(10) Uani 1 1 d . . . . .
C8 C 0.0094(3) 0.4184(2) 0.4081(2) 0.0493(12) Uani 1 1 d . U . . .
H8 H -0.050103 0.420772 0.419002 0.059 Uiso 1 1 calc R . . . .
C18 C 0.1346(4) 0.6242(2) 0.1142(2) 0.0496(12) Uani 1 1 d . U . . .
H18 H 0.074261 0.626976 0.123764 0.059 Uiso 1 1 calc R . . . .
N6 N 0.4728(4) 0.3250(2) 0.1047(2) 0.0674(14) Uani 1 1 d . . . . .
N19 N 0.6171(5) 0.3260(2) 0.4069(2) 0.0838(19) Uani 1 1 d . . . . .
N58 N -0.0762(4) 0.4604(2) 0.0904(3) 0.0790(18) Uani 1 1 d . . . . .
C19 C 0.1565(4) 0.6553(2) 0.0669(2) 0.0548(13) Uani 1 1 d . U . . .
H19 H 0.109755 0.677776 0.045650 0.066 Uiso 1 1 calc R . . . .
C38 C 0.2504(4) 0.5650(2) 0.4054(3) 0.0503(13) Uani 1 1 d . U . . .
H38A H 0.235616 0.526578 0.394757 0.076 Uiso 1 1 calc GR . . . .
H38B H 0.300601 0.566006 0.438480 0.076 Uiso 1 1 calc GR . . . .
H38C H 0.270168 0.584322 0.373299 0.076 Uiso 1 1 calc GR . . . .
N64 N 0.6082(4) 0.5650(3) 0.4291(2) 0.0753(16) Uani 1 1 d . . . . .
C48 C 0.1213(5) 0.5596(3) 0.4613(3) 0.0638(16) Uani 1 1 d . U . . .
H48A H 0.059529 0.574660 0.462897 0.096 Uiso 1 1 calc GR . . . .
H48B H 0.159605 0.561405 0.499315 0.096 Uiso 1 1 calc GR . . . .
H48C H 0.115530 0.521181 0.448498 0.096 Uiso 1 1 calc GR . . . .
N15 N 0.7260(4) 0.3338(3) 0.3298(3) 0.091(2) Uani 1 1 d . . . . .
C44 C 0.2628(5) 0.6989(3) 0.3859(3) 0.0708(17) Uani 1 1 d . U . . .
H44A H 0.259721 0.739169 0.382734 0.106 Uiso 1 1 calc GR . . . .
H44B H 0.319964 0.685675 0.373961 0.106 Uiso 1 1 calc GR . . . .
H44C H 0.262505 0.688068 0.425624 0.106 Uiso 1 1 calc GR . . . .
C20 C 0.5937(5) 0.2801(3) 0.4396(3) 0.0670(17) Uani 1 1 d . U . . .
H20A H 0.577053 0.248393 0.414316 0.100 Uiso 1 1 calc GR . . . .
H20B H 0.540954 0.289884 0.458181 0.100 Uiso 1 1 calc GR . . . .
H20C H 0.647219 0.270459 0.468733 0.100 Uiso 1 1 calc GR . . . .
C69 C 0.6375(5) 0.5274(3) 0.4770(3) 0.0724(18) Uani 1 1 d . U . . .
H69A H 0.591203 0.498105 0.476633 0.109 Uiso 1 1 calc GR . . . .
H69B H 0.643279 0.547919 0.512975 0.109 Uiso 1 1 calc GR . . . .
H69C H 0.697673 0.511088 0.473458 0.109 Uiso 1 1 calc GR . . . .
C46 C 0.0929(5) 0.6982(3) 0.4715(3) 0.077(2) Uani 1 1 d . U . . .
H46A H 0.149331 0.677389 0.486422 0.115 Uiso 1 1 calc GR . . . .
H46B H 0.051079 0.697986 0.499757 0.115 Uiso 1 1 calc GR . . . .
H46C H 0.109493 0.736326 0.463925 0.115 Uiso 1 1 calc GR . . . .
C54 C -0.0210(5) 0.3715(3) 0.2166(3) 0.0743(19) Uani 1 1 d . U . . .
H54A H 0.036884 0.363728 0.202440 0.111 Uiso 1 1 calc GR . . . .
H54B H -0.038891 0.339152 0.237031 0.111 Uiso 1 1 calc GR . . . .
H54C H -0.011851 0.403119 0.242666 0.111 Uiso 1 1 calc GR . . . .
C67 C 0.8147(4) 0.5591(3) 0.4108(3) 0.078(2) Uani 1 1 d . U . . .
H67A H 0.844382 0.587497 0.390639 0.117 Uiso 1 1 calc GR . . . .
H67B H 0.860424 0.530735 0.425277 0.117 Uiso 1 1 calc GR . . . .
H67C H 0.790539 0.575974 0.442809 0.117 Uiso 1 1 calc GR . . . .
C0BA C 0.2432(5) 0.3045(4) 0.0999(4) 0.100(3) Uani 1 1 d . U . . .
H0BA H 0.209767 0.330815 0.072496 0.149 Uiso 1 1 calc GR . . . .
H0BB H 0.198592 0.283650 0.117971 0.149 Uiso 1 1 calc GR . . . .
H0BC H 0.278771 0.279056 0.079844 0.149 Uiso 1 1 calc GR . . . .
N25 N -0.0930(6) 0.7105(4) 0.1048(4) 0.048(2) Uani 0.508(4) 1 d . . P A 1
C5BA C 0.4364(7) 0.4372(3) 0.0447(3) 0.090(2) Uani 1 1 d . U . . .
H5BA H 0.454572 0.471845 0.064745 0.135 Uiso 1 1 calc GR . . . .
H5BB H 0.410259 0.445006 0.004783 0.135 Uiso 1 1 calc GR . . . .
H5BC H 0.491019 0.413390 0.046353 0.135 Uiso 1 1 calc GR . . . .
C21 C 0.6318(6) 0.3791(3) 0.4392(3) 0.087(2) Uani 1 1 d . U . . .
H21A H 0.658343 0.406445 0.416176 0.131 Uiso 1 1 calc GR . . . .
H21B H 0.674561 0.373025 0.475103 0.131 Uiso 1 1 calc GR . . . .
H21C H 0.572162 0.392520 0.447369 0.131 Uiso 1 1 calc GR . . . .
C7BA C 0.5425(5) 0.2959(3) 0.1491(4) 0.100(3) Uani 1 1 d . U . . .
H7BA H 0.556508 0.318981 0.183294 0.150 Uiso 1 1 calc GR . . . .
H7BB H 0.599668 0.289097 0.133696 0.150 Uiso 1 1 calc GR . . . .
H7BC H 0.516464 0.260640 0.159039 0.150 Uiso 1 1 calc GR . . . .
C61 C 0.6602(6) 0.6644(3) 0.3577(4) 0.095(2) Uani 1 1 d . U . . .
H61A H 0.631315 0.677932 0.389403 0.143 Uiso 1 1 calc GR . . . .
H61B H 0.657870 0.693249 0.328642 0.143 Uiso 1 1 calc GR . . . .
H61C H 0.725085 0.654533 0.371909 0.143 Uiso 1 1 calc GR . . . .
C1CA C 0.6344(7) 0.2199(3) 0.3021(3) 0.100(3) Uani 1 1 d . U . . .
H1CA H 0.631035 0.211655 0.261445 0.150 Uiso 1 1 calc GR . . . .
H1CB H 0.610984 0.188351 0.321204 0.150 Uiso 1 1 calc GR . . . .
H1CC H 0.699069 0.227174 0.319358 0.150 Uiso 1 1 calc GR . . . .
C42 C -0.0419(5) 0.6983(3) 0.3959(5) 0.115(3) Uani 1 1 d . U . . .
H42A H -0.053281 0.696962 0.354110 0.173 Uiso 1 1 calc GR . . . .
H42B H -0.039908 0.736815 0.408573 0.173 Uiso 1 1 calc GR . . . .
H42C H -0.092035 0.678953 0.410495 0.173 Uiso 1 1 calc GR . . . .
C3BA C 0.4573(7) 0.2989(3) 0.0486(3) 0.111(3) Uani 1 1 d . U . . .
H3BA H 0.441327 0.259977 0.052553 0.167 Uiso 1 1 calc GR . . . .
H3BB H 0.513998 0.301506 0.031740 0.167 Uiso 1 1 calc GR . . . .
H3BC H 0.406283 0.317578 0.023798 0.167 Uiso 1 1 calc GR . . . .
C6BA C 0.2765(6) 0.4404(3) 0.0735(4) 0.108(3) Uani 1 1 d . U . . .
H6BA H 0.239419 0.422451 0.098943 0.162 Uiso 1 1 calc GR . . . .
H6BB H 0.240671 0.441859 0.034699 0.162 Uiso 1 1 calc GR . . . .
H6BC H 0.292145 0.478001 0.086981 0.162 Uiso 1 1 calc GR . . . .
N33 N -0.0910(8) 0.7314(4) 0.1807(6) 0.073(4) Uani 0.492(4) 1 d . . P A 2
C65 C 0.5235(6) 0.5956(4) 0.4375(4) 0.110(3) Uani 1 1 d . U . . .
H65A H 0.514811 0.627433 0.411806 0.165 Uiso 1 1 calc GR . . . .
H65B H 0.530327 0.608226 0.477164 0.165 Uiso 1 1 calc GR . . . .
H65C H 0.469348 0.571184 0.429093 0.165 Uiso 1 1 calc GR . . . .
C34 C -0.1375(11) 0.7748(7) 0.2017(7) 0.076(4) Uani 0.492(4) 1 d . U P A 2
H34A H -0.204459 0.767456 0.194489 0.113 Uiso 0.492(4) 1 calc GR . P A 2
H34B H -0.124919 0.809082 0.182452 0.113 Uiso 0.492(4) 1 calc GR . P A 2
H34C H -0.115969 0.778534 0.242841 0.113 Uiso 0.492(4) 1 calc GR . P A 2
C71 C 0.5142(6) 0.6256(3) 0.2917(4) 0.098(3) Uani 1 1 d . U . . .
H71A H 0.483608 0.590186 0.281092 0.148 Uiso 1 1 calc GR . . . .
H71B H 0.525428 0.644753 0.257235 0.148 Uiso 1 1 calc GR . . . .
H71C H 0.474135 0.648279 0.311574 0.148 Uiso 1 1 calc GR . . . .
C55 C -0.1496(8) 0.3370(4) 0.1419(5) 0.047(2) Uani 0.508(4) 1 d . U P A 1
H55A H -0.169075 0.313577 0.171370 0.070 Uiso 0.508(4) 1 calc GR . P A 1
H55B H -0.112483 0.315303 0.119279 0.070 Uiso 0.508(4) 1 calc GR . P A 1
H55C H -0.204686 0.351510 0.116956 0.070 Uiso 0.508(4) 1 calc GR . P A 1
C22 C 0.8034(6) 0.3062(5) 0.3734(5) 0.148(4) Uani 1 1 d . U . . .
H22A H 0.794978 0.315822 0.412266 0.223 Uiso 1 1 calc GR . . . .
H22B H 0.864286 0.319291 0.366894 0.223 Uiso 1 1 calc GR . . . .
H22C H 0.799950 0.266083 0.368603 0.223 Uiso 1 1 calc GR . . . .
C68 C 0.7675(6) 0.4959(5) 0.3326(4) 0.139(4) Uani 1 1 d . U . . .
H68A H 0.783177 0.460622 0.351922 0.209 Uiso 1 1 calc GR . . . .
H68B H 0.822130 0.510409 0.318553 0.209 Uiso 1 1 calc GR . . . .
H68C H 0.716798 0.490483 0.300421 0.209 Uiso 1 1 calc GR . . . .
C57 C -0.3079(7) 0.4580(5) 0.1620(5) 0.049(2) Uani 0.508(4) 1 d . U P A 1
H57A H -0.331117 0.421942 0.171748 0.073 Uiso 0.508(4) 1 calc GR . P A 1
H57B H -0.359325 0.479669 0.140990 0.073 Uiso 0.508(4) 1 calc GR . P A 1
H57C H -0.281308 0.477570 0.197015 0.073 Uiso 0.508(4) 1 calc GR . P A 1
C24 C 0.4717(6) 0.2606(4) 0.2982(4) 0.106(3) Uani 1 1 d . U . . .
H24A H 0.441455 0.293967 0.309302 0.159 Uiso 1 1 calc GR . . . .
H24B H 0.456212 0.229302 0.320972 0.159 Uiso 1 1 calc GR . . . .
H24C H 0.450088 0.253050 0.257602 0.159 Uiso 1 1 calc GR . . . .
C45 C 0.1741(8) 0.6816(4) 0.2872(3) 0.127(3) Uani 1 1 d . U . . .
H45A H 0.224424 0.661618 0.273544 0.190 Uiso 1 1 calc GR . . . .
H45B H 0.177697 0.720823 0.277967 0.190 Uiso 1 1 calc GR . . . .
H45C H 0.114109 0.666736 0.268753 0.190 Uiso 1 1 calc GR . . . .
C60 C -0.0208(12) 0.4241(7) 0.0669(7) 0.083(3) Uani 0.508(4) 1 d . U P A 1
H60A H 0.034539 0.415436 0.095001 0.125 Uiso 0.508(4) 1 calc GR . P A 1
H60B H -0.001859 0.440845 0.033108 0.125 Uiso 0.508(4) 1 calc GR . P A 1
H60C H -0.055497 0.390082 0.055798 0.125 Uiso 0.508(4) 1 calc GR . P A 1
C35 C -0.1258(8) 0.7188(5) 0.2675(5) 0.057(3) Uani 0.508(4) 1 d . U P A 1
H35A H -0.186769 0.715551 0.279322 0.086 Uiso 0.508(4) 1 calc GR . P A 1
H35B H -0.091622 0.749677 0.287705 0.086 Uiso 0.508(4) 1 calc GR . P A 1
H35C H -0.090772 0.684551 0.276831 0.086 Uiso 0.508(4) 1 calc GR . P A 1
C51 C -0.2818(8) 0.4421(4) 0.0652(5) 0.055(3) Uani 0.508(4) 1 d . U P A 1
H51A H -0.303082 0.477697 0.048312 0.083 Uiso 0.508(4) 1 calc GR . P A 1
H51B H -0.334840 0.417049 0.063376 0.083 Uiso 0.508(4) 1 calc GR . P A 1
H51C H -0.236101 0.426164 0.044058 0.083 Uiso 0.508(4) 1 calc GR . P A 1
C59 C -0.0668(10) 0.5233(5) 0.0756(6) 0.074(3) Uani 0.508(4) 1 d . U P A 1
H59A H -0.101878 0.545613 0.099059 0.110 Uiso 0.508(4) 1 calc GR . P A 1
H59B H -0.091588 0.529429 0.035123 0.110 Uiso 0.508(4) 1 calc GR . P A 1
H59C H -0.001208 0.534047 0.083434 0.110 Uiso 0.508(4) 1 calc GR . P A 1
C0CA C 0.7499(8) 0.3497(5) 0.2728(4) 0.148(4) Uani 1 1 d . U . . .
H0CA H 0.765522 0.316538 0.252836 0.222 Uiso 1 1 calc GR . . . .
H0CB H 0.803221 0.374857 0.278510 0.222 Uiso 1 1 calc GR . . . .
H0CC H 0.696491 0.368123 0.249862 0.222 Uiso 1 1 calc GR . . . .
C9BA C 0.2585(7) 0.3493(5) 0.1880(4) 0.131(3) Uani 1 1 d . U . . .
H9BA H 0.293413 0.336591 0.224618 0.197 Uiso 1 1 calc GR . . . .
H9BB H 0.196916 0.332098 0.181474 0.197 Uiso 1 1 calc GR . . . .
H9BC H 0.251751 0.389495 0.188909 0.197 Uiso 1 1 calc GR . . . .
N2AA N -0.2310(6) 0.6514(4) 0.1290(5) 0.053(3) Uani 0.508(4) 1 d . . P A 1
C1BA C -0.3088(5) 0.6894(3) 0.1033(4) 0.101(3) Uani 1 1 d . U . . .
H1BA H -0.290280 0.727792 0.111878 0.152 Uiso 0.508(4) 1 calc GR . P A 1
H1BB H -0.364585 0.681043 0.119518 0.152 Uiso 0.508(4) 1 calc GR . P A 1
H1BC H -0.321909 0.684169 0.061823 0.152 Uiso 0.508(4) 1 calc GR . P A 1
H1BD H -0.276648 0.719636 0.087294 0.152 Uiso 0.492(4) 1 calc GR . P A 2
H1BE H -0.367956 0.702863 0.112255 0.152 Uiso 0.492(4) 1 calc GR . P A 2
H1BF H -0.320504 0.659408 0.075404 0.152 Uiso 0.492(4) 1 calc GR . P A 2
C1AA C -0.1357(9) 0.4679(5) 0.0287(5) 0.057(3) Uani 0.492(4) 1 d . U P A 2
H1AA H -0.201637 0.470634 0.031719 0.086 Uiso 0.492(4) 1 calc GR . P A 2
H1AB H -0.126065 0.436026 0.004992 0.086 Uiso 0.492(4) 1 calc GR . P A 2
H1AC H -0.116096 0.501562 0.011325 0.086 Uiso 0.492(4) 1 calc GR . P A 2
C4BA C 0.0223(9) 0.4592(7) 0.0872(6) 0.073(3) Uani 0.492(4) 1 d . U P A 2
H4BA H 0.058218 0.453587 0.125520 0.110 Uiso 0.492(4) 1 calc GR . P A 2
H4BB H 0.040353 0.494291 0.071762 0.110 Uiso 0.492(4) 1 calc GR . P A 2
H4BC H 0.034857 0.428951 0.062236 0.110 Uiso 0.492(4) 1 calc GR . P A 2
C2AA C -0.0626(12) 0.3371(6) 0.1228(7) 0.089(4) Uani 0.492(4) 1 d . U P A 2
H2AA H -0.117509 0.327212 0.094904 0.133 Uiso 0.492(4) 1 calc GR . P A 2
H2AB H -0.037675 0.303940 0.143596 0.133 Uiso 0.492(4) 1 calc GR . P A 2
H2AC H -0.015256 0.353024 0.102980 0.133 Uiso 0.492(4) 1 calc GR . P A 2
N3AA N -0.1165(6) 0.6671(4) 0.0896(4) 0.043(2) Uani 0.492(4) 1 d . . P A 2
C3AA C -0.1091(14) 0.7182(6) 0.0535(8) 0.069(4) Uani 0.492(4) 1 d . U P A 2
H3AA H -0.165380 0.721665 0.024651 0.104 Uiso 0.492(4) 1 calc GR . P A 2
H3AB H -0.054807 0.714902 0.034459 0.104 Uiso 0.492(4) 1 calc GR . P A 2
H3AC H -0.102496 0.750930 0.078003 0.104 Uiso 0.492(4) 1 calc GR . P A 2
C4AA C -0.1299(9) 0.6137(5) 0.0601(5) 0.057(3) Uani 0.492(4) 1 d . U P A 2
H4AA H -0.069274 0.598315 0.055987 0.086 Uiso 0.492(4) 1 calc GR . P A 2
H4AB H -0.167573 0.618821 0.022287 0.086 Uiso 0.492(4) 1 calc GR . P A 2
H4AC H -0.161634 0.588260 0.082494 0.086 Uiso 0.492(4) 1 calc GR . P A 2
C2BA C -0.0196(8) 0.7537(5) 0.1197(6) 0.063(3) Uani 0.508(4) 1 d . U P A 1
H2BA H -0.019154 0.766351 0.158920 0.094 Uiso 0.508(4) 1 calc GR . P A 1
H2BB H -0.032961 0.785002 0.093423 0.094 Uiso 0.508(4) 1 calc GR . P A 1
H2BC H 0.041204 0.738179 0.116453 0.094 Uiso 0.508(4) 1 calc GR . P A 1
C0AA C -0.2674(8) 0.5969(5) 0.1446(5) 0.059(3) Uani 0.508(4) 1 d . U P A 1
H0AA H -0.217041 0.575848 0.167457 0.089 Uiso 0.508(4) 1 calc GR . P A 1
H0AB H -0.291714 0.576305 0.109819 0.089 Uiso 0.508(4) 1 calc GR . P A 1
H0AC H -0.317265 0.602762 0.166908 0.089 Uiso 0.508(4) 1 calc GR . P A 1
C5AA C -0.1031(12) 0.6902(7) 0.0478(7) 0.062(3) Uani 0.508(4) 1 d . U P A 1
H5AA H -0.041655 0.682584 0.038167 0.094 Uiso 0.508(4) 1 calc GR . P A 1
H5AB H -0.134951 0.717809 0.021373 0.094 Uiso 0.508(4) 1 calc GR . P A 1
H5AC H -0.139758 0.656082 0.044557 0.094 Uiso 0.508(4) 1 calc GR . P A 1
N0AA N -0.2443(7) 0.6669(5) 0.1613(5) 0.050(3) Uani 0.492(4) 1 d . . P A 2
C6AA C -0.2765(9) 0.6492(6) 0.2118(6) 0.073(3) Uani 0.492(4) 1 d . U P A 2
H6AA H -0.223478 0.637648 0.240297 0.109 Uiso 0.492(4) 1 calc GR . P A 2
H6AB H -0.319276 0.618065 0.202629 0.109 Uiso 0.492(4) 1 calc GR . P A 2
H6AC H -0.308928 0.679666 0.227072 0.109 Uiso 0.492(4) 1 calc GR . P A 2
N1AA N -0.1386(8) 0.7288(4) 0.2040(4) 0.051(2) Uani 0.508(4) 1 d . . P A 1
C7AA C 0.0102(11) 0.7400(7) 0.1931(8) 0.099(4) Uani 0.492(4) 1 d . U P A 2
H7AA H 0.030021 0.744350 0.234405 0.148 Uiso 0.492(4) 1 calc GR . P A 2
H7AB H 0.026307 0.773225 0.173493 0.148 Uiso 0.492(4) 1 calc GR . P A 2
H7AC H 0.041681 0.708016 0.179824 0.148 Uiso 0.492(4) 1 calc GR . P A 2
C8BA C -0.1886(10) 0.7798(5) 0.1874(5) 0.050(3) Uani 0.508(4) 1 d . U P A 1
H8BA H -0.194904 0.784753 0.145960 0.075 Uiso 0.508(4) 1 calc GR . P A 1
H8BB H -0.154121 0.811009 0.206828 0.075 Uiso 0.508(4) 1 calc GR . P A 1
H8BC H -0.250445 0.778059 0.198157 0.075 Uiso 0.508(4) 1 calc GR . P A 1
C9AA C -0.2911(10) 0.3959(7) 0.1031(6) 0.083(4) Uani 0.492(4) 1 d . U P A 2
H9AA H -0.306496 0.397840 0.061421 0.125 Uiso 0.492(4) 1 calc GR . P A 2
H9AB H -0.348391 0.392515 0.119237 0.125 Uiso 0.492(4) 1 calc GR . P A 2
H9AC H -0.251444 0.363769 0.114196 0.125 Uiso 0.492(4) 1 calc GR . P A 2
C8AA C -0.2857(10) 0.4920(7) 0.1373(7) 0.082(4) Uani 0.492(4) 1 d . U P A 2
H8AA H -0.253147 0.511602 0.170908 0.124 Uiso 0.492(4) 1 calc GR . P A 2
H8AB H -0.346294 0.479416 0.144700 0.124 Uiso 0.492(4) 1 calc GR . P A 2
H8AC H -0.294566 0.516931 0.104347 0.124 Uiso 0.492(4) 1 calc GR . P A 2
Sr1A Sr 0.4541(4) 0.4489(2) 0.2662(3) 0.0362(14) Uani 0.492(4) 1 d . . P A 2
Sr2A Sr 0.0393(5) 0.5512(3) 0.2338(3) 0.0341(16) Uani 0.492(4) 1 d . . P A 2


_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
Sr2 P40 3.681(6) . ?
Sr2 O5 2.492(6) . ?
Sr2 N2 2.517(6) . ?
Sr2 N3 2.586(8) . ?
Sr2 O4 2.416(7) . ?
Sr2 O6 2.455(6) . ?
Sr2 B2 3.340(8) . ?
Sr2 B1 3.336(7) . ?
Sr1 N1 2.410(6) . ?
Sr1 N4 2.496(5) . ?
Sr1 O3 2.557(6) . ?
Sr1 O2 2.519(5) . ?
Sr1 O1 2.422(5) . ?
Sr1 B2 3.261(6) . ?
Sr1 B1 3.206(6) . ?
P5 O3 1.462(3) . ?
P5 N4AA 1.646(4) . ?
P5 N8 1.619(5) . ?
P5 N6 1.625(5) . ?
P5 Sr1A 3.698(6) . ?
P16 O2 1.451(3) . ?
P16 N17 1.609(5) . ?
P16 N19 1.625(5) . ?
P16 N15 1.597(5) . ?
P26 O5 1.467(3) . ?
P26 N25 1.688(9) . ?
P26 N33 1.544(10) . ?
P26 N2AA 1.580(9) . ?
P26 N3AA 1.656(9) . ?
P26 N0AA 1.653(10) . ?
P26 N1AA 1.706(9) . ?
P40 O4 1.471(3) . ?
P40 N39 1.630(4) . ?
P40 N43 1.646(4) . ?
P40 N41 1.646(5) . ?
P52 O6 1.479(4) . ?
P52 N53 1.635(4) . ?
P52 N50 1.628(4) . ?
P52 N58 1.621(5) . ?
P52 Sr2A 3.723(6) . ?
P63 O1 1.439(4) . ?
P63 N62 1.631(5) . ?
P63 N66 1.630(5) . ?
P63 N64 1.673(6) . ?
O5 Sr2A 2.535(8) . ?
N1 C4 1.361(5) . ?
N1 B1 1.453(6) . ?
N1 Sr1A 2.608(7) . ?
N4 C11 1.359(6) . ?
N4 B2 1.452(6) . ?
N4 Sr1A 2.524(6) . ?
O3 Sr1A 2.338(7) . ?
N2 C10 1.364(5) . ?
N2 B1 1.449(6) . ?
N2 Sr2A 2.503(8) . ?
N3 C17 1.361(6) . ?
N3 B2 1.448(6) . ?
N3 Sr2A 2.386(8) . ?
O2 Sr1A 2.446(6) . ?
O4 Sr2A 2.595(8) . ?
O6 Sr2A 2.462(7) . ?
C10 C5 1.441(6) . ?
C10 C9 1.405(7) . ?
C5 C4 1.426(6) . ?
C5 C6 1.438(6) . ?
N39 C38 1.466(6) . ?
N39 C48 1.461(7) . ?
C11 C16 1.440(6) . ?
C11 C12 1.410(6) . ?
O1 Sr1A 2.479(6) . ?
C4 C3 1.425(6) . ?
C16 C17 1.427(6) . ?
C16 C15 1.431(6) . ?
C12 C13 1.401(7) . ?
C17 C18 1.405(7) . ?
N43 C44 1.416(8) . ?
N43 C45 1.445(8) . ?
N53 C54 1.399(7) . ?
N53 C55 1.462(10) . ?
N53 C2AA 1.664(15) . ?
C9 C8 1.395(7) . ?
C6 C1 1.402(7) . ?
C6 C7 1.403(7) . ?
N50 C57 1.412(11) . ?
N50 C51 1.480(11) . ?
N50 C9AA 1.559(14) . ?
N50 C8AA 1.250(14) . ?
N4AA C0BA 1.435(8) . ?
N4AA C9BA 1.382(9) . ?
C15 C92 1.409(7) . ?
C15 C14 1.408(7) . ?
C3 C2 1.390(7) . ?
C13 C14 1.363(7) . ?
N8 C5BA 1.484(9) . ?
N8 C6BA 1.469(10) . ?
N41 C46 1.466(8) . ?
N41 C42 1.407(8) . ?
N17 C1CA 1.446(8) . ?
N17 C24 1.501(9) . ?
N62 C61 1.451(9) . ?
N62 C71 1.540(9) . ?
N66 C67 1.417(8) . ?
N66 C68 1.399(9) . ?
C1 C2 1.381(7) . ?
B2 B1 1.753(7) . ?
B2 Sr1A 3.359(7) . ?
B2 Sr2A 3.173(9) . ?
C92 C19 1.335(8) . ?
C7 C8 1.377(7) . ?
B1 Sr1A 3.377(7) . ?
B1 Sr2A 3.245(8) . ?
C18 C19 1.405(7) . ?
N6 C7BA 1.481(9) . ?
N6 C3BA 1.429(8) . ?
N19 C20 1.402(8) . ?
N19 C21 1.465(8) . ?
N58 C60 1.349(15) . ?
N58 C59 1.546(13) . ?
N58 C1AA 1.550(13) . ?
N58 C4BA 1.425(13) . ?
N64 C69 1.434(8) . ?
N64 C65 1.454(9) . ?
N15 C22 1.519(11) . ?
N15 C0CA 1.475(11) . ?
N25 C2BA 1.468(14) . ?
N25 C5AA 1.397(17) . ?
N33 C34 1.361(17) . ?
N33 C7AA 1.442(18) . ?
C35 N1AA 1.478(13) . ?
N2AA C1BA 1.478(11) . ?
N2AA C0AA 1.465(14) . ?
C1BA N0AA 1.593(13) . ?
N3AA C3AA 1.489(17) . ?
N3AA C4AA 1.439(14) . ?
N0AA C6AA 1.397(16) . ?
N1AA C8BA 1.428(14) . ?

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
O5 Sr2 P40 94.83(19) . . ?
O5 Sr2 N2 177.6(3) . . ?
O5 Sr2 N3 104.2(2) . . ?
O5 Sr2 B2 128.1(3) . . ?
O5 Sr2 B1 158.4(3) . . ?
N2 Sr2 P40 84.07(17) . . ?
N2 Sr2 N3 78.1(2) . . ?
N2 Sr2 B2 54.17(16) . . ?
N2 Sr2 B1 23.80(13) . . ?
N3 Sr2 P40 102.74(16) . . ?
N3 Sr2 B2 24.28(13) . . ?
N3 Sr2 B1 54.58(16) . . ?
O4 Sr2 P40 14.46(10) . . ?
O4 Sr2 O5 84.4(2) . . ?
O4 Sr2 N2 94.1(2) . . ?
O4 Sr2 N3 115.1(2) . . ?
O4 Sr2 O6 129.8(3) . . ?
O4 Sr2 B2 108.8(2) . . ?
O4 Sr2 B1 100.4(2) . . ?
O6 Sr2 P40 141.2(3) . . ?
O6 Sr2 O5 84.4(2) . . ?
O6 Sr2 N2 95.1(2) . . ?
O6 Sr2 N3 115.1(3) . . ?
O6 Sr2 B2 116.4(3) . . ?
O6 Sr2 B1 107.4(2) . . ?
B2 Sr2 P40 94.43(14) . . ?
B1 Sr2 P40 87.07(14) . . ?
B1 Sr2 B2 30.44(13) . . ?
N1 Sr1 N4 81.61(17) . . ?
N1 Sr1 O3 113.28(18) . . ?
N1 Sr1 O2 110.5(2) . . ?
N1 Sr1 O1 119.2(3) . . ?
N1 Sr1 B2 56.69(15) . . ?
N1 Sr1 B1 25.26(13) . . ?
N4 Sr1 O3 87.87(18) . . ?
N4 Sr1 O2 163.7(3) . . ?
N4 Sr1 B2 25.00(12) . . ?
N4 Sr1 B1 56.39(14) . . ?
O3 Sr1 B2 96.25(17) . . ?
O3 Sr1 B1 107.18(17) . . ?
O2 Sr1 O3 77.40(17) . . ?
O2 Sr1 B2 162.52(19) . . ?
O2 Sr1 B1 134.7(2) . . ?
O1 Sr1 N4 100.26(18) . . ?
O1 Sr1 O3 127.6(2) . . ?
O1 Sr1 O2 83.63(18) . . ?
O1 Sr1 B2 112.61(19) . . ?
O1 Sr1 B1 120.4(2) . . ?
B1 Sr1 B2 31.44(13) . . ?
O3 P5 N4AA 108.9(2) . . ?
O3 P5 N8 118.2(2) . . ?
O3 P5 N6 108.4(3) . . ?
O3 P5 Sr1A 16.91(17) . . ?
N4AA P5 Sr1A 97.36(19) . . ?
N8 P5 N4AA 107.1(3) . . ?
N8 P5 N6 103.4(3) . . ?
N8 P5 Sr1A 112.3(2) . . ?
N6 P5 N4AA 110.7(3) . . ?
N6 P5 Sr1A 125.0(2) . . ?
O2 P16 N17 110.5(3) . . ?
O2 P16 N19 110.6(3) . . ?
O2 P16 N15 111.7(3) . . ?
N17 P16 N19 109.2(3) . . ?
N15 P16 N17 108.7(3) . . ?
N15 P16 N19 106.0(4) . . ?
O5 P26 N25 123.4(3) . . ?
O5 P26 N33 111.0(5) . . ?
O5 P26 N2AA 110.6(3) . . ?
O5 P26 N3AA 106.3(3) . . ?
O5 P26 N0AA 111.4(4) . . ?
O5 P26 N1AA 110.4(3) . . ?
N25 P26 N1AA 96.9(5) . . ?
N33 P26 N3AA 108.0(6) . . ?
N33 P26 N0AA 112.0(5) . . ?
N2AA P26 N25 103.1(5) . . ?
N2AA P26 N1AA 111.6(6) . . ?
N0AA P26 N3AA 107.9(5) . . ?
O4 P40 Sr2 24.22(18) . . ?
O4 P40 N39 119.1(2) . . ?
O4 P40 N43 109.3(2) . . ?
O4 P40 N41 109.4(2) . . ?
N39 P40 Sr2 105.06(17) . . ?
N39 P40 N43 104.7(2) . . ?
N39 P40 N41 102.3(3) . . ?
N43 P40 Sr2 96.57(19) . . ?
N43 P40 N41 111.9(3) . . ?
N41 P40 Sr2 133.5(2) . . ?
O6 P52 N53 110.1(2) . . ?
O6 P52 N50 110.2(2) . . ?
O6 P52 N58 113.3(3) . . ?
O6 P52 Sr2A 24.89(19) . . ?
N53 P52 Sr2A 109.68(19) . . ?
N50 P52 N53 109.3(3) . . ?
N50 P52 Sr2A 129.8(2) . . ?
N58 P52 N53 107.6(3) . . ?
N58 P52 N50 106.2(3) . . ?
N58 P52 Sr2A 90.8(3) . . ?
O1 P63 N62 109.0(3) . . ?
O1 P63 N66 110.9(3) . . ?
O1 P63 N64 119.9(3) . . ?
N62 P63 N64 101.1(3) . . ?
N66 P63 N62 113.1(3) . . ?
N66 P63 N64 102.6(3) . . ?
P26 O5 Sr2 175.2(3) . . ?
P26 O5 Sr2A 170.8(3) . . ?
C4 N1 Sr1 131.7(3) . . ?
C4 N1 B1 118.6(4) . . ?
C4 N1 Sr1A 132.2(3) . . ?
B1 N1 Sr1 109.7(3) . . ?
B1 N1 Sr1A 109.2(3) . . ?
C11 N4 Sr1 131.9(3) . . ?
C11 N4 B2 119.1(4) . . ?
C11 N4 Sr1A 127.1(3) . . ?
B2 N4 Sr1 108.4(3) . . ?
B2 N4 Sr1A 112.5(3) . . ?
P5 O3 Sr1 150.1(2) . . ?
P5 O3 Sr1A 152.6(3) . . ?
C10 N2 Sr2 127.8(3) . . ?
C10 N2 B1 119.4(4) . . ?
C10 N2 Sr2A 132.5(3) . . ?
B1 N2 Sr2 111.7(3) . . ?
B1 N2 Sr2A 107.4(3) . . ?
C17 N3 Sr2 131.9(3) . . ?
C17 N3 B2 119.2(4) . . ?
C17 N3 Sr2A 131.4(3) . . ?
B2 N3 Sr2 108.4(3) . . ?
B2 N3 Sr2A 109.2(3) . . ?
P16 O2 Sr1 171.8(3) . . ?
P16 O2 Sr1A 175.7(3) . . ?
P40 O4 Sr2 141.3(3) . . ?
P40 O4 Sr2A 138.8(3) . . ?
P52 O6 Sr2 145.7(3) . . ?
P52 O6 Sr2A 140.5(3) . . ?
N2 C10 C5 121.4(4) . . ?
N2 C10 C9 121.0(4) . . ?
C9 C10 C5 117.6(4) . . ?
C4 C5 C10 118.1(4) . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 C10 120.4(4) . . ?
C38 N39 P40 120.5(3) . . ?
C48 N39 P40 120.9(4) . . ?
C48 N39 C38 112.5(4) . . ?
N4 C11 C16 122.0(4) . . ?
N4 C11 C12 120.8(4) . . ?
C12 C11 C16 117.2(4) . . ?
P63 O1 Sr1 167.7(3) . . ?
P63 O1 Sr1A 173.0(3) . . ?
N1 C4 C5 122.6(4) . . ?
N1 C4 C3 121.0(4) . . ?
C3 C4 C5 116.4(4) . . ?
C17 C16 C11 117.8(4) . . ?
C17 C16 C15 121.4(4) . . ?
C15 C16 C11 120.8(4) . . ?
C13 C12 C11 120.8(5) . . ?
N3 C17 C16 122.1(4) . . ?
N3 C17 C18 121.8(4) . . ?
C18 C17 C16 116.1(4) . . ?
C44 N43 P40 123.1(4) . . ?
C44 N43 C45 118.9(5) . . ?
C45 N43 P40 117.8(5) . . ?
P52 N53 C2AA 120.1(6) . . ?
C54 N53 P52 123.9(4) . . ?
C54 N53 C55 117.7(6) . . ?
C54 N53 C2AA 97.7(7) . . ?
C55 N53 P52 118.1(5) . . ?
C8 C9 C10 121.2(4) . . ?
C1 C6 C5 118.8(4) . . ?
C1 C6 C7 122.4(4) . . ?
C7 C6 C5 118.8(4) . . ?
C57 N50 P52 127.6(6) . . ?
C57 N50 C51 110.3(7) . . ?
C51 N50 P52 122.0(6) . . ?
C9AA N50 P52 118.9(7) . . ?
C8AA N50 P52 122.1(8) . . ?
C8AA N50 C9AA 118.0(10) . . ?
C0BA N4AA P5 122.2(5) . . ?
C9BA N4AA P5 124.1(5) . . ?
C9BA N4AA C0BA 108.7(6) . . ?
C92 C15 C16 118.7(4) . . ?
C14 C15 C16 118.8(4) . . ?
C14 C15 C92 122.4(4) . . ?
C2 C3 C4 121.4(4) . . ?
C14 C13 C12 122.0(4) . . ?
C5BA N8 P5 118.3(5) . . ?
C6BA N8 P5 117.2(5) . . ?
C6BA N8 C5BA 114.9(6) . . ?
C46 N41 P40 121.9(4) . . ?
C42 N41 P40 121.9(5) . . ?
C42 N41 C46 112.0(5) . . ?
C1CA N17 P16 125.0(5) . . ?
C1CA N17 C24 116.5(6) . . ?
C24 N17 P16 117.5(4) . . ?
C61 N62 P63 121.9(5) . . ?
C61 N62 C71 116.8(5) . . ?
C71 N62 P63 117.7(5) . . ?
C67 N66 P63 127.3(5) . . ?
C68 N66 P63 117.5(5) . . ?
C68 N66 C67 114.4(6) . . ?
C2 C1 C6 120.0(4) . . ?
Sr1 B2 Sr2 146.9(2) . . ?
N4 B2 Sr2 164.5(3) . . ?
N4 B2 Sr1 46.6(2) . . ?
N4 B2 B1 119.0(4) . . ?
N4 B2 Sr1A 44.0(2) . . ?
N4 B2 Sr2A 163.6(3) . . ?
N3 B2 Sr2 47.3(2) . . ?
N3 B2 Sr1 165.8(3) . . ?
N3 B2 N4 119.5(4) . . ?
N3 B2 B1 121.5(4) . . ?
N3 B2 Sr1A 162.4(3) . . ?
N3 B2 Sr2A 45.3(2) . . ?
B1 B2 Sr2 74.7(2) . . ?
B1 B2 Sr1 72.6(2) . . ?
B1 B2 Sr1A 75.5(2) . . ?
B1 B2 Sr2A 76.4(3) . . ?
Sr2A B2 Sr1A 151.9(2) . . ?
C19 C92 C15 120.1(5) . . ?
C13 C14 C15 120.3(4) . . ?
C8 C7 C6 120.5(4) . . ?
C1 C2 C3 121.8(4) . . ?
Sr1 B1 Sr2 150.6(2) . . ?
N1 B1 Sr2 163.2(3) . . ?
N1 B1 Sr1 45.1(2) . . ?
N1 B1 B2 121.0(4) . . ?
N1 B1 Sr1A 46.8(2) . . ?
N1 B1 Sr2A 166.6(3) . . ?
N2 B1 Sr2 44.5(2) . . ?
N2 B1 Sr1 164.8(3) . . ?
N2 B1 N1 119.7(4) . . ?
N2 B1 B2 119.2(4) . . ?
N2 B1 Sr1A 166.1(3) . . ?
N2 B1 Sr2A 47.4(2) . . ?
B2 B1 Sr2 74.9(3) . . ?
B2 B1 Sr1 76.0(2) . . ?
B2 B1 Sr1A 74.4(2) . . ?
B2 B1 Sr2A 71.9(3) . . ?
Sr2A B1 Sr1A 146.3(2) . . ?
C7 C8 C9 121.4(5) . . ?
C19 C18 C17 121.4(5) . . ?
C7BA N6 P5 116.7(5) . . ?
C3BA N6 P5 125.4(6) . . ?
C3BA N6 C7BA 114.6(6) . . ?
C20 N19 P16 127.2(5) . . ?
C20 N19 C21 114.7(5) . . ?
C21 N19 P16 117.8(5) . . ?
C60 N58 P52 124.8(8) . . ?
C60 N58 C59 116.7(9) . . ?
C59 N58 P52 115.2(6) . . ?
C1AA N58 P52 123.1(6) . . ?
C4BA N58 P52 126.1(7) . . ?
C4BA N58 C1AA 110.3(8) . . ?
C92 C19 C18 122.2(5) . . ?
C69 N64 P63 123.5(5) . . ?
C69 N64 C65 110.3(6) . . ?
C65 N64 P63 119.3(5) . . ?
C22 N15 P16 120.2(7) . . ?
C0CA N15 P16 119.7(6) . . ?
C0CA N15 C22 117.3(7) . . ?
C2BA N25 P26 119.5(7) . . ?
C5AA N25 P26 121.9(10) . . ?
C5AA N25 C2BA 115.0(11) . . ?
C34 N33 P26 128.7(10) . . ?
C34 N33 C7AA 110.9(11) . . ?
C7AA N33 P26 119.2(9) . . ?
C1BA N2AA P26 123.1(7) . . ?
C0AA N2AA P26 121.3(7) . . ?
C0AA N2AA C1BA 111.5(8) . . ?
C3AA N3AA P26 120.3(9) . . ?
C4AA N3AA P26 120.8(7) . . ?
C4AA N3AA C3AA 117.8(11) . . ?
C1BA N0AA P26 111.8(7) . . ?
C6AA N0AA P26 121.9(10) . . ?
C6AA N0AA C1BA 126.0(10) . . ?
C35 N1AA P26 119.1(7) . . ?
C8BA N1AA P26 124.9(7) . . ?
C8BA N1AA C35 112.3(9) . . ?
N1 Sr1A P5 104.93(17) . . ?
N1 Sr1A B2 54.09(15) . . ?
N1 Sr1A B1 23.98(12) . . ?
N4 Sr1A P5 84.86(17) . . ?
N4 Sr1A N1 77.32(19) . . ?
N4 Sr1A B2 23.54(13) . . ?
N4 Sr1A B1 53.57(15) . . ?
O3 Sr1A P5 10.48(10) . . ?
O3 Sr1A N1 113.9(2) . . ?
O3 Sr1A N4 92.2(2) . . ?
O3 Sr1A O2 83.1(2) . . ?
O3 Sr1A O1 136.1(3) . . ?
O3 Sr1A B2 98.2(2) . . ?
O3 Sr1A B1 107.7(2) . . ?
O2 Sr1A P5 90.77(18) . . ?
O2 Sr1A N1 106.5(2) . . ?
O2 Sr1A N4 174.9(3) . . ?
O2 Sr1A O1 84.0(2) . . ?
O2 Sr1A B2 159.4(2) . . ?
O2 Sr1A B1 130.0(2) . . ?
O1 Sr1A P5 144.8(2) . . ?
O1 Sr1A N1 110.0(3) . . ?
O1 Sr1A N4 98.0(2) . . ?
O1 Sr1A B2 108.0(2) . . ?
O1 Sr1A B1 112.7(2) . . ?
B2 Sr1A P5 88.49(15) . . ?
B2 Sr1A B1 30.16(13) . . ?
B1 Sr1A P5 97.25(15) . . ?
O5 Sr2A P52 87.49(19) . . ?
O5 Sr2A O4 80.0(2) . . ?
O5 Sr2A B2 133.8(3) . . ?
O5 Sr2A B1 164.3(3) . . ?
N2 Sr2A P52 94.3(2) . . ?
N2 Sr2A O5 167.5(4) . . ?
N2 Sr2A O4 90.2(2) . . ?
N2 Sr2A B2 56.86(18) . . ?
N2 Sr2A B1 25.21(14) . . ?
N3 Sr2A P52 108.0(2) . . ?
N3 Sr2A O5 109.0(3) . . ?
N3 Sr2A N2 82.2(2) . . ?
N3 Sr2A O4 115.8(3) . . ?
N3 Sr2A O6 122.6(3) . . ?
N3 Sr2A B2 25.53(14) . . ?
N3 Sr2A B1 57.12(19) . . ?
O4 Sr2A P52 136.1(3) . . ?
O4 Sr2A B2 109.1(2) . . ?
O4 Sr2A B1 98.9(2) . . ?
O6 Sr2A P52 14.65(12) . . ?
O6 Sr2A O5 83.3(2) . . ?
O6 Sr2A N2 95.3(3) . . ?
O6 Sr2A O4 121.5(3) . . ?
O6 Sr2A B2 122.3(3) . . ?
O6 Sr2A B1 110.0(3) . . ?
B2 Sr2A P52 109.8(2) . . ?
B2 Sr2A B1 31.67(14) . . ?
B1 Sr2A P52 103.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr2 P40 N39 C38 57.7(4) . . . . ?
Sr2 P40 N39 C48 -92.6(4) . . . . ?
Sr2 P40 N43 C44 -153.0(5) . . . . ?
Sr2 P40 N43 C45 22.8(6) . . . . ?
Sr2 P40 N41 C46 175.2(4) . . . . ?
Sr2 P40 N41 C42 -29.7(7) . . . . ?
Sr2 N2 C10 C5 -167.7(3) . . . . ?
Sr2 N2 C10 C9 10.8(6) . . . . ?
Sr2 N2 B1 Sr1 174.3(11) . . . . ?
Sr2 N2 B1 N1 172.5(3) . . . . ?
Sr2 N2 B1 B2 -6.4(5) . . . . ?
Sr2 N3 C17 C16 172.7(3) . . . . ?
Sr2 N3 C17 C18 -7.9(7) . . . . ?
Sr2 N3 B2 Sr1 179.6(12) . . . . ?
Sr2 N3 B2 N4 -170.0(3) . . . . ?
Sr2 N3 B2 B1 9.1(5) . . . . ?
Sr2 B2 B1 Sr1 -175.54(18) . . . . ?
Sr2 B2 B1 N1 -174.2(4) . . . . ?
Sr2 B2 B1 N2 4.7(4) . . . . ?
Sr1 N1 C4 C5 176.5(3) . . . . ?
Sr1 N1 C4 C3 -2.6(6) . . . . ?
Sr1 N1 B1 Sr2 -162.1(10) . . . . ?
Sr1 N1 B1 N2 179.3(3) . . . . ?
Sr1 N1 B1 B2 -1.8(5) . . . . ?
Sr1 N4 C11 C16 170.9(3) . . . . ?
Sr1 N4 C11 C12 -8.3(6) . . . . ?
Sr1 N4 B2 Sr2 154.9(11) . . . . ?
Sr1 N4 B2 N3 -176.5(3) . . . . ?
Sr1 N4 B2 B1 4.5(5) . . . . ?
Sr1 B2 B1 Sr2 175.54(18) . . . . ?
Sr1 B2 B1 N1 1.3(4) . . . . ?
Sr1 B2 B1 N2 -179.8(4) . . . . ?
O5 P26 N25 C2BA -76.1(9) . . . . ?
O5 P26 N25 C5AA 81.3(11) . . . . ?
O5 P26 N33 C34 -124.3(15) . . . . ?
O5 P26 N33 C7AA 41.6(14) . . . . ?
O5 P26 N2AA C1BA 168.4(9) . . . . ?
O5 P26 N2AA C0AA 13.3(13) . . . . ?
O5 P26 N3AA C3AA -143.0(10) . . . . ?
O5 P26 N3AA C4AA 49.1(9) . . . . ?
O5 P26 N0AA C1BA -147.0(6) . . . . ?
O5 P26 N0AA C6AA 39.2(11) . . . . ?
O5 P26 N1AA C35 -22.5(11) . . . . ?
O5 P26 N1AA C8BA -179.2(10) . . . . ?
N1 C4 C3 C2 177.4(4) . . . . ?
N4 C11 C16 C17 3.4(6) . . . . ?
N4 C11 C16 C15 -178.1(4) . . . . ?
N4 C11 C12 C13 176.7(4) . . . . ?
N4 B2 B1 Sr2 172.1(4) . . . . ?
N4 B2 B1 Sr1 -3.4(4) . . . . ?
N4 B2 B1 N1 -2.1(7) . . . . ?
N4 B2 B1 N2 176.8(4) . . . . ?
N4 B2 B1 Sr1A -6.2(4) . . . . ?
N4 B2 B1 Sr2A 174.2(4) . . . . ?
O3 P5 N4AA C0BA 179.7(5) . . . . ?
O3 P5 N4AA C9BA 27.7(8) . . . . ?
O3 P5 N8 C5BA 65.7(5) . . . . ?
O3 P5 N8 C6BA -78.9(5) . . . . ?
O3 P5 N6 C7BA 33.4(6) . . . . ?
O3 P5 N6 C3BA -168.2(5) . . . . ?
N2 C10 C5 C4 -2.9(6) . . . . ?
N2 C10 C5 C6 176.9(4) . . . . ?
N2 C10 C9 C8 -175.4(5) . . . . ?
N3 C17 C18 C19 -177.3(5) . . . . ?
N3 B2 B1 Sr2 -6.9(4) . . . . ?
N3 B2 B1 Sr1 177.6(4) . . . . ?
N3 B2 B1 N1 178.9(4) . . . . ?
N3 B2 B1 N2 -2.2(7) . . . . ?
N3 B2 B1 Sr1A 174.8(4) . . . . ?
N3 B2 B1 Sr2A -4.9(4) . . . . ?
O2 P16 N17 C1CA 148.7(5) . . . . ?
O2 P16 N17 C24 -43.2(6) . . . . ?
O2 P16 N19 C20 126.7(6) . . . . ?
O2 P16 N19 C21 -45.5(7) . . . . ?
O2 P16 N15 C22 154.1(6) . . . . ?
O2 P16 N15 C0CA -45.4(7) . . . . ?
O4 P40 N39 C38 79.1(4) . . . . ?
O4 P40 N39 C48 -71.2(5) . . . . ?
O4 P40 N43 C44 -174.1(5) . . . . ?
O4 P40 N43 C45 1.7(7) . . . . ?
O4 P40 N41 C46 177.4(5) . . . . ?
O4 P40 N41 C42 -27.5(7) . . . . ?
O6 P52 N53 C54 -22.0(6) . . . . ?
O6 P52 N53 C55 152.2(6) . . . . ?
O6 P52 N53 C2AA -147.2(7) . . . . ?
O6 P52 N50 C57 -37.8(8) . . . . ?
O6 P52 N50 C51 145.4(6) . . . . ?
O6 P52 N50 C9AA -148.7(7) . . . . ?
O6 P52 N50 C8AA 19.9(10) . . . . ?
O6 P52 N58 C60 120.6(11) . . . . ?
O6 P52 N58 C59 -37.9(7) . . . . ?
O6 P52 N58 C1AA -125.6(7) . . . . ?
O6 P52 N58 C4BA 62.6(10) . . . . ?
C10 N2 B1 Sr2 -169.0(5) . . . . ?
C10 N2 B1 Sr1 5.3(15) . . . . ?
C10 N2 B1 N1 3.4(6) . . . . ?
C10 N2 B1 B2 -175.4(4) . . . . ?
C10 N2 B1 Sr1A 16.8(16) . . . . ?
C10 N2 B1 Sr2A -172.0(5) . . . . ?
C10 C5 C4 N1 4.0(6) . . . . ?
C10 C5 C4 C3 -176.9(4) . . . . ?
C10 C5 C6 C1 177.3(4) . . . . ?
C10 C5 C6 C7 -0.7(7) . . . . ?
C10 C9 C8 C7 -2.4(9) . . . . ?
C5 C10 C9 C8 3.2(7) . . . . ?
C5 C4 C3 C2 -1.7(7) . . . . ?
C5 C6 C1 C2 0.7(7) . . . . ?
C5 C6 C7 C8 1.7(7) . . . . ?
N39 P40 O4 Sr2 -59.2(5) . . . . ?
N39 P40 O4 Sr2A -62.2(5) . . . . ?
N39 P40 N43 C44 -45.5(5) . . . . ?
N39 P40 N43 C45 130.3(6) . . . . ?
N39 P40 N41 C46 50.2(6) . . . . ?
N39 P40 N41 C42 -154.7(6) . . . . ?
C11 N4 B2 Sr2 -33.1(14) . . . . ?
C11 N4 B2 Sr1 172.0(5) . . . . ?
C11 N4 B2 N3 -4.5(6) . . . . ?
C11 N4 B2 B1 176.5(4) . . . . ?
C11 N4 B2 Sr1A 167.8(5) . . . . ?
C11 N4 B2 Sr2A -24.0(14) . . . . ?
C11 C16 C17 N3 -4.6(7) . . . . ?
C11 C16 C17 C18 176.0(4) . . . . ?
C11 C16 C15 C92 -176.7(4) . . . . ?
C11 C16 C15 C14 1.3(6) . . . . ?
C11 C12 C13 C14 1.5(8) . . . . ?
O1 P63 N62 C61 -177.6(6) . . . . ?
O1 P63 N62 C71 24.6(6) . . . . ?
O1 P63 N66 C67 -171.3(6) . . . . ?
O1 P63 N66 C68 19.8(8) . . . . ?
O1 P63 N64 C69 76.4(6) . . . . ?
O1 P63 N64 C65 -71.5(7) . . . . ?
C4 N1 B1 Sr2 16.1(13) . . . . ?
C4 N1 B1 Sr1 178.3(5) . . . . ?
C4 N1 B1 N2 -2.4(6) . . . . ?
C4 N1 B1 B2 176.4(4) . . . . ?
C4 N1 B1 Sr1A -178.1(5) . . . . ?
C4 N1 B1 Sr2A 12.1(17) . . . . ?
C4 C5 C6 C1 -2.9(7) . . . . ?
C4 C5 C6 C7 179.1(4) . . . . ?
C4 C3 C2 C1 -0.4(8) . . . . ?
C16 C11 C12 C13 -2.4(7) . . . . ?
C16 C17 C18 C19 2.1(8) . . . . ?
C16 C15 C92 C19 -0.4(7) . . . . ?
C16 C15 C14 C13 -2.3(7) . . . . ?
C12 C11 C16 C17 -177.4(4) . . . . ?
C12 C11 C16 C15 1.0(6) . . . . ?
C12 C13 C14 C15 0.9(8) . . . . ?
C17 N3 B2 Sr2 173.3(5) . . . . ?
C17 N3 B2 Sr1 -7.2(16) . . . . ?
C17 N3 B2 N4 3.3(6) . . . . ?
C17 N3 B2 B1 -177.7(4) . . . . ?
C17 N3 B2 Sr1A -14.7(13) . . . . ?
C17 N3 B2 Sr2A 175.7(5) . . . . ?
C17 C16 C15 C92 1.7(7) . . . . ?
C17 C16 C15 C14 179.7(4) . . . . ?
C17 C18 C19 C92 -1.0(9) . . . . ?
N43 P40 O4 Sr2 61.0(4) . . . . ?
N43 P40 O4 Sr2A 58.0(4) . . . . ?
N43 P40 N39 C38 -43.4(4) . . . . ?
N43 P40 N39 C48 166.2(4) . . . . ?
N43 P40 N41 C46 -61.3(6) . . . . ?
N43 P40 N41 C42 93.8(6) . . . . ?
N53 P52 O6 Sr2 93.2(5) . . . . ?
N53 P52 O6 Sr2A 93.6(4) . . . . ?
N53 P52 N50 C57 83.4(7) . . . . ?
N53 P52 N50 C51 -93.4(6) . . . . ?
N53 P52 N50 C9AA -27.6(8) . . . . ?
N53 P52 N50 C8AA 141.1(10) . . . . ?
N53 P52 N58 C60 -1.4(11) . . . . ?
N53 P52 N58 C59 -159.9(7) . . . . ?
N53 P52 N58 C1AA 112.4(7) . . . . ?
N53 P52 N58 C4BA -59.3(10) . . . . ?
C9 C10 C5 C4 178.5(4) . . . . ?
C9 C10 C5 C6 -1.7(6) . . . . ?
C6 C5 C4 N1 -175.8(4) . . . . ?
C6 C5 C4 C3 3.3(6) . . . . ?
C6 C1 C2 C3 0.9(8) . . . . ?
C6 C7 C8 C9 -0.2(8) . . . . ?
N50 P52 O6 Sr2 -146.2(4) . . . . ?
N50 P52 O6 Sr2A -145.8(4) . . . . ?
N50 P52 N53 C54 -143.1(6) . . . . ?
N50 P52 N53 C55 31.0(7) . . . . ?
N50 P52 N53 C2AA 91.6(8) . . . . ?
N50 P52 N58 C60 -118.4(11) . . . . ?
N50 P52 N58 C59 83.2(7) . . . . ?
N50 P52 N58 C1AA -4.6(8) . . . . ?
N50 P52 N58 C4BA -176.3(10) . . . . ?
N4AA P5 O3 Sr1 -45.7(5) . . . . ?
N4AA P5 O3 Sr1A -48.6(6) . . . . ?
N4AA P5 N8 C5BA -171.0(5) . . . . ?
N4AA P5 N8 C6BA 44.4(5) . . . . ?
N4AA P5 N6 C7BA -86.0(5) . . . . ?
N4AA P5 N6 C3BA 72.4(6) . . . . ?
C15 C16 C17 N3 176.9(4) . . . . ?
C15 C16 C17 C18 -2.5(7) . . . . ?
C15 C92 C19 C18 0.1(9) . . . . ?
N8 P5 O3 Sr1 76.7(5) . . . . ?
N8 P5 O3 Sr1A 73.8(6) . . . . ?
N8 P5 N4AA C0BA 50.8(6) . . . . ?
N8 P5 N4AA C9BA -101.1(8) . . . . ?
N8 P5 N6 C7BA 159.7(5) . . . . ?
N8 P5 N6 C3BA -42.0(6) . . . . ?
N41 P40 O4 Sr2 -176.2(4) . . . . ?
N41 P40 O4 Sr2A -179.2(4) . . . . ?
N41 P40 N39 C38 -160.3(4) . . . . ?
N41 P40 N39 C48 49.4(4) . . . . ?
N41 P40 N43 C44 64.6(6) . . . . ?
N41 P40 N43 C45 -119.6(6) . . . . ?
N17 P16 N19 C20 4.9(8) . . . . ?
N17 P16 N19 C21 -167.3(6) . . . . ?
N17 P16 N15 C22 -83.6(6) . . . . ?
N17 P16 N15 C0CA 76.8(7) . . . . ?
N62 P63 O1 Sr1 -78.7(15) . . . . ?
N62 P63 N66 C67 66.0(7) . . . . ?
N62 P63 N66 C68 -103.0(8) . . . . ?
N62 P63 N64 C69 -164.0(5) . . . . ?
N62 P63 N64 C65 48.1(7) . . . . ?
N66 P63 O1 Sr1 156.2(14) . . . . ?
N66 P63 N62 C61 -53.8(7) . . . . ?
N66 P63 N62 C71 148.4(5) . . . . ?
N66 P63 N64 C69 -47.0(6) . . . . ?
N66 P63 N64 C65 165.1(6) . . . . ?
C1 C6 C7 C8 -176.2(5) . . . . ?
B2 N4 C11 C16 1.1(6) . . . . ?
B2 N4 C11 C12 -178.1(4) . . . . ?
B2 N3 C17 C16 1.3(7) . . . . ?
B2 N3 C17 C18 -179.4(5) . . . . ?
C92 C15 C14 C13 175.7(5) . . . . ?
C14 C15 C92 C19 -178.4(5) . . . . ?
C7 C6 C1 C2 178.6(5) . . . . ?
B1 N1 C4 C5 -1.3(6) . . . . ?
B1 N1 C4 C3 179.6(4) . . . . ?
B1 N2 C10 C5 -0.7(6) . . . . ?
B1 N2 C10 C9 177.8(4) . . . . ?
N6 P5 O3 Sr1 -166.2(4) . . . . ?
N6 P5 O3 Sr1A -169.1(5) . . . . ?
N6 P5 N4AA C0BA -61.2(6) . . . . ?
N6 P5 N4AA C9BA 146.8(7) . . . . ?
N6 P5 N8 C5BA -54.0(5) . . . . ?
N6 P5 N8 C6BA 161.4(5) . . . . ?
N19 P16 N17 C1CA -89.4(6) . . . . ?
N19 P16 N17 C24 78.7(6) . . . . ?
N19 P16 N15 C22 33.6(7) . . . . ?
N19 P16 N15 C0CA -165.9(6) . . . . ?
N58 P52 O6 Sr2 -27.4(5) . . . . ?
N58 P52 O6 Sr2A -27.0(5) . . . . ?
N58 P52 N53 C54 102.0(6) . . . . ?
N58 P52 N53 C55 -83.9(7) . . . . ?
N58 P52 N53 C2AA -23.3(8) . . . . ?
N58 P52 N50 C57 -160.8(7) . . . . ?
N58 P52 N50 C51 22.4(7) . . . . ?
N58 P52 N50 C9AA 88.2(8) . . . . ?
N58 P52 N50 C8AA -103.2(10) . . . . ?
N64 P63 O1 Sr1 36.9(16) . . . . ?
N64 P63 N62 C61 55.2(6) . . . . ?
N64 P63 N62 C71 -102.6(6) . . . . ?
N64 P63 N66 C67 -42.1(7) . . . . ?
N64 P63 N66 C68 149.0(8) . . . . ?
N15 P16 N17 C1CA 25.7(6) . . . . ?
N15 P16 N17 C24 -166.2(6) . . . . ?
N15 P16 N19 C20 -112.1(7) . . . . ?
N15 P16 N19 C21 75.8(7) . . . . ?
N25 P26 N2AA C1BA -57.9(12) . . . . ?
N25 P26 N2AA C0AA 147.0(11) . . . . ?
N25 P26 N1AA C35 -152.0(9) . . . . ?
N25 P26 N1AA C8BA 51.3(12) . . . . ?
N33 P26 N3AA C3AA -23.7(12) . . . . ?
N33 P26 N3AA C4AA 168.3(9) . . . . ?
N33 P26 N0AA C1BA 87.9(9) . . . . ?
N33 P26 N0AA C6AA -85.8(12) . . . . ?
N2AA P26 N25 C2BA 158.1(8) . . . . ?
N2AA P26 N25 C5AA -44.6(11) . . . . ?
N2AA P26 N1AA C35 100.9(10) . . . . ?
N2AA P26 N1AA C8BA -55.8(12) . . . . ?
N3AA P26 N33 C34 119.6(16) . . . . ?
N3AA P26 N33 C7AA -74.6(14) . . . . ?
N3AA P26 N0AA C1BA -30.7(8) . . . . ?
N3AA P26 N0AA C6AA 155.5(10) . . . . ?
N0AA P26 N33 C34 1.0(18) . . . . ?
N0AA P26 N33 C7AA 166.8(12) . . . . ?
N0AA P26 N3AA C3AA 97.4(11) . . . . ?
N0AA P26 N3AA C4AA -70.5(10) . . . . ?
N1AA P26 N25 C2BA 43.9(9) . . . . ?
N1AA P26 N25 C5AA -158.7(11) . . . . ?
N1AA P26 N2AA C1BA 45.2(12) . . . . ?
N1AA P26 N2AA C0AA -109.9(11) . . . . ?
Sr1A P5 N4AA C0BA 167.0(5) . . . . ?
Sr1A P5 N4AA C9BA 15.0(7) . . . . ?
Sr1A P5 N8 C5BA 83.3(5) . . . . ?
Sr1A P5 N8 C6BA -61.3(5) . . . . ?
Sr1A P5 N6 C7BA 29.6(6) . . . . ?
Sr1A P5 N6 C3BA -172.0(5) . . . . ?
Sr1A N1 C4 C5 -178.9(3) . . . . ?
Sr1A N1 C4 C3 2.0(6) . . . . ?
Sr1A N1 B1 N2 175.7(3) . . . . ?
Sr1A N1 B1 B2 -5.5(5) . . . . ?
Sr1A N1 B1 Sr2A -169.8(13) . . . . ?
Sr1A N4 C11 C16 166.9(3) . . . . ?
Sr1A N4 C11 C12 -12.2(6) . . . . ?
Sr1A N4 B2 N3 -172.3(3) . . . . ?
Sr1A N4 B2 B1 8.7(5) . . . . ?
Sr1A N4 B2 Sr2A 168.2(11) . . . . ?
Sr1A B2 B1 N1 4.2(4) . . . . ?
Sr1A B2 B1 N2 -177.0(4) . . . . ?
Sr1A B2 B1 Sr2A -179.6(2) . . . . ?
Sr2A P52 N53 C54 4.5(6) . . . . ?
Sr2A P52 N53 C2AA -120.7(7) . . . . ?
Sr2A P52 N50 C9AA -166.6(7) . . . . ?
Sr2A P52 N50 C8AA 2.0(11) . . . . ?
Sr2A P52 N58 C1AA -136.7(7) . . . . ?
Sr2A P52 N58 C4BA 51.6(10) . . . . ?
Sr2A N2 C10 C5 -170.4(4) . . . . ?
Sr2A N2 C10 C9 8.2(7) . . . . ?
Sr2A N2 B1 N1 175.5(4) . . . . ?
Sr2A N2 B1 B2 -3.4(5) . . . . ?
Sr2A N2 B1 Sr1A -171.2(13) . . . . ?
Sr2A N3 C17 C16 175.9(4) . . . . ?
Sr2A N3 C17 C18 -4.8(7) . . . . ?
Sr2A N3 B2 N4 -172.4(4) . . . . ?
Sr2A N3 B2 B1 6.7(5) . . . . ?
Sr2A N3 B2 Sr1A 169.6(10) . . . . ?
Sr2A B2 B1 N1 -176.2(4) . . . . ?
Sr2A B2 B1 N2 2.6(4) . . . . ?
Sr2A B2 B1 Sr1A 179.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.262
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# 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_3a-HMPA
_database_code_depnum_ccdc_archive 'CCDC 1910586'
loop_
_audit_author_name
_audit_author_address
'nan Li'
;peking university
China
;
_audit_update_record             
;
2019-04-28 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H68 B2 Ca N13 O3 P3, C6 H18 N3 O P'
_chemical_formula_sum            'C44 H86 B2 Ca N16 O4 P4'
_chemical_formula_weight         1088.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H B N Ca O'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   22.1723(9)
_cell_length_b                   14.0207(5)
_cell_length_c                   20.0498(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.430(4)
_cell_angle_gamma                90
_cell_volume                     5978.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16833
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.0260
_cell_measurement_theta_min      3.7980
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66463
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.477
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -13.00   0.50   14.00    --   -5.70   0.00  90.00  164
  2  ω    -33.00   7.00   0.50   14.00    --   -5.70 -82.00-120.00   80
  3  ω    -33.00  23.00   0.50   14.00    --   -5.70 -82.00  60.00  112
  4  ω     29.00  80.00   0.50   14.00    --   -5.70   0.00  90.00  102
  5  ω      5.00  30.00   0.50   14.00    --   -5.70 -77.00-180.00   50
  6  ω    -18.00   8.00   0.50   14.00    --    6.00 -82.00-180.00   52
  7  ω    -46.00  27.00   0.50   14.00    --    6.00 -77.00 120.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0090946000
_diffrn_orient_matrix_UB_12      0.0476946000
_diffrn_orient_matrix_UB_13      -0.0037637000
_diffrn_orient_matrix_UB_21      0.0294437000
_diffrn_orient_matrix_UB_22      -0.0085224000
_diffrn_orient_matrix_UB_23      0.0247712000
_diffrn_orient_matrix_UB_31      0.0127921000
_diffrn_orient_matrix_UB_32      -0.0144391000
_diffrn_orient_matrix_UB_33      -0.0270929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10683
_reflns_number_total             13570
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13570
_refine_ls_number_restraints     606
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²+11.2799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2216
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C11 \\sim C4 \\sim C5 \\sim C17 \\sim C16 \\sim C6 \\sim C12 \\sim C15 \\sim C1
\\sim C20 \\sim C14 \\sim C13 \\sim C18 \\sim C3 \\sim C10 \\sim C19 \\sim C2
\\sim C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C9 \\sim C01C
\\sim C7 \\sim C01E \\sim C01F \\sim C8 \\sim C01I \\sim C01J \\sim C01K \\sim
C01L \\sim C01O \\sim C01P \\sim C01S \\sim C01T \\sim C5BA \\sim C22 \\sim
C1BA \\sim C2BA \\sim C3BA \\sim C0AA \\sim C4BA \\sim C6BA \\sim C1AA \\sim
C3AA \\sim C2AA \\sim C4AA \\sim C7BA \\sim C8AA \\sim C5AA \\sim C9AA \\sim
C0BA \\sim C6AA \\sim C7AA \\sim N3 \\sim N1 \\sim N4 \\sim N2 \\sim N11 \\sim
N8 \\sim N00M \\sim N00N \\sim N10 \\sim N012 \\sim N9 \\sim N014 \\sim N01H
\\sim N5A \\sim N5AA \\sim N3AA \\sim N5B \\sim N6 \\sim N7 \\sim N12 \\sim N13
\\sim N2AA: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Hd)=Sof(He)=Sof(Hf)=Sof(C22)=Sof(H22a)=Sof(H22b)=Sof(H22c)=Sof(N5AA)=
 Sof(N3AA)=Sof(N5B)=Sof(C1BA)=Sof(H1Ba)=Sof(H1Bb)=Sof(H1Bc)=Sof(C4BA)=Sof(H4Ba)=
 Sof(H4Bb)=Sof(H4Bc)=Sof(C1AA)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=Sof(C3AA)=
 Sof(H3Aa)=Sof(H3Ab)=Sof(H3Ac)=Sof(C2AA)=Sof(H2Aa)=Sof(H2Ab)=Sof(H2Ac)=
 Sof(C8AA)=Sof(H8Aa)=Sof(H8Ab)=Sof(H8Ac)=Sof(C5AA)=Sof(H5Aa)=Sof(H5Ab)=
 Sof(H5Ac)=Sof(N12)=Sof(C9AA)=Sof(H9Aa)=Sof(H9Ab)=Sof(H9Ac)=Sof(N13)=Sof(C0BA)=
 Sof(H0Ba)=Sof(H0Bb)=Sof(H0Bc)=Sof(N2AA)=Sof(C7AA)=Sof(H7Ab)=Sof(H7Ac)=
 Sof(H7Ad)=1-FVAR(1)
 Sof(N012)=Sof(N014)=Sof(H7aa)=Sof(Hb)=Sof(Hc)=Sof(C01F)=Sof(H01m)=Sof(H01n)=
 Sof(H01o)=Sof(N01H)=Sof(C01L)=Sof(H1ca)=Sof(Hm)=Sof(Hn)=Sof(C01S)=Sof(H01y)=
 Sof(Ho)=Sof(Hp)=Sof(C5BA)=Sof(H5Ba)=Sof(H5Bb)=Sof(H5Bc)=Sof(N5A)=Sof(N6)=
 Sof(N7)=Sof(C2BA)=Sof(H2Ba)=Sof(H2Bb)=Sof(H2Bc)=Sof(C3BA)=Sof(H3Ba)=Sof(H3Bb)=
 Sof(H3Bc)=Sof(C0AA)=Sof(H0Aa)=Sof(H0Ab)=Sof(H0Ac)=Sof(C6BA)=Sof(H6Ba)=
 Sof(H6Bb)=Sof(H6Bc)=Sof(C4AA)=Sof(H4Aa)=Sof(H4Ab)=Sof(H4Ac)=Sof(C7BA)=
 Sof(H7Ba)=Sof(H7Bb)=Sof(H7Bc)=Sof(C6AA)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C12(H12), C1(H1a), C20(H20), C14(H14), C13(H13), C18(H18),
 C3(H3), C19(H19), C2(H2), C9(H9), C7(H7), C8(H8)
4.b Idealised Me refined as rotating group:
 C015(H01a,H01b,H01c), C016(H01,H,Ha), C017(H01d,H01e,H01f), C018(H7aa,Hb,Hc),
 C018(Hd,He,Hf), C019(H01g,H01h,H01i), C01C(H01j,H01k,H01l), C01E(H8ba,Hg,Hh),
 C01F(H01m,H01n,H01o), C01I(H9ba,Hi,Hj), C01J(H01p,H01q,H01r), C01K(H0ca,Hk,Hl),
  C01L(H1ca,Hm,Hn), C01O(H01s,H01t,H01u), C01P(H01v,H01w,H01x), C01S(H01y,Ho,
 Hp), C01T(H01z,Hq,Hr), C5BA(H5Ba,H5Bb,H5Bc), C22(H22a,H22b,H22c), C1BA(H1Ba,
 H1Bb,H1Bc), C2BA(H2Ba,H2Bb,H2Bc), C3BA(H3Ba,H3Bb,H3Bc), C0AA(H0Aa,H0Ab,H0Ac),
 C4BA(H4Ba,H4Bb,H4Bc), C6BA(H6Ba,H6Bb,H6Bc), C1AA(H1Aa,H1Ab,H1Ac), C3AA(H3Aa,
 H3Ab,H3Ac), C2AA(H2Aa,H2Ab,H2Ac), C4AA(H4Aa,H4Ab,H4Ac), C7BA(H7Ba,H7Bb,H7Bc),
 C8AA(H8Aa,H8Ab,H8Ac), C5AA(H5Aa,H5Ab,H5Ac), C9AA(H9Aa,H9Ab,H9Ac), C0BA(H0Ba,
 H0Bb,H0Bc), C6AA(H6Aa,H6Ab,H6Ac), C7AA(H7Ab,H7Ac,H7Ad)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.21749(3) 0.71468(4) 0.47986(3) 0.03197(16) Uani 1 1 d . . . . .
P002 P 0.24104(4) 0.95057(6) 0.57463(4) 0.0376(2) Uani 1 1 d . . . . .
P003 P 0.24274(4) 0.58700(6) 0.64499(5) 0.0474(2) Uani 1 1 d . . . . .
P004 P 0.40663(6) 0.32925(6) 0.35708(5) 0.0512(3) Uani 1 1 d . . . . .
O2 O 0.23280(11) 0.86673(15) 0.52885(12) 0.0413(5) Uani 1 1 d . . . . .
O3 O 0.21946(11) 0.65577(16) 0.58743(12) 0.0435(5) Uani 1 1 d . . . . .
O4 O 0.36331(12) 0.39681(16) 0.31012(12) 0.0453(6) Uani 1 1 d . . . . .
O1 O 0.11651(11) 0.76933(18) 0.43042(13) 0.0489(6) Uani 1 1 d . . . . .
N3 N 0.30556(12) 0.71095(17) 0.43216(13) 0.0345(5) Uani 1 1 d . U . . .
N1 N 0.24649(13) 0.44704(17) 0.36449(13) 0.0362(6) Uani 1 1 d . U . . .
H1 H 0.277071 0.433491 0.347632 0.043 Uiso 1 1 calc R . . . .
N4 N 0.35384(12) 0.59783(18) 0.36788(13) 0.0355(5) Uani 1 1 d . U . . .
H4 H 0.352466 0.543697 0.347340 0.043 Uiso 1 1 calc R . . . .
N2 N 0.19544(13) 0.5613(2) 0.42412(17) 0.0465(7) Uani 1 1 d . U . . .
N11 N 0.29554(15) 0.6338(2) 0.70953(15) 0.0467(7) Uani 1 1 d . U . . .
C11 C 0.40311(15) 0.6586(2) 0.36943(15) 0.0360(6) Uani 1 1 d . U . . .
C4 C 0.20059(16) 0.3795(2) 0.36041(15) 0.0356(6) Uani 1 1 d . U . . .
C5 C 0.15070(15) 0.4022(2) 0.38882(16) 0.0370(7) Uani 1 1 d . U . . .
N8 N 0.20101(16) 0.9373(3) 0.63088(16) 0.0544(8) Uani 1 1 d . U . . .
C17 C 0.35459(15) 0.7728(2) 0.43322(16) 0.0359(6) Uani 1 1 d . U . . .
C16 C 0.40412(14) 0.7484(2) 0.40303(15) 0.0347(6) Uani 1 1 d . U . . .
C6 C 0.10213(17) 0.3338(3) 0.38580(19) 0.0477(8) Uani 1 1 d . U . . .
N00M N 0.48030(19) 0.3566(3) 0.36467(18) 0.0656(10) Uani 1 1 d . U . . .
N00N N 0.4063(2) 0.3259(3) 0.43867(17) 0.0741(11) Uani 1 1 d . U . . .
C12 C 0.45012(17) 0.6348(3) 0.33886(18) 0.0474(8) Uani 1 1 d . U . . .
H12 H 0.449472 0.575954 0.317270 0.057 Uiso 1 1 calc R . . . .
C15 C 0.45464(16) 0.8134(3) 0.40571(17) 0.0424(7) Uani 1 1 d . U . . .
C1 C 0.10608(19) 0.2435(2) 0.35561(19) 0.0495(8) Uani 1 1 d . U . . .
H1A H 0.075736 0.197335 0.354670 0.059 Uiso 1 1 calc R . . . .
C20 C 0.45525(18) 0.9024(3) 0.4389(2) 0.0510(9) Uani 1 1 d . U . . .
H20 H 0.487844 0.945309 0.441524 0.061 Uiso 1 1 calc R . . . .
C14 C 0.50127(18) 0.7860(3) 0.3731(2) 0.0527(9) Uani 1 1 d . U . . .
H14 H 0.534198 0.827475 0.373968 0.063 Uiso 1 1 calc R . . . .
C13 C 0.49849(19) 0.7000(3) 0.3408(2) 0.0555(9) Uani 1 1 d . U . . .
H13 H 0.529361 0.684257 0.319489 0.067 Uiso 1 1 calc R . . . .
C18 C 0.35793(18) 0.8627(3) 0.4643(2) 0.0508(8) Uani 1 1 d . U . . .
H18 H 0.326297 0.881457 0.483634 0.061 Uiso 1 1 calc R . . . .
C3 C 0.2012(2) 0.2905(2) 0.3296(2) 0.0581(10) Uani 1 1 d . U . . .
H3 H 0.233159 0.275230 0.309822 0.070 Uiso 1 1 calc R . . . .
B1 B 0.24572(16) 0.5401(2) 0.39593(16) 0.0318(7) Uani 1 1 d . . . . .
B2 B 0.30449(16) 0.6208(2) 0.39909(16) 0.0315(7) Uani 1 1 d . . . . .
C10 C 0.14926(16) 0.4939(3) 0.4205(2) 0.0551(10) Uani 1 1 d . U . . .
N10 N 0.31457(19) 0.9678(4) 0.61476(19) 0.0866(15) Uani 1 1 d . U . . .
C19 C 0.4079(2) 0.9252(3) 0.4669(2) 0.0574(10) Uani 1 1 d . U . . .
H19 H 0.408701 0.984114 0.488483 0.069 Uiso 1 1 calc R . . . .
C2 C 0.1538(2) 0.2243(3) 0.3282(2) 0.0650(11) Uani 1 1 d . U . . .
H2 H 0.155146 0.165091 0.307774 0.078 Uiso 1 1 calc R . . . .
N012 N 0.2880(4) 0.4970(7) 0.6185(5) 0.0403(19) Uani 0.454(4) 1 d . U P A 1
N9 N 0.2166(3) 1.0480(3) 0.5308(3) 0.0985(17) Uani 1 1 d . U . . .
N014 N 0.4023(7) 0.2219(13) 0.3211(9) 0.066(3) Uani 0.454(4) 1 d . U P A 1
C015 C 0.3457(2) 0.5839(3) 0.7605(2) 0.0660(12) Uani 1 1 d . U . . .
H01A H 0.334248 0.576576 0.802976 0.099 Uiso 1 1 calc GR . . . .
H01B H 0.383852 0.620098 0.769308 0.099 Uiso 1 1 calc GR . . . .
H01C H 0.351853 0.522182 0.742771 0.099 Uiso 1 1 calc GR . . . .
C016 C 0.4980(2) 0.3870(4) 0.3031(2) 0.0737(13) Uani 1 1 d . U . . .
H01 H 0.519461 0.335952 0.287513 0.111 Uiso 1 1 calc GR . . . .
H H 0.525177 0.441490 0.314402 0.111 Uiso 1 1 calc GR . . . .
HA H 0.460824 0.403627 0.266832 0.111 Uiso 1 1 calc GR . . . .
C017 C 0.2178(2) 0.9793(4) 0.7004(2) 0.0664(12) Uani 1 1 d . U . . .
H01D H 0.260142 1.002994 0.711736 0.100 Uiso 1 1 calc GR . . . .
H01E H 0.214764 0.931623 0.733679 0.100 Uiso 1 1 calc GR . . . .
H01F H 0.189632 1.030839 0.701545 0.100 Uiso 1 1 calc GR . . . .
C018 C 0.3455(3) 0.1999(3) 0.2628(3) 0.0760(14) Uani 1 1 d . U . . .
H7AA H 0.317194 0.161290 0.279720 0.114 Uiso 0.454(4) 1 calc GR . P A 1
HB H 0.357703 0.165926 0.227148 0.114 Uiso 0.454(4) 1 calc GR . P A 1
HC H 0.324953 0.258248 0.244086 0.114 Uiso 0.454(4) 1 calc GR . P A 1
HD H 0.318513 0.252665 0.243870 0.114 Uiso 0.546(4) 1 calc GR . P A 2
HE H 0.320522 0.143763 0.262091 0.114 Uiso 0.546(4) 1 calc GR . P A 2
HF H 0.374094 0.189118 0.235505 0.114 Uiso 0.546(4) 1 calc GR . P A 2
C019 C 0.1397(2) 0.8899(5) 0.6104(3) 0.0835(16) Uani 1 1 d . U . . .
H01G H 0.107117 0.936153 0.607041 0.125 Uiso 1 1 calc GR . . . .
H01H H 0.138022 0.842778 0.644554 0.125 Uiso 1 1 calc GR . . . .
H01I H 0.133886 0.859504 0.566075 0.125 Uiso 1 1 calc GR . . . .
C9 C 0.1000(2) 0.5102(4) 0.4498(4) 0.0980(18) Uani 1 1 d . U . . .
H9 H 0.097982 0.568379 0.471364 0.118 Uiso 1 1 calc R . . . .
C01C C 0.2813(3) 0.7273(3) 0.7345(2) 0.0877(18) Uani 1 1 d . U . . .
H01J H 0.249096 0.758064 0.698700 0.132 Uiso 1 1 calc GR . . . .
H01K H 0.318565 0.765936 0.745995 0.132 Uiso 1 1 calc GR . . . .
H01L H 0.267003 0.718872 0.775024 0.132 Uiso 1 1 calc GR . . . .
C7 C 0.0531(2) 0.3565(4) 0.4142(3) 0.0902(16) Uani 1 1 d . U . . .
H7 H 0.020234 0.313699 0.410318 0.108 Uiso 1 1 calc R . . . .
C01E C 0.4272(4) 0.4103(4) 0.4815(2) 0.096(2) Uani 1 1 d . U . . .
H8BA H 0.452875 0.449036 0.460862 0.144 Uiso 1 1 calc GR . . . .
HG H 0.451308 0.391150 0.527246 0.144 Uiso 1 1 calc GR . . . .
HH H 0.391307 0.446367 0.484560 0.144 Uiso 1 1 calc GR . . . .
C01F C 0.3428(4) 0.5281(7) 0.5968(5) 0.0432(19) Uani 0.454(4) 1 d . U P A 1
H01M H 0.331000 0.535285 0.547137 0.065 Uiso 0.454(4) 1 calc GR . P A 1
H01N H 0.375557 0.481298 0.610619 0.065 Uiso 0.454(4) 1 calc GR . P A 1
H01O H 0.357612 0.588054 0.618351 0.065 Uiso 0.454(4) 1 calc GR . P A 1
C8 C 0.0533(2) 0.4414(4) 0.4475(4) 0.115(2) Uani 1 1 d . U . . .
H8 H 0.022159 0.453977 0.469108 0.138 Uiso 1 1 calc R . . . .
N01H N 0.1839(5) 0.5297(8) 0.6503(6) 0.073(2) Uani 0.454(4) 1 d . U P A 1
C01I C 0.5349(3) 0.3255(5) 0.4229(3) 0.110(2) Uani 1 1 d . U . . .
H9BA H 0.520520 0.306984 0.461861 0.166 Uiso 1 1 calc GR . . . .
HI H 0.564229 0.377258 0.436174 0.166 Uiso 1 1 calc GR . . . .
HJ H 0.555192 0.272326 0.408102 0.166 Uiso 1 1 calc GR . . . .
C01J C 0.3554(3) 0.8887(8) 0.6409(3) 0.146(3) Uani 1 1 d . U . . .
H01P H 0.334026 0.830279 0.623803 0.219 Uiso 1 1 calc GR . . . .
H01Q H 0.366858 0.888903 0.690820 0.219 Uiso 1 1 calc GR . . . .
H01R H 0.392555 0.894052 0.625662 0.219 Uiso 1 1 calc GR . . . .
C01K C 0.3615(4) 0.2662(6) 0.4613(3) 0.131(3) Uani 1 1 d . U . . .
H0CA H 0.326822 0.304592 0.465148 0.196 Uiso 1 1 calc GR . . . .
HK H 0.382033 0.238355 0.505625 0.196 Uiso 1 1 calc GR . . . .
HL H 0.346317 0.216468 0.427790 0.196 Uiso 1 1 calc GR . . . .
C01L C 0.4467(8) 0.1447(10) 0.3464(8) 0.078(4) Uani 0.454(4) 1 d . U P A 1
H1CA H 0.470486 0.133414 0.313892 0.118 Uiso 0.454(4) 1 calc GR . P A 1
HM H 0.424182 0.087859 0.351239 0.118 Uiso 0.454(4) 1 calc GR . P A 1
HN H 0.474740 0.161866 0.390703 0.118 Uiso 0.454(4) 1 calc GR . P A 1
C01O C 0.2428(4) 1.0741(5) 0.4741(5) 0.143(3) Uani 1 1 d . U . . .
H01S H 0.281411 1.108407 0.492540 0.215 Uiso 1 1 calc GR . . . .
H01T H 0.213381 1.113729 0.441383 0.215 Uiso 1 1 calc GR . . . .
H01U H 0.250798 1.017432 0.451153 0.215 Uiso 1 1 calc GR . . . .
C01P C 0.3404(4) 1.0637(7) 0.6353(4) 0.164(4) Uani 1 1 d . U . . .
H01V H 0.307133 1.109842 0.623189 0.246 Uiso 1 1 calc GR . . . .
H01W H 0.371250 1.078461 0.611514 0.246 Uiso 1 1 calc GR . . . .
H01X H 0.359785 1.065209 0.684607 0.246 Uiso 1 1 calc GR . . . .
C01S C 0.2576(5) 0.4153(7) 0.5777(6) 0.064(3) Uani 0.454(4) 1 d . U P A 1
H01Y H 0.217591 0.404316 0.585941 0.096 Uiso 0.454(4) 1 calc GR . P A 1
HO H 0.283650 0.359912 0.591121 0.096 Uiso 0.454(4) 1 calc GR . P A 1
HP H 0.251602 0.427988 0.529214 0.096 Uiso 0.454(4) 1 calc GR . P A 1
C01T C 0.1756(5) 1.1193(6) 0.5430(6) 0.174(4) Uani 1 1 d . U . . .
H01Z H 0.144585 1.090392 0.561593 0.261 Uiso 1 1 calc GR . . . .
HQ H 0.155115 1.150841 0.500064 0.261 Uiso 1 1 calc GR . . . .
HR H 0.199382 1.165051 0.575637 0.261 Uiso 1 1 calc GR . . . .
C5BA C 0.1208(5) 0.5228(12) 0.5962(8) 0.092(3) Uani 0.454(4) 1 d . U P A 1
H5BA H 0.115490 0.576446 0.565323 0.138 Uiso 0.454(4) 1 calc GR . P A 1
H5BB H 0.087964 0.522603 0.618708 0.138 Uiso 0.454(4) 1 calc GR . P A 1
H5BC H 0.119031 0.464889 0.570127 0.138 Uiso 0.454(4) 1 calc GR . P A 1
C22 C 0.1919(8) 0.5261(13) 0.7521(6) 0.128(4) Uani 0.546(4) 1 d . U P A 2
H22A H 0.225971 0.481212 0.762863 0.192 Uiso 0.546(4) 1 calc GR . P A 2
H22B H 0.153854 0.494557 0.753535 0.192 Uiso 0.546(4) 1 calc GR . P A 2
H22C H 0.200965 0.576947 0.785506 0.192 Uiso 0.546(4) 1 calc GR . P A 2
P1 P 0.06423(5) 0.78618(10) 0.36855(6) 0.0684(4) Uani 1 1 d . . . . .
N5A N 0.0430(3) 0.6930(4) 0.3147(3) 0.0347(13) Uani 0.454(4) 1 d . U P A 1
N5AA N -0.0033(4) 0.7582(8) 0.3956(7) 0.097(3) Uani 0.546(4) 1 d . U P A 2
N3AA N 0.0583(4) 0.8904(8) 0.3416(4) 0.091(2) Uani 0.546(4) 1 d . U P A 2
N5B N 0.0708(4) 0.7590(7) 0.2907(4) 0.084(2) Uani 0.546(4) 1 d . U P A 2
N6 N 0.0063(5) 0.8194(11) 0.3774(6) 0.092(3) Uani 0.454(4) 1 d . U P A 1
N7 N 0.1017(5) 0.8445(9) 0.3162(5) 0.092(2) Uani 0.454(4) 1 d . U P A 1
C1BA C 0.0492(7) 0.6698(11) 0.2759(8) 0.106(4) Uani 0.546(4) 1 d . U P A 2
H1BA H 0.083774 0.625797 0.288384 0.159 Uiso 0.546(4) 1 calc GR . P A 2
H1BB H 0.028474 0.664607 0.227083 0.159 Uiso 0.546(4) 1 calc GR . P A 2
H1BC H 0.019985 0.655139 0.301814 0.159 Uiso 0.546(4) 1 calc GR . P A 2
C2BA C -0.0028(6) 0.6189(8) 0.3162(6) 0.099(4) Uani 0.454(4) 1 d . U P A 1
H2BA H -0.023296 0.634171 0.351112 0.149 Uiso 0.454(4) 1 calc GR . P A 1
H2BB H 0.018315 0.558697 0.326980 0.149 Uiso 0.454(4) 1 calc GR . P A 1
H2BC H -0.033483 0.615218 0.271629 0.149 Uiso 0.454(4) 1 calc GR . P A 1
C3BA C 0.0754(7) 0.8584(12) 0.2405(6) 0.102(3) Uani 0.454(4) 1 d . U P A 1
H3BA H 0.050257 0.915255 0.231965 0.152 Uiso 0.454(4) 1 calc GR . P A 1
H3BB H 0.049822 0.804559 0.220823 0.152 Uiso 0.454(4) 1 calc GR . P A 1
H3BC H 0.109140 0.864537 0.219485 0.152 Uiso 0.454(4) 1 calc GR . P A 1
C0AA C 0.0873(6) 0.6613(12) 0.2765(6) 0.091(3) Uani 0.454(4) 1 d . U P A 1
H0AA H 0.129199 0.680539 0.301364 0.137 Uiso 0.454(4) 1 calc GR . P A 1
H0AB H 0.075951 0.689597 0.231012 0.137 Uiso 0.454(4) 1 calc GR . P A 1
H0AC H 0.085713 0.593065 0.272138 0.137 Uiso 0.454(4) 1 calc GR . P A 1
C4BA C 0.1284(6) 0.7768(11) 0.2708(7) 0.116(3) Uani 0.546(4) 1 d . U P A 2
H4BA H 0.151524 0.827888 0.298448 0.174 Uiso 0.546(4) 1 calc GR . P A 2
H4BB H 0.117791 0.794124 0.222507 0.174 Uiso 0.546(4) 1 calc GR . P A 2
H4BC H 0.153771 0.720181 0.278296 0.174 Uiso 0.546(4) 1 calc GR . P A 2
C6BA C 0.1485(8) 0.9180(12) 0.3511(9) 0.117(4) Uani 0.454(4) 1 d . U P A 1
H6BA H 0.127014 0.972863 0.361565 0.175 Uiso 0.454(4) 1 calc GR . P A 1
H6BB H 0.173177 0.936178 0.320707 0.175 Uiso 0.454(4) 1 calc GR . P A 1
H6BC H 0.175654 0.892254 0.393337 0.175 Uiso 0.454(4) 1 calc GR . P A 1
C1AA C 0.0132(6) 0.9140(12) 0.2736(6) 0.138(4) Uani 0.546(4) 1 d . U P A 2
H1AA H 0.024294 0.974236 0.257531 0.207 Uiso 0.546(4) 1 calc GR . P A 2
H1AB H -0.028495 0.917791 0.278704 0.207 Uiso 0.546(4) 1 calc GR . P A 2
H1AC H 0.014530 0.865258 0.240382 0.207 Uiso 0.546(4) 1 calc GR . P A 2
C3AA C -0.0017(6) 0.7400(9) 0.4605(9) 0.109(4) Uani 0.546(4) 1 d . U P A 2
H3AA H -0.013808 0.674984 0.464414 0.164 Uiso 0.546(4) 1 calc GR . P A 2
H3AB H -0.030364 0.781766 0.474378 0.164 Uiso 0.546(4) 1 calc GR . P A 2
H3AC H 0.040101 0.750176 0.490166 0.164 Uiso 0.546(4) 1 calc GR . P A 2
C2AA C -0.0669(6) 0.7795(13) 0.3457(9) 0.139(5) Uani 0.546(4) 1 d . U P A 2
H2AA H -0.082182 0.839083 0.357967 0.208 Uiso 0.546(4) 1 calc GR . P A 2
H2AB H -0.095775 0.729480 0.348124 0.208 Uiso 0.546(4) 1 calc GR . P A 2
H2AC H -0.063131 0.783366 0.299219 0.208 Uiso 0.546(4) 1 calc GR . P A 2
C4AA C -0.0461(7) 0.8644(16) 0.3218(8) 0.126(4) Uani 0.454(4) 1 d . U P A 1
H4AA H -0.069507 0.815696 0.291813 0.189 Uiso 0.454(4) 1 calc GR . P A 1
H4AB H -0.028785 0.907915 0.295104 0.189 Uiso 0.454(4) 1 calc GR . P A 1
H4AC H -0.073429 0.898446 0.343005 0.189 Uiso 0.454(4) 1 calc GR . P A 1
C7BA C -0.0036(8) 0.8204(18) 0.4484(11) 0.135(5) Uani 0.454(4) 1 d . U P A 1
H7BA H 0.018967 0.768418 0.475364 0.203 Uiso 0.454(4) 1 calc GR . P A 1
H7BB H -0.047649 0.813949 0.444184 0.203 Uiso 0.454(4) 1 calc GR . P A 1
H7BC H 0.011477 0.879618 0.471135 0.203 Uiso 0.454(4) 1 calc GR . P A 1
C8AA C 0.0797(5) 0.9620(8) 0.3842(8) 0.111(4) Uani 0.546(4) 1 d . U P A 2
H8AA H 0.047985 0.981559 0.405556 0.166 Uiso 0.546(4) 1 calc GR . P A 2
H8AB H 0.090007 1.014437 0.358716 0.166 Uiso 0.546(4) 1 calc GR . P A 2
H8AC H 0.116603 0.942118 0.419572 0.166 Uiso 0.546(4) 1 calc GR . P A 2
C5AA C 0.2238(6) 0.4061(7) 0.6115(7) 0.105(4) Uani 0.546(4) 1 d . U P A 2
H5AA H 0.194941 0.402506 0.639288 0.158 Uiso 0.546(4) 1 calc GR . P A 2
H5AB H 0.247884 0.348355 0.616786 0.158 Uiso 0.546(4) 1 calc GR . P A 2
H5AC H 0.200699 0.414362 0.563582 0.158 Uiso 0.546(4) 1 calc GR . P A 2
N12 N 0.2669(5) 0.4887(7) 0.6348(5) 0.067(2) Uani 0.546(4) 1 d . U P A 2
C9AA C 0.3148(7) 0.4911(10) 0.6028(6) 0.085(3) Uani 0.546(4) 1 d . U P A 2
H9AA H 0.297488 0.505183 0.554286 0.127 Uiso 0.546(4) 1 calc GR . P A 2
H9AB H 0.335479 0.430222 0.607904 0.127 Uiso 0.546(4) 1 calc GR . P A 2
H9AC H 0.344687 0.539511 0.624103 0.127 Uiso 0.546(4) 1 calc GR . P A 2
N13 N 0.1842(4) 0.5646(8) 0.6834(4) 0.080(2) Uani 0.546(4) 1 d . U P A 2
C0BA C 0.1185(5) 0.5643(11) 0.6400(5) 0.108(3) Uani 0.546(4) 1 d . U P A 2
H0BA H 0.115352 0.598520 0.597683 0.161 Uiso 0.546(4) 1 calc GR . P A 2
H0BB H 0.092406 0.594512 0.664757 0.161 Uiso 0.546(4) 1 calc GR . P A 2
H0BC H 0.104746 0.499747 0.629238 0.161 Uiso 0.546(4) 1 calc GR . P A 2
C6AA C 0.1947(6) 0.4647(9) 0.7110(8) 0.085(3) Uani 0.454(4) 1 d . U P A 1
H6AA H 0.202407 0.401324 0.697248 0.128 Uiso 0.454(4) 1 calc GR . P A 1
H6AB H 0.158226 0.464411 0.727826 0.128 Uiso 0.454(4) 1 calc GR . P A 1
H6AC H 0.230450 0.486304 0.747218 0.128 Uiso 0.454(4) 1 calc GR . P A 1
N2AA N 0.3807(6) 0.2211(10) 0.3336(7) 0.074(3) Uani 0.546(4) 1 d . U P A 2
C7AA C 0.4179(8) 0.1388(10) 0.3691(8) 0.113(5) Uani 0.546(4) 1 d . U P A 2
H7AB H 0.446520 0.118975 0.343782 0.170 Uiso 0.546(4) 1 calc GR . P A 2
H7AC H 0.390085 0.087058 0.371209 0.170 Uiso 0.546(4) 1 calc GR . P A 2
H7AD H 0.441128 0.156876 0.415433 0.170 Uiso 0.546(4) 1 calc GR . P A 2


_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 O2 2.332(2) . ?
Ca1 O3 2.298(2) . ?
Ca1 O1 2.308(2) . ?
Ca1 N3 2.406(3) . ?
Ca1 N2 2.409(3) . ?
Ca1 B1 3.132(3) . ?
Ca1 B2 3.137(4) . ?
P002 O2 1.471(2) . ?
P002 N8 1.631(3) . ?
P002 N10 1.619(4) . ?
P002 N9 1.632(4) . ?
P003 O3 1.480(2) . ?
P003 N11 1.618(3) . ?
P003 N012 1.784(10) . ?
P003 N01H 1.562(9) . ?
P003 N12 1.513(9) . ?
P003 N13 1.716(8) . ?
P004 O4 1.481(2) . ?
P004 N00M 1.642(4) . ?
P004 N00N 1.638(3) . ?
P004 N014 1.660(17) . ?
P004 N2AA 1.643(14) . ?
O1 P1 1.458(2) . ?
N3 C17 1.386(4) . ?
N3 B2 1.424(4) . ?
N1 C4 1.376(4) . ?
N1 B1 1.452(4) . ?
N4 C11 1.378(4) . ?
N4 B2 1.442(4) . ?
N2 B1 1.417(5) . ?
N2 C10 1.380(4) . ?
N11 C015 1.458(5) . ?
N11 C01C 1.469(5) . ?
C11 C16 1.426(4) . ?
C11 C12 1.391(5) . ?
C4 C5 1.416(5) . ?
C4 C3 1.394(4) . ?
C5 C6 1.430(5) . ?
C5 C10 1.438(4) . ?
N8 C017 1.461(5) . ?
N8 C019 1.463(5) . ?
C17 C16 1.437(4) . ?
C17 C18 1.399(4) . ?
C16 C15 1.433(4) . ?
C6 C1 1.417(5) . ?
C6 C7 1.400(6) . ?
N00M C016 1.461(6) . ?
N00M C01I 1.489(6) . ?
N00N C01E 1.459(6) . ?
N00N C01K 1.466(7) . ?
C12 C13 1.402(6) . ?
C15 C20 1.412(5) . ?
C15 C14 1.423(5) . ?
C1 C2 1.350(6) . ?
C20 C19 1.362(6) . ?
C14 C13 1.362(6) . ?
C18 C19 1.401(5) . ?
C3 C2 1.396(6) . ?
B1 B2 1.713(5) . ?
C10 C9 1.397(6) . ?
N10 C01J 1.433(10) . ?
N10 C01P 1.474(8) . ?
N012 C01F 1.468(10) . ?
N012 C01S 1.456(13) . ?
N9 C01O 1.462(7) . ?
N9 C01T 1.418(7) . ?
N014 C018 1.488(17) . ?
N014 C01L 1.45(2) . ?
C018 N2AA 1.443(14) . ?
C9 C8 1.406(7) . ?
C7 C8 1.364(7) . ?
N01H C5BA 1.511(15) . ?
N01H C6AA 1.485(14) . ?
C22 N13 1.443(12) . ?
P1 N5A 1.676(6) . ?
P1 N5AA 1.774(13) . ?
P1 N3AA 1.551(10) . ?
P1 N5B 1.653(9) . ?
P1 N6 1.423(9) . ?
P1 N7 1.718(11) . ?
N5A C2BA 1.458(11) . ?
N5A C0AA 1.476(12) . ?
N5AA C3AA 1.318(18) . ?
N5AA C2AA 1.510(15) . ?
N3AA C1AA 1.483(12) . ?
N3AA C8AA 1.316(16) . ?
N5B C1BA 1.342(16) . ?
N5B C4BA 1.464(15) . ?
N6 C4AA 1.502(15) . ?
N6 C7BA 1.50(2) . ?
N7 C3BA 1.478(15) . ?
N7 C6BA 1.489(18) . ?
C5AA N12 1.489(14) . ?
N12 C9AA 1.389(16) . ?
N13 C0BA 1.471(12) . ?
N2AA C7AA 1.479(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ca1 N3 98.60(8) . . ?
O2 Ca1 N2 176.29(10) . . ?
O2 Ca1 B1 155.99(9) . . ?
O2 Ca1 B2 124.30(9) . . ?
O3 Ca1 O2 88.36(8) . . ?
O3 Ca1 O1 106.32(9) . . ?
O3 Ca1 N3 124.28(9) . . ?
O3 Ca1 N2 93.55(10) . . ?
O3 Ca1 B1 105.65(9) . . ?
O3 Ca1 B2 118.84(9) . . ?
O1 Ca1 O2 83.42(9) . . ?
O1 Ca1 N3 129.37(9) . . ?
O1 Ca1 N2 92.99(9) . . ?
O1 Ca1 B1 110.22(9) . . ?
O1 Ca1 B2 125.52(9) . . ?
N3 Ca1 N2 82.95(9) . . ?
N3 Ca1 B1 57.41(9) . . ?
N3 Ca1 B2 25.70(8) . . ?
N2 Ca1 B1 25.63(10) . . ?
N2 Ca1 B2 57.30(9) . . ?
B1 Ca1 B2 31.72(9) . . ?
O2 P002 N8 110.17(16) . . ?
O2 P002 N10 111.1(2) . . ?
O2 P002 N9 111.7(2) . . ?
N8 P002 N9 107.7(2) . . ?
N10 P002 N8 109.98(18) . . ?
N10 P002 N9 106.1(3) . . ?
O3 P003 N11 111.93(14) . . ?
O3 P003 N012 109.3(3) . . ?
O3 P003 N01H 105.9(4) . . ?
O3 P003 N12 123.1(4) . . ?
O3 P003 N13 109.2(4) . . ?
N11 P003 N012 100.6(3) . . ?
N11 P003 N13 100.6(3) . . ?
N01H P003 N11 125.7(4) . . ?
N01H P003 N012 102.0(5) . . ?
N12 P003 N11 105.9(4) . . ?
N12 P003 N13 103.6(6) . . ?
O4 P004 N00M 111.03(17) . . ?
O4 P004 N00N 117.9(2) . . ?
O4 P004 N014 110.9(6) . . ?
O4 P004 N2AA 107.2(5) . . ?
N00M P004 N014 100.7(5) . . ?
N00M P004 N2AA 120.0(5) . . ?
N00N P004 N00M 101.5(2) . . ?
N00N P004 N014 113.1(6) . . ?
N00N P004 N2AA 99.2(5) . . ?
P002 O2 Ca1 166.25(15) . . ?
P003 O3 Ca1 151.12(16) . . ?
P1 O1 Ca1 149.39(16) . . ?
C17 N3 Ca1 134.6(2) . . ?
C17 N3 B2 118.2(3) . . ?
B2 N3 Ca1 107.21(19) . . ?
C4 N1 B1 123.0(3) . . ?
C11 N4 B2 123.1(3) . . ?
B1 N2 Ca1 107.02(19) . . ?
C10 N2 Ca1 133.3(2) . . ?
C10 N2 B1 119.5(3) . . ?
C015 N11 P003 127.0(3) . . ?
C015 N11 C01C 112.6(3) . . ?
C01C N11 P003 117.2(3) . . ?
N4 C11 C16 117.6(3) . . ?
N4 C11 C12 122.0(3) . . ?
C12 C11 C16 120.4(3) . . ?
N1 C4 C5 118.0(3) . . ?
N1 C4 C3 122.9(3) . . ?
C3 C4 C5 119.1(3) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C10 119.8(3) . . ?
C6 C5 C10 120.5(3) . . ?
C017 N8 P002 124.9(3) . . ?
C017 N8 C019 114.7(3) . . ?
C019 N8 P002 120.1(3) . . ?
N3 C17 C16 122.3(3) . . ?
N3 C17 C18 120.9(3) . . ?
C18 C17 C16 116.8(3) . . ?
C11 C16 C17 119.8(3) . . ?
C11 C16 C15 119.2(3) . . ?
C15 C16 C17 121.0(3) . . ?
C1 C6 C5 118.7(3) . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 C1 121.8(3) . . ?
C016 N00M P004 119.1(3) . . ?
C016 N00M C01I 113.3(5) . . ?
C01I N00M P004 124.8(4) . . ?
C01E N00N P004 118.3(3) . . ?
C01E N00N C01K 114.3(5) . . ?
C01K N00N P004 121.3(4) . . ?
C11 C12 C13 119.6(4) . . ?
C20 C15 C16 118.9(3) . . ?
C20 C15 C14 122.9(3) . . ?
C14 C15 C16 118.2(3) . . ?
C2 C1 C6 120.2(3) . . ?
C19 C20 C15 119.7(3) . . ?
C13 C14 C15 121.1(3) . . ?
C14 C13 C12 121.4(4) . . ?
C17 C18 C19 121.5(3) . . ?
C4 C3 C2 120.2(4) . . ?
N1 B1 Ca1 164.7(2) . . ?
N1 B1 B2 120.5(3) . . ?
N2 B1 Ca1 47.36(14) . . ?
N2 B1 N1 118.0(3) . . ?
N2 B1 B2 121.6(3) . . ?
B2 B1 Ca1 74.32(16) . . ?
N3 B2 Ca1 47.09(15) . . ?
N3 B2 N4 119.0(3) . . ?
N3 B2 B1 121.0(3) . . ?
N4 B2 Ca1 166.0(2) . . ?
N4 B2 B1 119.9(3) . . ?
B1 B2 Ca1 73.96(16) . . ?
N2 C10 C5 121.7(3) . . ?
N2 C10 C9 121.5(3) . . ?
C9 C10 C5 116.7(3) . . ?
C01J N10 P002 120.6(5) . . ?
C01J N10 C01P 116.6(6) . . ?
C01P N10 P002 122.2(6) . . ?
C20 C19 C18 122.1(3) . . ?
C1 C2 C3 122.1(3) . . ?
C01F N012 P003 117.4(7) . . ?
C01S N012 P003 120.9(7) . . ?
C01S N012 C01F 110.9(9) . . ?
C01O N9 P002 118.9(4) . . ?
C01T N9 P002 129.0(5) . . ?
C01T N9 C01O 111.9(5) . . ?
C018 N014 P004 117.5(10) . . ?
C01L N014 P004 125.0(12) . . ?
C01L N014 C018 117.3(13) . . ?
C10 C9 C8 122.0(4) . . ?
C8 C7 C6 120.1(4) . . ?
C7 C8 C9 121.0(5) . . ?
C5BA N01H P003 127.2(8) . . ?
C6AA N01H P003 115.3(8) . . ?
C6AA N01H C5BA 116.8(10) . . ?
O1 P1 N5A 115.7(2) . . ?
O1 P1 N5AA 103.9(4) . . ?
O1 P1 N3AA 114.7(4) . . ?
O1 P1 N5B 120.4(3) . . ?
O1 P1 N7 101.0(4) . . ?
N5A P1 N7 94.2(5) . . ?
N3AA P1 N5AA 108.7(5) . . ?
N3AA P1 N5B 84.8(5) . . ?
N5B P1 N5AA 123.0(5) . . ?
N6 P1 O1 118.4(5) . . ?
N6 P1 N5A 103.7(7) . . ?
N6 P1 N7 121.9(7) . . ?
C2BA N5A P1 127.7(8) . . ?
C2BA N5A C0AA 111.5(10) . . ?
C0AA N5A P1 117.5(7) . . ?
C3AA N5AA P1 123.8(8) . . ?
C3AA N5AA C2AA 116.8(13) . . ?
C2AA N5AA P1 117.6(12) . . ?
C1AA N3AA P1 119.9(11) . . ?
C8AA N3AA P1 120.8(7) . . ?
C8AA N3AA C1AA 116.9(11) . . ?
C1BA N5B P1 107.6(10) . . ?
C1BA N5B C4BA 112.5(11) . . ?
C4BA N5B P1 122.4(8) . . ?
P1 N6 C4AA 125.5(10) . . ?
P1 N6 C7BA 120.0(10) . . ?
C7BA N6 C4AA 114.2(11) . . ?
C3BA N7 P1 124.9(10) . . ?
C3BA N7 C6BA 114.2(12) . . ?
C6BA N7 P1 115.9(10) . . ?
C5AA N12 P003 122.0(9) . . ?
C9AA N12 P003 112.7(9) . . ?
C9AA N12 C5AA 112.4(11) . . ?
C22 N13 P003 126.6(9) . . ?
C22 N13 C0BA 113.2(9) . . ?
C0BA N13 P003 118.9(6) . . ?
C018 N2AA P004 121.3(10) . . ?
C018 N2AA C7AA 112.6(10) . . ?
C7AA N2AA P004 118.7(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.022
_oxdiff_exptl_absorpt_empirical_full_min 0.626
