# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_k12msh21
_database_code_depnum_ccdc_archive 'CCDC 1488814'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_audit_creation_date             2016-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        'Compound 6'
_chemical_formula_moiety         'C35 H56 B2 Mg N4'
_chemical_formula_sum            'C35 H56 B2 Mg N4'
_chemical_formula_weight         578.76
_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'
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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8779(2)
_cell_length_b                   15.2518(3)
_cell_length_c                   38.9205(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7050.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    59517
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1699
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            47170
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '838 0.8 degree images with φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3672
_reflns_number_total             6150
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_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    'SIR2002 (Burla et al., 2007)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.015
_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)+(0.0630P)²+2.5397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1570
_refine_special_details          
;
All hydrogen atoms bonded to B1 and B2 have been 
located and freely refined. 

;

_atom_sites_solution_hydrogens   mixed
_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
Mg1 Mg 0.71262(8) 0.39361(6) 0.12250(2) 0.0286(3) Uani 1 1 d . . . . .
H2A H 0.834(2) 0.4754(16) 0.1058(7) 0.036(7) Uiso 1 1 d . . . . .
H2B H 0.8501(19) 0.4340(14) 0.1492(6) 0.024(7) Uiso 1 1 d . . . . .
N1 N 0.60038(18) 0.41613(13) 0.08215(5) 0.0263(5) Uani 1 1 d . . . . .
N2 N 0.59959(19) 0.43593(14) 0.15789(5) 0.0282(6) Uani 1 1 d . . . . .
N3 N 0.8018(2) 0.27566(14) 0.12154(6) 0.0353(6) Uani 1 1 d . . . . .
N4 N 0.97738(19) 0.38495(15) 0.11362(6) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.5197(2) 0.47337(17) 0.08633(7) 0.0288(7) Uani 1 1 d . . . . .
H1 H 0.4807 0.4894 0.0660 0.035 Uiso 1 1 calc R . . . .
C2 C 0.4813(2) 0.51545(17) 0.11701(7) 0.0267(6) Uani 1 1 d . . . . .
C3 C 0.3922(2) 0.57555(18) 0.11180(7) 0.0357(7) Uani 1 1 d . . . . .
H3 H 0.3714 0.5901 0.0889 0.043 Uiso 1 1 calc R . . . .
C4 C 0.3350(3) 0.61353(19) 0.13831(8) 0.0418(8) Uani 1 1 d . . . . .
H4 H 0.2760 0.6542 0.1341 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3654(3) 0.59098(18) 0.17190(8) 0.0405(8) Uani 1 1 d . . . . .
H5 H 0.3259 0.6165 0.1906 0.049 Uiso 1 1 calc R . . . .
C6 C 0.4504(2) 0.53318(18) 0.17844(7) 0.0347(7) Uani 1 1 d . . . . .
H6 H 0.4678 0.5191 0.2016 0.042 Uiso 1 1 calc R . . . .
C7 C 0.5143(2) 0.49299(17) 0.15142(7) 0.0288(7) Uani 1 1 d . . . . .
C8 C 0.6030(2) 0.37695(17) 0.04799(7) 0.0277(7) Uani 1 1 d . . . . .
C9 C 0.6680(2) 0.41510(17) 0.02207(7) 0.0295(7) Uani 1 1 d . . . . .
C10 C 0.7360(2) 0.49834(18) 0.02787(7) 0.0333(7) Uani 1 1 d . . . . .
H10 H 0.7540 0.5019 0.0529 0.040 Uiso 1 1 calc R . . . .
C11 C 0.6672(3) 0.57921(19) 0.01857(8) 0.0510(9) Uani 1 1 d . . . . .
H11A H 0.7129 0.6319 0.0222 0.077 Uiso 1 1 calc GR . . . .
H11B H 0.6000 0.5819 0.0331 0.077 Uiso 1 1 calc GR . . . .
H11C H 0.6445 0.5758 -0.0056 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.8478(3) 0.4988(2) 0.00809(8) 0.0500(9) Uani 1 1 d . . . . .
H12A H 0.8932 0.5490 0.0154 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.8327 0.5032 -0.0166 0.075 Uiso 1 1 calc GR . . . .
H12C H 0.8889 0.4444 0.0128 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.6656(2) 0.37595(19) -0.01043(7) 0.0347(7) Uani 1 1 d . . . . .
H13 H 0.7097 0.4003 -0.0284 0.042 Uiso 1 1 calc R . . . .
C14 C 0.6007(2) 0.30286(19) -0.01697(7) 0.0378(8) Uani 1 1 d . . . . .
H14 H 0.5993 0.2779 -0.0393 0.045 Uiso 1 1 calc R . . . .
C15 C 0.5374(2) 0.26598(19) 0.00920(7) 0.0362(7) Uani 1 1 d . . . . .
H15 H 0.4936 0.2152 0.0046 0.043 Uiso 1 1 calc R . . . .
C16 C 0.5366(2) 0.30162(17) 0.04219(7) 0.0302(7) Uani 1 1 d . . . . .
C17 C 0.4639(2) 0.26166(18) 0.07035(7) 0.0357(7) Uani 1 1 d . . . . .
H17 H 0.4985 0.2778 0.0929 0.043 Uiso 1 1 calc R . . . .
C18 C 0.3444(2) 0.2991(2) 0.06983(8) 0.0479(9) Uani 1 1 d . . . . .
H18A H 0.3002 0.2725 0.0884 0.072 Uiso 1 1 calc GR . . . .
H18B H 0.3090 0.2861 0.0477 0.072 Uiso 1 1 calc GR . . . .
H18C H 0.3475 0.3628 0.0732 0.072 Uiso 1 1 calc GR . . . .
C19 C 0.4588(3) 0.16127(18) 0.06863(8) 0.0475(9) Uani 1 1 d . . . . .
H19A H 0.4184 0.1388 0.0887 0.071 Uiso 1 1 calc GR . . . .
H19B H 0.5355 0.1375 0.0684 0.071 Uiso 1 1 calc GR . . . .
H19C H 0.4193 0.1434 0.0477 0.071 Uiso 1 1 calc GR . . . .
C20 C 0.6040(2) 0.40016(17) 0.19220(6) 0.0282(7) Uani 1 1 d . . . . .
C21 C 0.5393(2) 0.32412(18) 0.19926(7) 0.0322(7) Uani 1 1 d . . . . .
C22 C 0.4642(2) 0.28295(18) 0.17207(7) 0.0357(7) Uani 1 1 d . . . . .
H22 H 0.4892 0.3056 0.1492 0.043 Uiso 1 1 calc R . . . .
C23 C 0.4720(3) 0.18312(18) 0.17098(8) 0.0478(9) Uani 1 1 d . . . . .
H23A H 0.4321 0.1612 0.1507 0.072 Uiso 1 1 calc GR . . . .
H23B H 0.4377 0.1585 0.1918 0.072 Uiso 1 1 calc GR . . . .
H23C H 0.5512 0.1655 0.1698 0.072 Uiso 1 1 calc GR . . . .
C24 C 0.3418(3) 0.3105(2) 0.17713(10) 0.0601(10) Uani 1 1 d . . . . .
H24A H 0.2956 0.2857 0.1587 0.090 Uiso 1 1 calc GR . . . .
H24B H 0.3365 0.3746 0.1766 0.090 Uiso 1 1 calc GR . . . .
H24C H 0.3148 0.2888 0.1993 0.090 Uiso 1 1 calc GR . . . .
C25 C 0.5427(3) 0.28818(18) 0.23210(7) 0.0388(8) Uani 1 1 d . . . . .
H25 H 0.4997 0.2372 0.2370 0.047 Uiso 1 1 calc R . . . .
C26 C 0.6076(3) 0.3253(2) 0.25773(8) 0.0437(8) Uani 1 1 d . . . . .
H26 H 0.6089 0.3001 0.2800 0.052 Uiso 1 1 calc R . . . .
C27 C 0.6701(3) 0.39902(19) 0.25075(7) 0.0415(8) Uani 1 1 d . . . . .
H27 H 0.7144 0.4242 0.2685 0.050 Uiso 1 1 calc R . . . .
C28 C 0.6705(2) 0.43788(18) 0.21829(7) 0.0342(7) Uani 1 1 d . . . . .
C29 C 0.7406(3) 0.52027(19) 0.21297(7) 0.0433(8) Uani 1 1 d . . . . .
H29 H 0.7389 0.5351 0.1879 0.052 Uiso 1 1 calc R . . . .
C30 C 0.6913(3) 0.59843(19) 0.23294(8) 0.0584(10) Uani 1 1 d . . . . .
H30A H 0.7383 0.6504 0.2291 0.088 Uiso 1 1 calc GR . . . .
H30B H 0.6897 0.5845 0.2575 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.6146 0.6102 0.2249 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.8637(3) 0.5054(2) 0.22338(8) 0.0606(10) Uani 1 1 d . . . . .
H31A H 0.9072 0.5589 0.2190 0.091 Uiso 1 1 calc GR . . . .
H31B H 0.8952 0.4570 0.2099 0.091 Uiso 1 1 calc GR . . . .
H31C H 0.8674 0.4909 0.2479 0.091 Uiso 1 1 calc GR . . . .
C32 C 1.0584(3) 0.3608(2) 0.14133(9) 0.0614(10) Uani 1 1 d . . . . .
H32A H 1.1087 0.3145 0.1330 0.092 Uiso 1 1 calc GR . . . .
H32B H 1.0169 0.3398 0.1614 0.092 Uiso 1 1 calc GR . . . .
H32C H 1.1030 0.4124 0.1477 0.092 Uiso 1 1 calc GR . . . .
C33 C 1.0464(3) 0.4185(2) 0.08438(9) 0.0540(9) Uani 1 1 d . . . . .
H33A H 1.0935 0.3711 0.0753 0.081 Uiso 1 1 calc GR . . . .
H33B H 1.0945 0.4665 0.0924 0.081 Uiso 1 1 calc GR . . . .
H33C H 0.9965 0.4400 0.0662 0.081 Uiso 1 1 calc GR . . . .
C34 C 0.8292(3) 0.2395(2) 0.15592(8) 0.0496(9) Uani 1 1 d . . . . .
H34A H 0.8882 0.1949 0.1537 0.074 Uiso 1 1 calc GR . . . .
H34B H 0.7617 0.2130 0.1660 0.074 Uiso 1 1 calc GR . . . .
H34C H 0.8560 0.2869 0.1709 0.074 Uiso 1 1 calc GR . . . .
C35 C 0.7447(3) 0.20451(18) 0.10217(8) 0.0466(9) Uani 1 1 d . . . . .
H35A H 0.7953 0.1539 0.1003 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.7253 0.2255 0.0791 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.6760 0.1871 0.1143 0.070 Uiso 1 1 calc GR . . . .
B1 B 0.9075(3) 0.3024(2) 0.09889(10) 0.0400(9) Uani 1 1 d . . . . .
H1A H 0.870(2) 0.3257(18) 0.0724(8) 0.053(9) Uiso 1 1 d . . . . .
H1B H 0.969(2) 0.2457(17) 0.0969(6) 0.044(8) Uiso 1 1 d . . . . .
B2 B 0.8990(3) 0.4604(2) 0.12615(9) 0.0335(8) Uani 1 1 d . . . . .
H2C H 0.946(2) 0.5177(17) 0.1327(6) 0.038(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 H2A 2.02(2) . ?
Mg1 H2B 2.03(2) . ?
Mg1 N1 2.089(2) . ?
Mg1 N2 2.029(2) . ?
Mg1 N3 2.088(2) . ?
Mg1 B1 2.853(4) . ?
Mg1 B2 2.441(4) . ?
N1 C1 1.306(3) . ?
N1 C8 1.458(3) . ?
N2 C7 1.359(3) . ?
N2 C20 1.444(3) . ?
N3 C34 1.483(3) . ?
N3 C35 1.485(3) . ?
N3 B1 1.587(4) . ?
N4 C32 1.492(4) . ?
N4 C33 1.493(4) . ?
N4 B1 1.613(4) . ?
N4 B2 1.558(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.430(3) . ?
C2 C3 1.415(4) . ?
C2 C7 1.437(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.434(4) . ?
C8 C9 1.398(4) . ?
C8 C16 1.411(4) . ?
C9 C10 1.521(4) . ?
C9 C13 1.399(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.523(4) . ?
C10 C12 1.536(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(3) . ?
C16 C17 1.523(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.530(4) . ?
C17 C19 1.534(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.418(4) . ?
C20 C28 1.409(4) . ?
C21 C22 1.520(4) . ?
C21 C25 1.391(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.526(4) . ?
C22 C24 1.525(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(4) . ?
C28 C29 1.522(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.539(4) . ?
C29 C31 1.535(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
B1 H1A 1.18(3) . ?
B1 H1B 1.13(3) . ?
B2 H2A 1.13(3) . ?
B2 H2B 1.14(2) . ?
B2 H2C 1.07(3) . ?

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
H2A Mg1 H2B 53.2(10) . . ?
N1 Mg1 H2A 96.5(8) . . ?
N1 Mg1 H2B 148.0(7) . . ?
N1 Mg1 B1 110.86(10) . . ?
N1 Mg1 B2 123.65(11) . . ?
N2 Mg1 H2A 119.7(7) . . ?
N2 Mg1 H2B 95.1(7) . . ?
N2 Mg1 N1 92.05(9) . . ?
N2 Mg1 N3 128.46(10) . . ?
N2 Mg1 B1 155.61(11) . . ?
N2 Mg1 B2 115.34(11) . . ?
N3 Mg1 H2A 99.4(7) . . ?
N3 Mg1 H2B 82.1(6) . . ?
N3 Mg1 N1 116.89(9) . . ?
N3 Mg1 B1 33.12(10) . . ?
N3 Mg1 B2 84.27(11) . . ?
B1 Mg1 H2A 67.4(7) . . ?
B1 Mg1 H2B 70.1(6) . . ?
B2 Mg1 H2A 27.2(7) . . ?
B2 Mg1 H2B 27.7(7) . . ?
B2 Mg1 B1 59.07(11) . . ?
C1 N1 Mg1 118.97(17) . . ?
C1 N1 C8 113.8(2) . . ?
C8 N1 Mg1 127.21(17) . . ?
C7 N2 Mg1 124.84(17) . . ?
C7 N2 C20 116.1(2) . . ?
C20 N2 Mg1 118.92(16) . . ?
C34 N3 Mg1 114.53(18) . . ?
C34 N3 C35 106.7(2) . . ?
C34 N3 B1 115.0(2) . . ?
C35 N3 Mg1 114.01(17) . . ?
C35 N3 B1 105.5(2) . . ?
B1 N3 Mg1 100.93(18) . . ?
C32 N4 C33 106.3(2) . . ?
C32 N4 B1 113.4(2) . . ?
C32 N4 B2 110.0(2) . . ?
C33 N4 B1 106.2(2) . . ?
C33 N4 B2 108.3(2) . . ?
B2 N4 B1 112.3(2) . . ?
N1 C1 H1 115.2 . . ?
N1 C1 C2 129.6(3) . . ?
C2 C1 H1 115.2 . . ?
C1 C2 C7 125.8(2) . . ?
C3 C2 C1 114.2(2) . . ?
C3 C2 C7 119.5(2) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.1(3) . . ?
C7 C6 H6 119.0 . . ?
N2 C7 C2 121.9(2) . . ?
N2 C7 C6 122.1(2) . . ?
C6 C7 C2 116.0(2) . . ?
C9 C8 N1 120.0(2) . . ?
C9 C8 C16 122.1(2) . . ?
C16 C8 N1 117.9(2) . . ?
C8 C9 C10 122.2(2) . . ?
C8 C9 C13 117.6(3) . . ?
C13 C9 C10 120.1(2) . . ?
C9 C10 H10 107.7 . . ?
C9 C10 C11 110.9(2) . . ?
C9 C10 C12 112.8(2) . . ?
C11 C10 H10 107.7 . . ?
C11 C10 C12 109.9(2) . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 119.2 . . ?
C14 C13 C9 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C8 C16 C17 121.8(2) . . ?
C15 C16 C8 117.5(3) . . ?
C15 C16 C17 120.7(2) . . ?
C16 C17 H17 107.5 . . ?
C16 C17 C18 111.5(2) . . ?
C16 C17 C19 113.0(2) . . ?
C18 C17 H17 107.5 . . ?
C18 C17 C19 109.6(2) . . ?
C19 C17 H17 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N2 117.9(2) . . ?
C28 C20 N2 122.2(2) . . ?
C28 C20 C21 119.9(2) . . ?
C20 C21 C22 121.4(2) . . ?
C25 C21 C20 118.9(3) . . ?
C25 C21 C22 119.6(3) . . ?
C21 C22 H22 107.6 . . ?
C21 C22 C23 113.3(2) . . ?
C21 C22 C24 110.8(2) . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C24 C22 C23 109.6(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 119.4 . . ?
C26 C25 C21 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C20 C28 C29 123.1(2) . . ?
C27 C28 C20 118.5(3) . . ?
C27 C28 C29 118.4(2) . . ?
C28 C29 H29 108.0 . . ?
C28 C29 C30 111.3(3) . . ?
C28 C29 C31 111.3(3) . . ?
C30 C29 H29 108.0 . . ?
C31 C29 H29 108.0 . . ?
C31 C29 C30 110.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Mg1 B1 H1A 80.3(13) . . ?
Mg1 B1 H1B 156.4(13) . . ?
N3 B1 Mg1 45.95(13) . . ?
N3 B1 N4 114.2(2) . . ?
N3 B1 H1A 105.6(13) . . ?
N3 B1 H1B 110.6(13) . . ?
N4 B1 Mg1 85.56(17) . . ?
N4 B1 H1A 105.6(14) . . ?
N4 B1 H1B 106.7(13) . . ?
H1A B1 H1B 114.3(19) . . ?
Mg1 B2 H2A 54.9(12) . . ?
Mg1 B2 H2B 55.7(11) . . ?
Mg1 B2 H2C 145.7(14) . . ?
H2A B2 H2B 106.0(17) . . ?
H2A B2 H2C 110.8(19) . . ?
H2B B2 H2C 111.3(18) . . ?
N4 B2 Mg1 102.48(19) . . ?
N4 B2 H2A 109.8(13) . . ?
N4 B2 H2B 106.9(11) . . ?
N4 B2 H2C 111.8(14) . . ?

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 N1 C1 C2 -11.9(4) . . . . ?
Mg1 N1 C8 C9 -86.4(3) . . . . ?
Mg1 N1 C8 C16 94.9(3) . . . . ?
Mg1 N2 C7 C2 13.1(4) . . . . ?
Mg1 N2 C7 C6 -168.0(2) . . . . ?
Mg1 N2 C20 C21 -90.3(3) . . . . ?
Mg1 N2 C20 C28 89.3(3) . . . . ?
Mg1 N3 B1 N4 56.4(3) . . . . ?
N1 C1 C2 C3 179.0(3) . . . . ?
N1 C1 C2 C7 -10.0(5) . . . . ?
N1 C8 C9 C10 -1.2(4) . . . . ?
N1 C8 C9 C13 -178.6(2) . . . . ?
N1 C8 C16 C15 178.4(2) . . . . ?
N1 C8 C16 C17 0.1(4) . . . . ?
N2 C20 C21 C22 -2.1(4) . . . . ?
N2 C20 C21 C25 179.7(2) . . . . ?
N2 C20 C28 C27 -179.9(2) . . . . ?
N2 C20 C28 C29 1.6(4) . . . . ?
C1 N1 C8 C9 91.2(3) . . . . ?
C1 N1 C8 C16 -87.6(3) . . . . ?
C1 C2 C3 C4 171.4(3) . . . . ?
C1 C2 C7 N2 9.7(4) . . . . ?
C1 C2 C7 C6 -169.2(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C2 C7 N2 -179.7(2) . . . . ?
C3 C2 C7 C6 1.4(4) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C5 C6 C7 N2 179.5(3) . . . . ?
C5 C6 C7 C2 -1.6(4) . . . . ?
C7 N2 C20 C21 86.3(3) . . . . ?
C7 N2 C20 C28 -94.1(3) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C8 N1 C1 C2 170.4(3) . . . . ?
C8 C9 C10 C11 -91.6(3) . . . . ?
C8 C9 C10 C12 144.6(3) . . . . ?
C8 C9 C13 C14 0.7(4) . . . . ?
C8 C16 C17 C18 91.6(3) . . . . ?
C8 C16 C17 C19 -144.3(3) . . . . ?
C9 C8 C16 C15 -0.3(4) . . . . ?
C9 C8 C16 C17 -178.6(3) . . . . ?
C9 C13 C14 C15 -1.0(4) . . . . ?
C10 C9 C13 C14 -176.9(3) . . . . ?
C13 C9 C10 C11 85.8(3) . . . . ?
C13 C9 C10 C12 -38.0(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C8 -0.1(4) . . . . ?
C14 C15 C16 C17 178.2(3) . . . . ?
C15 C16 C17 C18 -86.6(3) . . . . ?
C15 C16 C17 C19 37.5(4) . . . . ?
C16 C8 C9 C10 177.5(2) . . . . ?
C16 C8 C9 C13 0.0(4) . . . . ?
C20 N2 C7 C2 -163.2(2) . . . . ?
C20 N2 C7 C6 15.6(4) . . . . ?
C20 C21 C22 C23 136.8(3) . . . . ?
C20 C21 C22 C24 -99.5(3) . . . . ?
C20 C21 C25 C26 0.1(4) . . . . ?
C20 C28 C29 C30 110.2(3) . . . . ?
C20 C28 C29 C31 -126.6(3) . . . . ?
C21 C20 C28 C27 -0.3(4) . . . . ?
C21 C20 C28 C29 -178.9(3) . . . . ?
C21 C25 C26 C27 -0.1(5) . . . . ?
C22 C21 C25 C26 -178.1(3) . . . . ?
C25 C21 C22 C23 -45.0(4) . . . . ?
C25 C21 C22 C24 78.8(3) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C20 0.3(4) . . . . ?
C26 C27 C28 C29 179.0(3) . . . . ?
C27 C28 C29 C30 -68.4(4) . . . . ?
C27 C28 C29 C31 54.8(4) . . . . ?
C28 C20 C21 C22 178.3(3) . . . . ?
C28 C20 C21 C25 0.1(4) . . . . ?
C32 N4 B1 Mg1 118.9(2) . . . . ?
C32 N4 B1 N3 82.0(3) . . . . ?
C32 N4 B2 Mg1 -119.4(2) . . . . ?
C33 N4 B1 Mg1 -124.74(19) . . . . ?
C33 N4 B1 N3 -161.6(3) . . . . ?
C33 N4 B2 Mg1 124.8(2) . . . . ?
C34 N3 B1 Mg1 -123.8(2) . . . . ?
C34 N3 B1 N4 -67.4(3) . . . . ?
C35 N3 B1 Mg1 118.9(2) . . . . ?
C35 N3 B1 N4 175.3(2) . . . . ?
B1 N4 B2 Mg1 7.8(3) . . . . ?
B2 N4 B1 Mg1 -6.5(2) . . . . ?
B2 N4 B1 N3 -43.5(4) . . . . ?
####################################################################### 
# 
# 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_h12msh41
_database_code_depnum_ccdc_archive 'CCDC 1488815'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_audit_creation_date             2016-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        'Compound 7'
_chemical_formula_moiety         'C37 H56 B Ca N3 O'
_chemical_formula_sum            'C37 H56 B Ca N3 O'
_chemical_formula_weight         609.73
_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'
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3026(5)
_cell_length_b                   31.9329(16)
_cell_length_c                   11.9820(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.693(3)
_cell_angle_gamma                90
_cell_volume                     3687.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    89365
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.864
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24515
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         3.827
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3866
_reflns_number_total             5846
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       ?
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_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    'SIR2002 (Burla et al., 2007)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.062
_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)+(0.0332P)²+2.4630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          
;
low completeness a result of crystal movement at 
the latter stages of the experiment
;

_atom_sites_solution_hydrogens   mixed
_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 0.40813(6) 0.34150(2) 0.32382(5) 0.03274(17) Uani 1 1 d . . . . .
H1A H 0.375(3) 0.2686(9) 0.287(3) 0.061(9) Uiso 1 1 d . . . . .
H1B H 0.383(3) 0.2816(9) 0.448(3) 0.064(9) Uiso 1 1 d . . . . .
O1 O 0.64587(19) 0.32935(5) 0.42913(16) 0.0395(5) Uani 1 1 d . . . . .
N1 N 0.4156(2) 0.38316(7) 0.16789(18) 0.0301(5) Uani 1 1 d . . . . .
N2 N 0.3936(2) 0.41115(7) 0.39099(18) 0.0315(5) Uani 1 1 d . . . . .
N3 N 0.2032(3) 0.30340(7) 0.3068(2) 0.0468(7) Uani 1 1 d . . . . .
C1 C 0.4872(3) 0.41905(8) 0.1753(2) 0.0306(6) Uani 1 1 d . . . . .
C2 C 0.5361(3) 0.43268(8) 0.0830(2) 0.0359(7) Uani 1 1 d . . . . .
H2 H 0.5135 0.4165 0.0121 0.043 Uiso 1 1 calc R . . . .
C3 C 0.6138(3) 0.46805(9) 0.0934(3) 0.0411(7) Uani 1 1 d . . . . .
H3 H 0.6457 0.4755 0.0307 0.049 Uiso 1 1 calc R . . . .
C4 C 0.6475(3) 0.49359(9) 0.1943(3) 0.0442(8) Uani 1 1 d . . . . .
H4 H 0.7047 0.5175 0.2020 0.053 Uiso 1 1 calc R . . . .
C5 C 0.5970(3) 0.48349(9) 0.2812(3) 0.0406(7) Uani 1 1 d . . . . .
H5 H 0.6162 0.5015 0.3482 0.049 Uiso 1 1 calc R . . . .
C6 C 0.5162(3) 0.44690(8) 0.2756(2) 0.0329(7) Uani 1 1 d . . . . .
C7 C 0.4561(3) 0.44328(8) 0.3663(2) 0.0349(7) Uani 1 1 d . . . . .
H7 H 0.4628 0.4674 0.4145 0.042 Uiso 1 1 calc R . . . .
C8 C 0.3757(3) 0.35953(8) 0.0591(2) 0.0325(7) Uani 1 1 d . . . . .
C9 C 0.2364(3) 0.36183(9) -0.0195(2) 0.0389(7) Uani 1 1 d . . . . .
C10 C 0.1343(3) 0.39104(10) 0.0058(3) 0.0463(8) Uani 1 1 d . . . . .
H10 H 0.1507 0.3891 0.0931 0.056 Uiso 1 1 calc R . . . .
C11 C 0.1580(3) 0.43680(10) -0.0212(3) 0.0577(9) Uani 1 1 d . . . . .
H11A H 0.0951 0.4550 0.0020 0.087 Uiso 1 1 calc GR . . . .
H11B H 0.1396 0.4400 -0.1067 0.087 Uiso 1 1 calc GR . . . .
H11C H 0.2543 0.4447 0.0239 0.087 Uiso 1 1 calc GR . . . .
C12 C -0.0184(3) 0.37952(13) -0.0616(3) 0.0707(11) Uani 1 1 d . . . . .
H12A H -0.0781 0.3962 -0.0305 0.106 Uiso 1 1 calc GR . . . .
H12B H -0.0324 0.3497 -0.0505 0.106 Uiso 1 1 calc GR . . . .
H12C H -0.0420 0.3854 -0.1468 0.106 Uiso 1 1 calc GR . . . .
C13 C 0.1968(3) 0.33637(10) -0.1205(3) 0.0462(8) Uani 1 1 d . . . . .
H13 H 0.1034 0.3373 -0.1742 0.055 Uiso 1 1 calc R . . . .
C14 C 0.2886(4) 0.30993(10) -0.1450(3) 0.0493(8) Uani 1 1 d . . . . .
H14 H 0.2589 0.2934 -0.2154 0.059 Uiso 1 1 calc R . . . .
C15 C 0.4232(3) 0.30754(8) -0.0675(3) 0.0424(8) Uani 1 1 d . . . . .
H15 H 0.4860 0.2890 -0.0844 0.051 Uiso 1 1 calc R . . . .
C16 C 0.4697(3) 0.33194(8) 0.0359(2) 0.0341(7) Uani 1 1 d . . . . .
C17 C 0.6203(3) 0.32873(8) 0.1179(2) 0.0369(7) Uani 1 1 d . . . . .
H17 H 0.6340 0.3487 0.1853 0.044 Uiso 1 1 calc R . . . .
C18 C 0.6557(3) 0.28495(9) 0.1714(3) 0.0512(8) Uani 1 1 d . . . . .
H18A H 0.7502 0.2849 0.2304 0.077 Uiso 1 1 calc GR . . . .
H18B H 0.6495 0.2648 0.1080 0.077 Uiso 1 1 calc GR . . . .
H18C H 0.5901 0.2770 0.2104 0.077 Uiso 1 1 calc GR . . . .
C19 C 0.7209(3) 0.34133(10) 0.0557(3) 0.0471(8) Uani 1 1 d . . . . .
H19A H 0.8159 0.3413 0.1137 0.071 Uiso 1 1 calc GR . . . .
H19B H 0.6975 0.3695 0.0218 0.071 Uiso 1 1 calc GR . . . .
H19C H 0.7139 0.3213 -0.0082 0.071 Uiso 1 1 calc GR . . . .
C20 C 0.3206(3) 0.41662(8) 0.4728(2) 0.0343(7) Uani 1 1 d . . . . .
C21 C 0.3808(3) 0.40160(8) 0.5900(2) 0.0377(7) Uani 1 1 d . . . . .
C22 C 0.5299(3) 0.38645(10) 0.6383(3) 0.0454(8) Uani 1 1 d . . . . .
H22 H 0.5588 0.3809 0.5683 0.054 Uiso 1 1 calc R . . . .
C23 C 0.6229(4) 0.42050(13) 0.7113(4) 0.1048(16) Uani 1 1 d . . . . .
H23A H 0.7198 0.4113 0.7367 0.157 Uiso 1 1 calc GR . . . .
H23B H 0.5985 0.4264 0.7817 0.157 Uiso 1 1 calc GR . . . .
H23C H 0.6109 0.4459 0.6630 0.157 Uiso 1 1 calc GR . . . .
C24 C 0.5499(4) 0.34628(11) 0.7090(3) 0.0740(11) Uani 1 1 d . . . . .
H24A H 0.6466 0.3372 0.7321 0.111 Uiso 1 1 calc GR . . . .
H24B H 0.4888 0.3246 0.6600 0.111 Uiso 1 1 calc GR . . . .
H24C H 0.5271 0.3510 0.7808 0.111 Uiso 1 1 calc GR . . . .
C25 C 0.3018(3) 0.40308(9) 0.6632(3) 0.0424(8) Uani 1 1 d . . . . .
H25 H 0.3397 0.3927 0.7425 0.051 Uiso 1 1 calc R . . . .
C26 C 0.1697(3) 0.41934(9) 0.6227(3) 0.0474(8) Uani 1 1 d . . . . .
H26 H 0.1170 0.4199 0.6737 0.057 Uiso 1 1 calc R . . . .
C27 C 0.1137(3) 0.43475(10) 0.5084(3) 0.0477(8) Uani 1 1 d . . . . .
H27 H 0.0231 0.4465 0.4821 0.057 Uiso 1 1 calc R . . . .
C28 C 0.1865(3) 0.43352(9) 0.4307(2) 0.0398(7) Uani 1 1 d . . . . .
C29 C 0.1193(3) 0.45067(11) 0.3049(3) 0.0550(9) Uani 1 1 d . . . . .
H29 H 0.1824 0.4443 0.2601 0.066 Uiso 1 1 calc R . . . .
C30 C 0.1044(5) 0.49804(13) 0.3075(4) 0.0939(14) Uani 1 1 d . . . . .
H30A H 0.0716 0.5089 0.2257 0.141 Uiso 1 1 calc GR . . . .
H30B H 0.1946 0.5105 0.3527 0.141 Uiso 1 1 calc GR . . . .
H30C H 0.0375 0.5052 0.3457 0.141 Uiso 1 1 calc GR . . . .
C31 C -0.0198(4) 0.42986(13) 0.2388(3) 0.0801(12) Uani 1 1 d . . . . .
H31A H -0.0591 0.4414 0.1580 0.120 Uiso 1 1 calc GR . . . .
H31B H -0.0835 0.4352 0.2816 0.120 Uiso 1 1 calc GR . . . .
H31C H -0.0064 0.3996 0.2343 0.120 Uiso 1 1 calc GR . . . .
C32 C 0.1061(4) 0.29309(11) 0.1856(3) 0.0685(10) Uani 1 1 d . . . . .
H32A H 0.0568 0.2671 0.1884 0.103 Uiso 1 1 calc GR . . . .
H32B H 0.1583 0.2895 0.1319 0.103 Uiso 1 1 calc GR . . . .
H32C H 0.0390 0.3159 0.1562 0.103 Uiso 1 1 calc GR . . . .
C33 C 0.1235(4) 0.31100(12) 0.3844(4) 0.0800(12) Uani 1 1 d . . . . .
H33A H 0.0689 0.2860 0.3860 0.120 Uiso 1 1 calc GR . . . .
H33B H 0.0610 0.3348 0.3538 0.120 Uiso 1 1 calc GR . . . .
H33C H 0.1871 0.3172 0.4653 0.120 Uiso 1 1 calc GR . . . .
C34 C 0.7579(3) 0.35865(10) 0.4444(3) 0.0477(8) Uani 1 1 d . . . . .
H34A H 0.7261 0.3878 0.4471 0.057 Uiso 1 1 calc R . . . .
H34B H 0.7936 0.3562 0.3780 0.057 Uiso 1 1 calc R . . . .
C35 C 0.8676(3) 0.34692(11) 0.5606(3) 0.0626(10) Uani 1 1 d . . . . .
H35A H 0.8494 0.3598 0.6288 0.075 Uiso 1 1 calc R . . . .
H35B H 0.9609 0.3555 0.5628 0.075 Uiso 1 1 calc R . . . .
C36 C 0.8548(4) 0.29983(12) 0.5617(3) 0.0718(11) Uani 1 1 d . . . . .
H36A H 0.9093 0.2864 0.5181 0.086 Uiso 1 1 calc R . . . .
H36B H 0.8869 0.2890 0.6444 0.086 Uiso 1 1 calc R . . . .
C37 C 0.7033(3) 0.29209(9) 0.5003(3) 0.0497(8) Uani 1 1 d . . . . .
H37A H 0.6883 0.2671 0.4482 0.060 Uiso 1 1 calc R . . . .
H37B H 0.6580 0.2873 0.5595 0.060 Uiso 1 1 calc R . . . .
B1 B 0.3142(5) 0.26925(13) 0.3544(4) 0.0570(11) Uani 1 1 d . . . . .
H1C H 0.276(3) 0.2378(10) 0.360(3) 0.069(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 H1A 2.37(3) . ?
Ca1 H1B 2.49(3) . ?
Ca1 O1 2.3575(19) . ?
Ca1 N1 2.317(2) . ?
Ca1 N2 2.388(2) . ?
Ca1 N3 2.382(2) . ?
Ca1 C8 3.123(3) . ?
Ca1 B1 2.578(4) . ?
O1 C34 1.446(3) . ?
O1 C37 1.461(3) . ?
N1 C1 1.349(3) . ?
N1 C8 1.435(3) . ?
N2 C7 1.299(3) . ?
N2 C20 1.441(3) . ?
N3 C32 1.481(4) . ?
N3 C33 1.461(4) . ?
N3 B1 1.537(5) . ?
C1 C2 1.436(4) . ?
C1 C6 1.439(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.422(4) . ?
C6 C7 1.433(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(4) . ?
C8 C16 1.408(4) . ?
C9 C10 1.515(4) . ?
C9 C13 1.394(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.535(4) . ?
C10 C12 1.537(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.374(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(4) . ?
C16 C17 1.519(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.528(4) . ?
C17 C19 1.529(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.405(4) . ?
C20 C28 1.400(4) . ?
C21 C22 1.516(4) . ?
C21 C25 1.393(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.507(5) . ?
C22 C24 1.510(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(4) . ?
C28 C29 1.522(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.522(5) . ?
C29 C31 1.523(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.498(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.510(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.492(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
B1 H1A 1.19(3) . ?
B1 H1B 1.17(3) . ?
B1 H1C 1.09(3) . ?

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
H1A Ca1 H1B 47.3(9) . . ?
O1 Ca1 H1A 89.5(7) . . ?
O1 Ca1 H1B 82.0(7) . . ?
O1 Ca1 N2 98.61(7) . . ?
O1 Ca1 N3 133.12(8) . . ?
O1 Ca1 C8 106.97(7) . . ?
O1 Ca1 B1 98.50(11) . . ?
N1 Ca1 H1A 117.1(7) . . ?
N1 Ca1 H1B 164.3(7) . . ?
N1 Ca1 O1 101.65(7) . . ?
N1 Ca1 N2 76.16(7) . . ?
N1 Ca1 N3 120.34(8) . . ?
N1 Ca1 C8 25.49(7) . . ?
N1 Ca1 B1 138.57(12) . . ?
N2 Ca1 H1A 162.9(7) . . ?
N2 Ca1 H1B 118.7(7) . . ?
N2 Ca1 C8 99.99(7) . . ?
N2 Ca1 B1 135.60(12) . . ?
N3 Ca1 H1A 54.5(7) . . ?
N3 Ca1 H1B 52.0(7) . . ?
N3 Ca1 N2 110.21(8) . . ?
N3 Ca1 C8 103.52(8) . . ?
N3 Ca1 B1 35.83(11) . . ?
C8 Ca1 H1A 91.9(7) . . ?
C8 Ca1 H1B 138.8(7) . . ?
B1 Ca1 H1A 27.4(7) . . ?
B1 Ca1 H1B 26.5(7) . . ?
B1 Ca1 C8 113.50(12) . . ?
C34 O1 Ca1 126.37(15) . . ?
C34 O1 C37 108.2(2) . . ?
C37 O1 Ca1 125.18(16) . . ?
C1 N1 Ca1 127.43(16) . . ?
C1 N1 C8 118.8(2) . . ?
C8 N1 Ca1 110.49(15) . . ?
C7 N2 Ca1 124.32(18) . . ?
C7 N2 C20 118.6(2) . . ?
C20 N2 Ca1 116.85(16) . . ?
C32 N3 Ca1 117.95(19) . . ?
C32 N3 B1 111.3(3) . . ?
C33 N3 Ca1 122.7(2) . . ?
C33 N3 C32 108.9(3) . . ?
C33 N3 B1 113.2(3) . . ?
B1 N3 Ca1 79.03(19) . . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 C6 121.9(2) . . ?
C2 C1 C6 115.5(2) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C7 115.6(2) . . ?
C7 C6 C1 124.4(2) . . ?
N2 C7 C6 128.1(2) . . ?
N2 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
N1 C8 Ca1 44.03(11) . . ?
C9 C8 Ca1 113.94(17) . . ?
C9 C8 N1 118.4(2) . . ?
C16 C8 Ca1 104.56(16) . . ?
C16 C8 N1 120.9(2) . . ?
C16 C8 C9 120.5(2) . . ?
C8 C9 C10 120.8(2) . . ?
C13 C9 C8 117.7(3) . . ?
C13 C9 C10 121.5(3) . . ?
C9 C10 H10 107.4 . . ?
C9 C10 C11 111.7(2) . . ?
C9 C10 C12 113.7(3) . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 109.0(3) . . ?
C12 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 119.0 . . ?
C14 C13 C9 122.1(3) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C8 C16 C17 122.1(2) . . ?
C15 C16 C8 118.7(3) . . ?
C15 C16 C17 119.2(3) . . ?
C16 C17 H17 107.4 . . ?
C16 C17 C18 111.8(2) . . ?
C16 C17 C19 112.4(2) . . ?
C18 C17 H17 107.4 . . ?
C18 C17 C19 110.1(2) . . ?
C19 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N2 119.1(2) . . ?
C28 C20 N2 119.2(2) . . ?
C28 C20 C21 121.5(3) . . ?
C20 C21 C22 121.4(2) . . ?
C25 C21 C20 117.9(3) . . ?
C25 C21 C22 120.6(3) . . ?
C21 C22 H22 107.3 . . ?
C23 C22 C21 110.0(3) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C24 110.8(3) . . ?
C24 C22 C21 113.8(3) . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 119.5 . . ?
C26 C25 C21 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C20 C28 C29 122.7(3) . . ?
C27 C28 C20 117.9(3) . . ?
C27 C28 C29 119.3(3) . . ?
C28 C29 H29 107.7 . . ?
C28 C29 C30 110.6(3) . . ?
C28 C29 C31 111.9(3) . . ?
C30 C29 H29 107.7 . . ?
C30 C29 C31 111.2(3) . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 H34A 110.7 . . ?
O1 C34 H34B 110.7 . . ?
O1 C34 C35 105.2(2) . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
C34 C35 H35A 111.3 . . ?
C34 C35 H35B 111.3 . . ?
C34 C35 C36 102.6(3) . . ?
H35A C35 H35B 109.2 . . ?
C36 C35 H35A 111.3 . . ?
C36 C35 H35B 111.3 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 C35 103.9(3) . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
O1 C37 C36 106.9(2) . . ?
O1 C37 H37A 110.3 . . ?
O1 C37 H37B 110.3 . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
Ca1 B1 H1A 66.7(14) . . ?
Ca1 B1 H1B 72.7(14) . . ?
Ca1 B1 H1C 174.6(16) . . ?
H1A B1 H1B 112(2) . . ?
H1A B1 H1C 108(2) . . ?
H1B B1 H1C 111(2) . . ?
N3 B1 Ca1 65.14(16) . . ?
N3 B1 H1A 105.3(14) . . ?
N3 B1 H1B 103.7(15) . . ?
N3 B1 H1C 116.0(16) . . ?

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
Ca1 O1 C34 C35 151.6(2) . . . . ?
Ca1 O1 C37 C36 -173.6(2) . . . . ?
Ca1 N1 C1 C2 151.6(2) . . . . ?
Ca1 N1 C1 C6 -30.2(3) . . . . ?
Ca1 N1 C8 C9 96.0(2) . . . . ?
Ca1 N1 C8 C16 -78.7(2) . . . . ?
Ca1 N2 C7 C6 16.2(4) . . . . ?
Ca1 N2 C20 C21 70.6(3) . . . . ?
Ca1 N2 C20 C28 -104.0(2) . . . . ?
Ca1 C8 C9 C10 53.7(3) . . . . ?
Ca1 C8 C9 C13 -126.3(2) . . . . ?
Ca1 C8 C16 C15 131.0(2) . . . . ?
Ca1 C8 C16 C17 -50.5(3) . . . . ?
O1 C34 C35 C36 35.3(3) . . . . ?
N1 C1 C2 C3 -177.0(3) . . . . ?
N1 C1 C6 C5 177.5(2) . . . . ?
N1 C1 C6 C7 -10.0(4) . . . . ?
N1 C8 C9 C10 4.5(4) . . . . ?
N1 C8 C9 C13 -175.4(2) . . . . ?
N1 C8 C16 C15 175.8(2) . . . . ?
N1 C8 C16 C17 -5.8(4) . . . . ?
N2 C20 C21 C22 10.3(4) . . . . ?
N2 C20 C21 C25 -173.0(2) . . . . ?
N2 C20 C28 C27 174.0(2) . . . . ?
N2 C20 C28 C29 -6.5(4) . . . . ?
C1 N1 C8 Ca1 161.0(3) . . . . ?
C1 N1 C8 C9 -103.0(3) . . . . ?
C1 N1 C8 C16 82.3(3) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C1 C6 C7 N2 16.8(4) . . . . ?
C2 C1 C6 C5 -4.3(4) . . . . ?
C2 C1 C6 C7 168.2(2) . . . . ?
C2 C3 C4 C5 -2.4(4) . . . . ?
C3 C4 C5 C6 2.9(4) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C7 -172.5(3) . . . . ?
C5 C6 C7 N2 -170.4(3) . . . . ?
C6 C1 C2 C3 4.8(4) . . . . ?
C7 N2 C20 C21 -103.9(3) . . . . ?
C7 N2 C20 C28 81.4(3) . . . . ?
C8 N1 C1 C2 -5.7(4) . . . . ?
C8 N1 C1 C6 172.4(2) . . . . ?
C8 C9 C10 C11 75.6(3) . . . . ?
C8 C9 C10 C12 -160.5(3) . . . . ?
C8 C9 C13 C14 -0.5(4) . . . . ?
C8 C16 C17 C18 118.1(3) . . . . ?
C8 C16 C17 C19 -117.5(3) . . . . ?
C9 C8 C16 C15 1.2(4) . . . . ?
C9 C8 C16 C17 179.7(2) . . . . ?
C9 C13 C14 C15 1.2(4) . . . . ?
C10 C9 C13 C14 179.6(3) . . . . ?
C13 C9 C10 C11 -104.5(3) . . . . ?
C13 C9 C10 C12 19.4(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C8 -0.5(4) . . . . ?
C14 C15 C16 C17 -179.0(3) . . . . ?
C15 C16 C17 C18 -63.4(3) . . . . ?
C15 C16 C17 C19 61.0(3) . . . . ?
C16 C8 C9 C10 179.2(2) . . . . ?
C16 C8 C9 C13 -0.8(4) . . . . ?
C20 N2 C7 C6 -169.7(3) . . . . ?
C20 C21 C22 C23 98.7(3) . . . . ?
C20 C21 C22 C24 -136.3(3) . . . . ?
C20 C21 C25 C26 -1.0(4) . . . . ?
C20 C28 C29 C30 -110.8(3) . . . . ?
C20 C28 C29 C31 124.7(3) . . . . ?
C21 C20 C28 C27 -0.5(4) . . . . ?
C21 C20 C28 C29 179.0(3) . . . . ?
C21 C25 C26 C27 -0.4(4) . . . . ?
C22 C21 C25 C26 175.7(3) . . . . ?
C25 C21 C22 C23 -77.8(4) . . . . ?
C25 C21 C22 C24 47.1(4) . . . . ?
C25 C26 C27 C28 1.4(5) . . . . ?
C26 C27 C28 C20 -1.0(4) . . . . ?
C26 C27 C28 C29 179.5(3) . . . . ?
C27 C28 C29 C30 68.7(4) . . . . ?
C27 C28 C29 C31 -55.8(4) . . . . ?
C28 C20 C21 C22 -175.2(3) . . . . ?
C28 C20 C21 C25 1.5(4) . . . . ?
C32 N3 B1 Ca1 115.9(2) . . . . ?
C33 N3 B1 Ca1 -121.1(2) . . . . ?
C34 O1 C37 C36 1.0(3) . . . . ?
C34 C35 C36 C37 -34.2(4) . . . . ?
C35 C36 C37 O1 21.0(4) . . . . ?
C37 O1 C34 C35 -22.9(3) . . . . ?

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

####################################################################### 
# 
# 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_h12msh45
_database_code_depnum_ccdc_archive 'CCDC 1488816'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_audit_creation_date             2016-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        'Compound 9'
_chemical_formula_moiety         'C37 H66 B2 Ca N4 O'
_chemical_formula_sum            'C37 H66 B2 Ca N4 O'
_chemical_formula_weight         644.63
_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'
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3115(2)
_cell_length_b                   18.1303(3)
_cell_length_c                   18.4090(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.9010(10)
_cell_angle_gamma                90
_cell_volume                     4034.95(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47226
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         3.683
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'

_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7263
_reflns_number_total             9193
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       ?
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_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    'SIR2002 (Burla et al., 2007)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         9193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.036
_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)+(0.0576P)²+1.0969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          
;
C31 and C32 in the THF ligand are disordered over two sites in the 
ratio 60:40.
All hydrogen atoms bonded to B1 and B2 have been 
located and freely refined. 

;
_atom_sites_solution_hydrogens   mixed
_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 0.19170(2) 0.18817(2) 0.96353(2) 0.02546(8) Uani 1 1 d . . . . .
H2D H 0.1107(12) 0.1825(8) 1.0694(8) 0.030(4) Uiso 1 1 d . . . . .
H2E H 0.1588(13) 0.0871(8) 1.0526(9) 0.034(4) Uiso 1 1 d . . . . .
H1A H 0.3172(13) 0.2317(9) 1.0771(9) 0.037(4) Uiso 1 1 d . . . . .
O1 O 0.00703(8) 0.14590(6) 0.91412(6) 0.0398(2) Uani 1 1 d . . . . .
N1 N 0.14426(9) 0.31616(6) 0.94529(6) 0.0255(2) Uani 1 1 d . . . . .
N2 N 0.23529(9) 0.21032(6) 0.84547(6) 0.0280(2) Uani 1 1 d . . . . .
N3 N 0.36139(9) 0.12854(7) 1.03209(6) 0.0332(3) Uani 1 1 d . . . . .
N4 N 0.25893(10) 0.14810(6) 1.14720(6) 0.0329(3) Uani 1 1 d . . . . .
C1 C 0.11001(10) 0.34838(7) 0.88075(7) 0.0273(3) Uani 1 1 d . . . . .
C2 C 0.06001(14) 0.42515(8) 0.87541(8) 0.0379(3) Uani 1 1 d . . . . .
H2A H -0.0205 0.4215 0.8603 0.057 Uiso 1 1 calc GR . . . .
H2B H 0.0900 0.4540 0.8387 0.057 Uiso 1 1 calc GR . . . .
H2C H 0.0782 0.4495 0.9237 0.057 Uiso 1 1 calc GR . . . .
C3 C 0.11550(11) 0.31580(7) 0.81165(7) 0.0294(3) Uani 1 1 d . . . . .
H3 H 0.0705 0.3386 0.7701 0.035 Uiso 1 1 calc R . . . .
C4 C 0.17687(11) 0.25524(7) 0.79500(7) 0.0288(3) Uani 1 1 d . . . . .
C5 C 0.17142(13) 0.24023(9) 0.71304(8) 0.0412(4) Uani 1 1 d . . . . .
H5A H 0.2435 0.2225 0.7052 0.062 Uiso 1 1 calc GR . . . .
H5B H 0.1523 0.2858 0.6850 0.062 Uiso 1 1 calc GR . . . .
H5C H 0.1149 0.2027 0.6962 0.062 Uiso 1 1 calc GR . . . .
C6 C 0.14754(11) 0.35734(7) 1.01234(7) 0.0271(3) Uani 1 1 d . . . . .
C7 C 0.05442(12) 0.36271(7) 1.04632(8) 0.0321(3) Uani 1 1 d . . . . .
C8 C -0.05873(13) 0.33277(9) 1.01130(9) 0.0424(4) Uani 1 1 d . . . . .
H8 H -0.0514 0.3059 0.9650 0.051 Uiso 1 1 calc R . . . .
C9 C -0.10486(16) 0.27920(10) 1.06174(13) 0.0626(5) Uani 1 1 d . . . . .
H9A H -0.0522 0.2388 1.0759 0.094 Uiso 1 1 calc GR . . . .
H9B H -0.1754 0.2591 1.0355 0.094 Uiso 1 1 calc GR . . . .
H9C H -0.1166 0.3052 1.1063 0.094 Uiso 1 1 calc GR . . . .
C10 C -0.14338(15) 0.39563(11) 0.99031(12) 0.0576(5) Uani 1 1 d . . . . .
H10A H -0.2124 0.3754 0.9620 0.086 Uiso 1 1 calc GR . . . .
H10B H -0.1134 0.4322 0.9602 0.086 Uiso 1 1 calc GR . . . .
H10C H -0.1581 0.4191 1.0354 0.086 Uiso 1 1 calc GR . . . .
C11 C 0.06643(14) 0.39857(8) 1.11439(8) 0.0398(3) Uani 1 1 d . . . . .
H11 H 0.0045 0.4024 1.1381 0.048 Uiso 1 1 calc R . . . .
C12 C 0.16615(15) 0.42846(9) 1.14786(8) 0.0451(4) Uani 1 1 d . . . . .
H12 H 0.1724 0.4528 1.1942 0.054 Uiso 1 1 calc R . . . .
C13 C 0.25694(14) 0.42318(8) 1.11438(8) 0.0419(4) Uani 1 1 d . . . . .
H13 H 0.3252 0.4442 1.1379 0.050 Uiso 1 1 calc R . . . .
C14 C 0.25033(12) 0.38751(7) 1.04665(7) 0.0316(3) Uani 1 1 d . . . . .
C15 C 0.35016(12) 0.38251(8) 1.00962(8) 0.0361(3) Uani 1 1 d . . . . .
H15 H 0.3412 0.3369 0.9785 0.043 Uiso 1 1 calc R . . . .
C16 C 0.45980(14) 0.37552(10) 1.06415(10) 0.0488(4) Uani 1 1 d . . . . .
H16A H 0.4758 0.4219 1.0915 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.5192 0.3649 1.0370 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.4547 0.3353 1.0990 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.35456(15) 0.44786(11) 0.95771(10) 0.0534(4) Uani 1 1 d . . . . .
H17A H 0.2866 0.4491 0.9201 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.4185 0.4425 0.9335 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.3613 0.4938 0.9862 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.31634(12) 0.16337(8) 0.82316(7) 0.0322(3) Uani 1 1 d . . . . .
C19 C 0.42059(13) 0.19306(9) 0.81799(8) 0.0387(3) Uani 1 1 d . . . . .
C20 C 0.44749(14) 0.27438(10) 0.83174(11) 0.0520(4) Uani 1 1 d . . . . .
H20 H 0.3909 0.2956 0.8582 0.062 Uiso 1 1 calc R . . . .
C21 C 0.56150(17) 0.28742(13) 0.87993(12) 0.0658(5) Uani 1 1 d . . . . .
H21A H 0.5692 0.2572 0.9247 0.099 Uiso 1 1 calc GR . . . .
H21B H 0.5692 0.3396 0.8938 0.099 Uiso 1 1 calc GR . . . .
H21C H 0.6191 0.2738 0.8522 0.099 Uiso 1 1 calc GR . . . .
C22 C 0.44126(19) 0.31696(12) 0.75955(15) 0.0780(7) Uani 1 1 d . . . . .
H22A H 0.4886 0.2930 0.7293 0.117 Uiso 1 1 calc GR . . . .
H22B H 0.4665 0.3677 0.7706 0.117 Uiso 1 1 calc GR . . . .
H22C H 0.3647 0.3175 0.7324 0.117 Uiso 1 1 calc GR . . . .
C23 C 0.50099(14) 0.14531(11) 0.80043(9) 0.0494(4) Uani 1 1 d . . . . .
H23 H 0.5707 0.1647 0.7949 0.059 Uiso 1 1 calc R . . . .
C24 C 0.48156(16) 0.07102(11) 0.79095(9) 0.0528(5) Uani 1 1 d . . . . .
H24 H 0.5380 0.0396 0.7799 0.063 Uiso 1 1 calc R . . . .
C25 C 0.38135(16) 0.04215(10) 0.79740(9) 0.0481(4) Uani 1 1 d . . . . .
H25 H 0.3692 -0.0094 0.7913 0.058 Uiso 1 1 calc R . . . .
C26 C 0.29615(13) 0.08732(8) 0.81286(8) 0.0385(3) Uani 1 1 d . . . . .
C27 C 0.18404(15) 0.05392(9) 0.81388(10) 0.0488(4) Uani 1 1 d . . . . .
H27 H 0.1351 0.0944 0.8257 0.059 Uiso 1 1 calc R . . . .
C28 C 0.1319(2) 0.02356(14) 0.73740(13) 0.0841(8) Uani 1 1 d . . . . .
H28A H 0.1343 0.0615 0.6998 0.126 Uiso 1 1 calc GR . . . .
H28B H 0.0548 0.0098 0.7371 0.126 Uiso 1 1 calc GR . . . .
H28C H 0.1732 -0.0199 0.7265 0.126 Uiso 1 1 calc GR . . . .
C29 C 0.18587(19) -0.00564(12) 0.87185(12) 0.0657(5) Uani 1 1 d . . . . .
H29A H 0.2356 -0.0454 0.8630 0.099 Uiso 1 1 calc GR . . . .
H29B H 0.1111 -0.0254 0.8690 0.099 Uiso 1 1 calc GR . . . .
H29C H 0.2121 0.0153 0.9211 0.099 Uiso 1 1 calc GR . . . .
C30 C -0.06321(14) 0.09779(10) 0.94811(11) 0.0536(5) Uani 1 1 d . . . . .
H30A H -0.0506 0.1057 1.0023 0.064 Uiso 0.6 1 calc R . P A 1
H30B H -0.0485 0.0454 0.9384 0.064 Uiso 0.6 1 calc R . P A 1
H30C H -0.0689 0.1163 0.9979 0.064 Uiso 0.4 1 calc R . P B 2
H30D H -0.0323 0.0472 0.9532 0.064 Uiso 0.4 1 calc R . P B 2
C33 C -0.05696(13) 0.17179(11) 0.84486(10) 0.0525(5) Uani 1 1 d . . . . .
H33A H -0.0458 0.1392 0.8037 0.063 Uiso 0.6 1 calc R . P C 1
H33B H -0.0346 0.2225 0.8343 0.063 Uiso 0.6 1 calc R . P C 1
H33C H -0.0152 0.1648 0.8044 0.063 Uiso 0.4 1 calc R . P D 2
H33D H -0.0743 0.2249 0.8482 0.063 Uiso 0.4 1 calc R . P D 2
C34 C 0.24399(16) 0.21093(10) 1.19651(9) 0.0506(4) Uani 1 1 d . . . . .
H34A H 0.1910 0.1971 1.2277 0.076 Uiso 1 1 calc GR . . . .
H34B H 0.2160 0.2539 1.1664 0.076 Uiso 1 1 calc GR . . . .
H34C H 0.3152 0.2232 1.2279 0.076 Uiso 1 1 calc GR . . . .
C35 C 0.29792(14) 0.08508(10) 1.19690(9) 0.0461(4) Uani 1 1 d . . . . .
H35A H 0.3695 0.0974 1.2279 0.069 Uiso 1 1 calc GR . . . .
H35B H 0.3061 0.0413 1.1671 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.2439 0.0749 1.2285 0.069 Uiso 1 1 calc GR . . . .
C36 C 0.38749(15) 0.05021(9) 1.04445(9) 0.0468(4) Uani 1 1 d . . . . .
H36A H 0.4052 0.0286 0.9993 0.070 Uiso 1 1 calc GR . . . .
H36B H 0.3236 0.0247 1.0573 0.070 Uiso 1 1 calc GR . . . .
H36C H 0.4512 0.0449 1.0850 0.070 Uiso 1 1 calc GR . . . .
C37 C 0.45240(13) 0.16230(11) 1.00280(9) 0.0491(4) Uani 1 1 d . . . . .
H37A H 0.5202 0.1606 1.0405 0.074 Uiso 1 1 calc GR . . . .
H37B H 0.4340 0.2137 0.9894 0.074 Uiso 1 1 calc GR . . . .
H37C H 0.4639 0.1351 0.9589 0.074 Uiso 1 1 calc GR . . . .
B1 B 0.34891(14) 0.17498(9) 1.10076(9) 0.0333(3) Uani 1 1 d . . . . .
H1B H 0.4250(14) 0.1808(9) 1.1410(9) 0.043(5) Uiso 1 1 d . . . . .
B2 B 0.14299(13) 0.12922(10) 1.09661(9) 0.0339(3) Uani 1 1 d . . . . .
H2F H 0.0839(14) 0.1061(9) 1.1315(10) 0.045(5) Uiso 1 1 d . . . . .
C31 C -0.1781(6) 0.1184(4) 0.9132(4) 0.0610(17) Uani 0.6 1 d . . P E 1
H31A H -0.2202 0.0739 0.8932 0.073 Uiso 0.6 1 calc R . P E 1
H31B H -0.2162 0.1415 0.9501 0.073 Uiso 0.6 1 calc R . P E 1
C32 C -0.1715(2) 0.1704(2) 0.8533(2) 0.0501(7) Uani 0.6 1 d . . P E 1
H32A H -0.2196 0.1540 0.8068 0.060 Uiso 0.6 1 calc R . P E 1
H32B H -0.1955 0.2201 0.8659 0.060 Uiso 0.6 1 calc R . P E 1
C31A C -0.1769(11) 0.0977(7) 0.8974(7) 0.090(5) Uani 0.4 1 d . . P E 2
H31C H -0.2061 0.0469 0.8894 0.108 Uiso 0.4 1 calc R . P E 2
H31D H -0.2302 0.1279 0.9187 0.108 Uiso 0.4 1 calc R . P E 2
C32A C -0.1582(4) 0.1285(3) 0.8309(3) 0.0587(14) Uani 0.4 1 d . . P E 2
H32C H -0.2214 0.1603 0.8093 0.070 Uiso 0.4 1 calc R . P E 2
H32D H -0.1519 0.0887 0.7951 0.070 Uiso 0.4 1 calc R . P E 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 H2D 2.354(15) . ?
Ca1 H2E 2.543(15) . ?
Ca1 H1A 2.481(16) . ?
Ca1 O1 2.4086(10) . ?
Ca1 N1 2.4008(11) . ?
Ca1 N2 2.3694(11) . ?
Ca1 N3 2.4758(11) . ?
Ca1 B1 2.8872(16) . ?
Ca1 B2 2.8390(17) . ?
O1 C30 1.4508(19) . ?
O1 C33 1.4447(18) . ?
N1 C1 1.3197(16) . ?
N1 C6 1.4366(16) . ?
N2 C4 1.3382(17) . ?
N2 C18 1.4296(17) . ?
N3 C36 1.4643(19) . ?
N3 C37 1.466(2) . ?
N3 B1 1.550(2) . ?
N4 C34 1.490(2) . ?
N4 C35 1.4855(18) . ?
N4 B1 1.598(2) . ?
N4 B2 1.587(2) . ?
C1 C2 1.5176(18) . ?
C1 C3 1.4156(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.3992(19) . ?
C4 C5 1.5221(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.409(2) . ?
C6 C14 1.4133(19) . ?
C7 C8 1.520(2) . ?
C7 C11 1.394(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.526(2) . ?
C8 C10 1.543(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.376(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(2) . ?
C14 C15 1.517(2) . ?
C15 H15 1.0000 . ?
C15 C16 1.528(2) . ?
C15 C17 1.530(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.412(2) . ?
C18 C26 1.408(2) . ?
C19 C20 1.522(2) . ?
C19 C23 1.398(2) . ?
C20 H20 1.0000 . ?
C20 C21 1.530(3) . ?
C20 C22 1.526(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.373(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(2) . ?
C26 C27 1.511(2) . ?
C27 H27 1.0000 . ?
C27 C28 1.535(3) . ?
C27 C29 1.515(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C31 1.486(8) . ?
C30 C31A 1.529(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C32 1.448(3) . ?
C33 C32A 1.455(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
B1 H1A 1.155(16) . ?
B1 H1B 1.084(17) . ?
B2 H2D 1.125(15) . ?
B2 H2E 1.157(15) . ?
B2 H2F 1.138(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.464(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.403(15) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H2D Ca1 H2E 44.8(5) . . ?
H2D Ca1 H1A 67.0(5) . . ?
H2E Ca1 H1A 80.5(5) . . ?
O1 Ca1 H2D 77.4(4) . . ?
O1 Ca1 H2E 76.1(4) . . ?
O1 Ca1 H1A 144.3(4) . . ?
O1 Ca1 N3 134.33(4) . . ?
O1 Ca1 B1 137.12(4) . . ?
O1 Ca1 B2 82.40(4) . . ?
N1 Ca1 H2D 91.6(4) . . ?
N1 Ca1 H2E 136.3(4) . . ?
N1 Ca1 H1A 84.7(4) . . ?
N1 Ca1 O1 93.87(4) . . ?
N1 Ca1 N3 130.76(4) . . ?
N1 Ca1 B1 107.91(4) . . ?
N1 Ca1 B2 113.52(4) . . ?
N2 Ca1 H2D 166.4(4) . . ?
N2 Ca1 H2E 143.6(4) . . ?
N2 Ca1 H1A 120.4(4) . . ?
N2 Ca1 O1 93.95(4) . . ?
N2 Ca1 N1 78.42(4) . . ?
N2 Ca1 N3 103.06(4) . . ?
N2 Ca1 B1 125.87(4) . . ?
N2 Ca1 B2 167.64(5) . . ?
N3 Ca1 H2D 90.4(4) . . ?
N3 Ca1 H2E 65.1(3) . . ?
N3 Ca1 H1A 51.6(4) . . ?
N3 Ca1 B1 32.47(4) . . ?
N3 Ca1 B2 72.01(4) . . ?
B1 Ca1 H2D 65.8(4) . . ?
B1 Ca1 H2E 62.5(3) . . ?
B1 Ca1 H1A 23.3(4) . . ?
B2 Ca1 H2D 22.6(4) . . ?
B2 Ca1 H2E 24.0(3) . . ?
B2 Ca1 H1A 65.9(4) . . ?
B2 Ca1 B1 55.24(5) . . ?
C30 O1 Ca1 128.72(9) . . ?
C33 O1 Ca1 123.24(9) . . ?
C33 O1 C30 107.82(12) . . ?
C1 N1 Ca1 125.57(8) . . ?
C1 N1 C6 119.72(11) . . ?
C6 N1 Ca1 114.56(7) . . ?
C4 N2 Ca1 123.69(9) . . ?
C4 N2 C18 118.40(11) . . ?
C18 N2 Ca1 117.00(8) . . ?
C36 N3 Ca1 129.94(10) . . ?
C36 N3 C37 107.55(13) . . ?
C36 N3 B1 116.92(12) . . ?
C37 N3 Ca1 105.07(9) . . ?
C37 N3 B1 105.88(12) . . ?
B1 N3 Ca1 88.53(8) . . ?
C34 N4 B1 105.71(12) . . ?
C34 N4 B2 108.75(12) . . ?
C35 N4 C34 106.00(12) . . ?
C35 N4 B1 112.83(12) . . ?
C35 N4 B2 110.22(12) . . ?
B2 N4 B1 112.91(10) . . ?
N1 C1 C2 121.40(12) . . ?
N1 C1 C3 124.25(12) . . ?
C3 C1 C2 114.35(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3 115.0 . . ?
C4 C3 C1 130.07(12) . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 124.54(12) . . ?
N2 C4 C5 119.77(12) . . ?
C3 C4 C5 115.66(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 121.62(12) . . ?
C7 C6 C14 120.64(12) . . ?
C14 C6 N1 117.55(12) . . ?
C6 C7 C8 122.97(12) . . ?
C11 C7 C6 118.30(13) . . ?
C11 C7 C8 118.71(13) . . ?
C7 C8 H8 108.2 . . ?
C7 C8 C9 112.70(15) . . ?
C7 C8 C10 111.34(14) . . ?
C9 C8 H8 108.2 . . ?
C9 C8 C10 108.12(14) . . ?
C10 C8 H8 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11 119.3 . . ?
C12 C11 C7 121.32(15) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.17(14) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.16(14) . . ?
C14 C13 H13 119.4 . . ?
C6 C14 C15 120.61(12) . . ?
C13 C14 C6 118.39(14) . . ?
C13 C14 C15 120.99(13) . . ?
C14 C15 H15 107.2 . . ?
C14 C15 C16 113.58(13) . . ?
C14 C15 C17 111.22(13) . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C17 110.10(13) . . ?
C17 C15 H15 107.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.03(13) . . ?
C26 C18 N2 120.46(13) . . ?
C26 C18 C19 120.27(13) . . ?
C18 C19 C20 122.03(13) . . ?
C23 C19 C18 118.16(16) . . ?
C23 C19 C20 119.81(15) . . ?
C19 C20 H20 107.7 . . ?
C19 C20 C21 113.14(16) . . ?
C19 C20 C22 111.83(17) . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C22 C20 C21 108.43(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 119.2 . . ?
C24 C23 C19 121.52(17) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.22(15) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.10(16) . . ?
C26 C25 H25 119.4 . . ?
C18 C26 C27 121.97(13) . . ?
C25 C26 C18 118.68(16) . . ?
C25 C26 C27 119.27(15) . . ?
C26 C27 H27 107.4 . . ?
C26 C27 C28 110.93(17) . . ?
C26 C27 C29 113.73(15) . . ?
C28 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C29 C27 C28 109.77(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 H30A 110.8 . . ?
O1 C30 H30B 110.8 . . ?
O1 C30 H30C 110.4 . . ?
O1 C30 H30D 110.4 . . ?
O1 C30 C31 105.0(3) . . ?
O1 C30 C31A 106.8(5) . . ?
H30A C30 H30B 108.8 . . ?
H30C C30 H30D 108.6 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C31A C30 H30C 110.4 . . ?
C31A C30 H30D 110.4 . . ?
O1 C33 H33A 110.5 . . ?
O1 C33 H33B 110.5 . . ?
O1 C33 H33C 110.4 . . ?
O1 C33 H33D 110.4 . . ?
O1 C33 C32 106.20(18) . . ?
O1 C33 C32A 106.6(2) . . ?
H33A C33 H33B 108.7 . . ?
H33C C33 H33D 108.6 . . ?
C32 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
C32A C33 H33C 110.4 . . ?
C32A C33 H33D 110.4 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Ca1 B1 H1A 58.2(8) . . ?
Ca1 B1 H1B 160.0(9) . . ?
H1A B1 H1B 110.9(12) . . ?
N3 B1 Ca1 59.00(6) . . ?
N3 B1 H1A 104.7(8) . . ?
N3 B1 N4 117.14(12) . . ?
N3 B1 H1B 113.9(9) . . ?
N4 B1 Ca1 94.33(8) . . ?
N4 B1 H1A 104.7(8) . . ?
N4 B1 H1B 105.1(9) . . ?
Ca1 B2 H2D 53.6(8) . . ?
Ca1 B2 H2E 63.5(8) . . ?
Ca1 B2 H2F 152.6(9) . . ?
H2D B2 H2E 110.3(11) . . ?
H2D B2 H2F 111.0(12) . . ?
H2E B2 H2F 111.2(12) . . ?
N4 B2 Ca1 96.42(8) . . ?
N4 B2 H2D 106.2(8) . . ?
N4 B2 H2E 107.5(8) . . ?
N4 B2 H2F 110.4(9) . . ?
C30 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 C30 107.7(4) . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C33 C32 C31 106.6(3) . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C30 C31A H31C 110.9 . . ?
C30 C31A H31D 110.9 . . ?
H31C C31A H31D 108.9 . . ?
C32A C31A C30 104.5(8) . . ?
C32A C31A H31C 110.9 . . ?
C32A C31A H31D 110.9 . . ?
C33 C32A H32C 109.7 . . ?
C33 C32A H32D 109.7 . . ?
C31A C32A C33 109.7(6) . . ?
C31A C32A H32C 109.7 . . ?
C31A C32A H32D 109.7 . . ?
H32C C32A H32D 108.2 . . ?

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
Ca1 O1 C30 C31 153.6(3) . . . . ?
Ca1 O1 C30 C31A 172.3(6) . . . . ?
Ca1 O1 C33 C32 -148.0(2) . . . . ?
Ca1 O1 C33 C32A 174.6(3) . . . . ?
Ca1 N1 C1 C2 167.34(10) . . . . ?
Ca1 N1 C1 C3 -12.36(18) . . . . ?
Ca1 N1 C6 C7 -88.79(12) . . . . ?
Ca1 N1 C6 C14 86.15(12) . . . . ?
Ca1 N2 C4 C3 27.52(18) . . . . ?
Ca1 N2 C4 C5 -150.46(11) . . . . ?
Ca1 N2 C18 C19 -110.50(12) . . . . ?
Ca1 N2 C18 C26 63.93(14) . . . . ?
Ca1 N3 B1 N4 77.94(11) . . . . ?
O1 C30 C31 C32 7.4(6) . . . . ?
O1 C30 C31A C32A 14.6(9) . . . . ?
O1 C33 C32 C31 -21.7(4) . . . . ?
O1 C33 C32A C31A 20.7(8) . . . . ?
N1 C1 C3 C4 -16.5(2) . . . . ?
N1 C6 C7 C8 -6.6(2) . . . . ?
N1 C6 C7 C11 174.88(12) . . . . ?
N1 C6 C14 C13 -175.58(12) . . . . ?
N1 C6 C14 C15 5.74(18) . . . . ?
N2 C18 C19 C20 -3.1(2) . . . . ?
N2 C18 C19 C23 176.21(13) . . . . ?
N2 C18 C26 C25 -174.42(12) . . . . ?
N2 C18 C26 C27 9.0(2) . . . . ?
C1 N1 C6 C7 86.97(16) . . . . ?
C1 N1 C6 C14 -98.09(14) . . . . ?
C1 C3 C4 N2 8.0(2) . . . . ?
C1 C3 C4 C5 -173.92(14) . . . . ?
C2 C1 C3 C4 163.75(14) . . . . ?
C4 N2 C18 C19 80.00(16) . . . . ?
C4 N2 C18 C26 -105.57(15) . . . . ?
C6 N1 C1 C2 -7.92(19) . . . . ?
C6 N1 C1 C3 172.39(12) . . . . ?
C6 C7 C8 C9 124.99(15) . . . . ?
C6 C7 C8 C10 -113.32(16) . . . . ?
C6 C7 C11 C12 0.3(2) . . . . ?
C6 C14 C15 C16 -147.22(13) . . . . ?
C6 C14 C15 C17 87.92(16) . . . . ?
C7 C6 C14 C13 -0.59(19) . . . . ?
C7 C6 C14 C15 -179.27(12) . . . . ?
C7 C11 C12 C13 -0.2(2) . . . . ?
C8 C7 C11 C12 -178.32(14) . . . . ?
C11 C7 C8 C9 -56.46(19) . . . . ?
C11 C7 C8 C10 65.23(19) . . . . ?
C11 C12 C13 C14 -0.3(2) . . . . ?
C12 C13 C14 C6 0.7(2) . . . . ?
C12 C13 C14 C15 179.37(14) . . . . ?
C13 C14 C15 C16 34.13(19) . . . . ?
C13 C14 C15 C17 -90.73(17) . . . . ?
C14 C6 C7 C8 178.66(13) . . . . ?
C14 C6 C7 C11 0.10(19) . . . . ?
C18 N2 C4 C3 -163.74(13) . . . . ?
C18 N2 C4 C5 18.28(19) . . . . ?
C18 C19 C20 C21 135.64(16) . . . . ?
C18 C19 C20 C22 -101.57(18) . . . . ?
C18 C19 C23 C24 -2.3(2) . . . . ?
C18 C26 C27 C28 113.70(17) . . . . ?
C18 C26 C27 C29 -121.99(17) . . . . ?
C19 C18 C26 C25 -0.1(2) . . . . ?
C19 C18 C26 C27 -176.68(14) . . . . ?
C19 C23 C24 C25 1.1(3) . . . . ?
C20 C19 C23 C24 177.00(15) . . . . ?
C23 C19 C20 C21 -43.6(2) . . . . ?
C23 C19 C20 C22 79.2(2) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C24 C25 C26 C18 -1.2(2) . . . . ?
C24 C25 C26 C27 175.48(15) . . . . ?
C25 C26 C27 C28 -62.9(2) . . . . ?
C25 C26 C27 C29 61.4(2) . . . . ?
C26 C18 C19 C20 -177.52(14) . . . . ?
C26 C18 C19 C23 1.8(2) . . . . ?
C30 O1 C33 C32 27.0(3) . . . . ?
C30 O1 C33 C32A -10.4(4) . . . . ?
C30 C31 C32 C33 8.7(6) . . . . ?
C30 C31A C32A C33 -21.5(10) . . . . ?
C33 O1 C30 C31 -21.1(4) . . . . ?
C33 O1 C30 C31A -2.4(6) . . . . ?
C34 N4 B1 Ca1 -108.83(10) . . . . ?
C34 N4 B1 N3 -166.04(13) . . . . ?
C34 N4 B2 Ca1 106.84(11) . . . . ?
C35 N4 B1 Ca1 135.76(10) . . . . ?
C35 N4 B1 N3 78.55(15) . . . . ?
C35 N4 B2 Ca1 -137.36(10) . . . . ?
C36 N3 B1 Ca1 -135.00(13) . . . . ?
C36 N3 B1 N4 -57.06(17) . . . . ?
C37 N3 B1 Ca1 105.26(10) . . . . ?
C37 N3 B1 N4 -176.80(12) . . . . ?
B1 N4 B2 Ca1 -10.16(12) . . . . ?
B2 N4 B1 Ca1 9.95(11) . . . . ?
B2 N4 B1 N3 -47.26(16) . . . . ?
C31 C30 C31A C32A 101(2) . . . . ?
C32 C33 C32A C31A -74.1(8) . . . . ?
C31A C30 C31 C32 -91(2) . . . . ?
C32A C33 C32 C31 74.4(5) . . . . ?

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

####################################################################### 
# 
# 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_e15msh5
_database_code_depnum_ccdc_archive 'CCDC 1488817'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_audit_creation_date             2016-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        'Compound 13'
_chemical_formula_moiety         'C37 H62 B Mg N3, C6 H6'
_chemical_formula_sum            'C43 H68 B Mg N3'
_chemical_formula_weight         662.12
_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'
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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.6055(4)
_cell_length_b                   19.4729(4)
_cell_length_c                   22.3867(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8110.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6077
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.6270
_cell_measurement_theta_min      3.6340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.4075
_exptl_crystal_size_mid          0.2017
_exptl_crystal_size_min          0.1906
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25897
_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         27.480
_diffrn_reflns_theta_min         3.440
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6621
_reflns_number_total             9277
_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, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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-97 (Sheldrick 1990)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.016
_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)+(0.0486P)²+2.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          
;
B1, C37 and C38 disordered in a 60:40 ratio. Hydrogen 
atoms attached to B1 and B1A located and refined subject 
to having similar B-H distances and H...H distances 
within each fractional BH3 moiety. The asymmetric unit 
has a guest in the guise of 1 molecule of benzene.
;

_atom_sites_solution_hydrogens   mixed
_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
Mg1 Mg 0.39381(2) 0.11429(2) 0.67783(2) 0.02098(11) Uani 1 1 d . . . . .
N1 N 0.34085(6) 0.15947(6) 0.60868(5) 0.0197(2) Uani 1 1 d . . . . .
N2 N 0.36722(6) 0.18603(5) 0.74006(5) 0.0182(2) Uani 1 1 d . . . . .
N3 N 0.42269(7) 0.01158(6) 0.68994(6) 0.0342(3) Uani 1 1 d . . . . .
C1 C 0.26012(9) 0.22333(8) 0.50135(6) 0.0328(3) Uani 1 1 d . . . . .
H1A H 0.2355 0.2540 0.4733 0.049 Uiso 1 1 calc GR . . . .
H1B H 0.2331 0.1803 0.5049 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.3086 0.2135 0.4866 0.049 Uiso 1 1 calc GR . . . .
C2 C 0.30085(9) 0.32855(8) 0.55230(7) 0.0357(4) Uani 1 1 d . . . . .
H2A H 0.3511 0.3217 0.5404 0.054 Uiso 1 1 calc GR . . . .
H2B H 0.2991 0.3555 0.5892 0.054 Uiso 1 1 calc GR . . . .
H2C H 0.2752 0.3531 0.5206 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.18683(8) 0.27000(9) 0.58326(7) 0.0376(4) Uani 1 1 d . . . . .
H3A H 0.1867 0.2966 0.6204 0.056 Uiso 1 1 calc GR . . . .
H3B H 0.1633 0.2256 0.5901 0.056 Uiso 1 1 calc GR . . . .
H3C H 0.1607 0.2954 0.5523 0.056 Uiso 1 1 calc GR . . . .
C4 C 0.26494(7) 0.25806(7) 0.56281(6) 0.0247(3) Uani 1 1 d . . . . .
C5 C 0.30718(7) 0.21967(7) 0.61377(6) 0.0196(3) Uani 1 1 d . . . . .
C6 C 0.30713(7) 0.25680(7) 0.66788(6) 0.0203(3) Uani 1 1 d . . . . .
H6 H 0.2856 0.3008 0.6640 0.024 Uiso 1 1 calc R . . . .
C7 C 0.33169(6) 0.24368(6) 0.72642(6) 0.0179(3) Uani 1 1 d . . . . .
C8 C 0.31377(7) 0.30444(7) 0.77020(6) 0.0211(3) Uani 1 1 d . . . . .
C9 C 0.23192(8) 0.31730(8) 0.76997(7) 0.0322(3) Uani 1 1 d . . . . .
H9A H 0.2207 0.3560 0.7963 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.2070 0.2761 0.7842 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.2161 0.3279 0.7292 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.35189(9) 0.36952(7) 0.74684(7) 0.0314(3) Uani 1 1 d . . . . .
H10A H 0.3449 0.4072 0.7753 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.3316 0.3824 0.7080 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.4034 0.3603 0.7424 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.33509(8) 0.29691(7) 0.83616(6) 0.0256(3) Uani 1 1 d . . . . .
H11A H 0.3870 0.2889 0.8391 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.3093 0.2580 0.8537 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.3227 0.3390 0.8578 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.33942(7) 0.11573(7) 0.55690(6) 0.0213(3) Uani 1 1 d . . . . .
C13 C 0.28111(8) 0.07024(7) 0.54894(6) 0.0251(3) Uani 1 1 d . . . . .
C14 C 0.28335(8) 0.02478(8) 0.50089(7) 0.0334(3) Uani 1 1 d . . . . .
H14 H 0.2445 -0.0061 0.4948 0.040 Uiso 1 1 calc R . . . .
C15 C 0.34095(9) 0.02383(9) 0.46193(7) 0.0368(4) Uani 1 1 d . . . . .
H15 H 0.3411 -0.0070 0.4290 0.044 Uiso 1 1 calc R . . . .
C16 C 0.39815(8) 0.06764(8) 0.47088(7) 0.0325(3) Uani 1 1 d . . . . .
H16 H 0.4375 0.0665 0.4438 0.039 Uiso 1 1 calc R . . . .
C17 C 0.39971(7) 0.11349(7) 0.51851(6) 0.0241(3) Uani 1 1 d . . . . .
C18 C 0.46443(7) 0.16041(8) 0.52625(6) 0.0274(3) Uani 1 1 d . . . . .
H18 H 0.4626 0.1797 0.5676 0.033 Uiso 1 1 calc R . . . .
C19 C 0.46325(10) 0.22052(9) 0.48267(8) 0.0464(4) Uani 1 1 d . . . . .
H19A H 0.4623 0.2030 0.4416 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.5063 0.2487 0.4885 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.4203 0.2485 0.4899 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.53608(9) 0.12256(10) 0.51927(9) 0.0453(4) Uani 1 1 d . . . . .
H20A H 0.5358 0.0811 0.5441 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.5755 0.1527 0.5319 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.5429 0.1097 0.4773 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.21685(8) 0.07068(8) 0.59131(7) 0.0304(3) Uani 1 1 d . . . . .
H21 H 0.2139 0.1175 0.6095 0.036 Uiso 1 1 calc R . . . .
C22 C 0.14514(9) 0.05652(10) 0.56051(8) 0.0473(5) Uani 1 1 d . . . . .
H22A H 0.1456 0.0101 0.5436 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.1377 0.0901 0.5285 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.1061 0.0603 0.5897 0.071 Uiso 1 1 calc GR . . . .
C23 C 0.22677(9) 0.01935(10) 0.64189(8) 0.0458(4) Uani 1 1 d . . . . .
H23A H 0.2306 -0.0271 0.6253 0.069 Uiso 1 1 calc GR . . . .
H23B H 0.1854 0.0217 0.6689 0.069 Uiso 1 1 calc GR . . . .
H23C H 0.2707 0.0304 0.6640 0.069 Uiso 1 1 calc GR . . . .
C24 C 0.38733(7) 0.16559(6) 0.79967(6) 0.0184(3) Uani 1 1 d . . . . .
C25 C 0.33726(7) 0.13097(7) 0.83612(6) 0.0220(3) Uani 1 1 d . . . . .
C26 C 0.35938(8) 0.10833(7) 0.89221(6) 0.0281(3) Uani 1 1 d . . . . .
H26 H 0.3261 0.0849 0.9171 0.034 Uiso 1 1 calc R . . . .
C27 C 0.42860(9) 0.11915(8) 0.91253(6) 0.0310(3) Uani 1 1 d . . . . .
H27 H 0.4423 0.1047 0.9514 0.037 Uiso 1 1 calc R . . . .
C28 C 0.47763(8) 0.15115(8) 0.87564(7) 0.0285(3) Uani 1 1 d . . . . .
H28 H 0.5253 0.1580 0.8895 0.034 Uiso 1 1 calc R . . . .
C29 C 0.45929(7) 0.17372(7) 0.81865(6) 0.0225(3) Uani 1 1 d . . . . .
C30 C 0.25999(7) 0.11730(7) 0.81676(6) 0.0267(3) Uani 1 1 d . . . . .
H30 H 0.2513 0.1425 0.7785 0.032 Uiso 1 1 calc R . . . .
C32 C 0.20460(8) 0.14228(8) 0.86266(7) 0.0350(4) Uani 1 1 d . . . . .
H32A H 0.2128 0.1190 0.9009 0.053 Uiso 1 1 calc GR . . . .
H32B H 0.1561 0.1318 0.8483 0.053 Uiso 1 1 calc GR . . . .
H32C H 0.2096 0.1920 0.8681 0.053 Uiso 1 1 calc GR . . . .
C33 C 0.24821(9) 0.04039(9) 0.80511(8) 0.0398(4) Uani 1 1 d . . . . .
H33A H 0.2817 0.0247 0.7742 0.060 Uiso 1 1 calc GR . . . .
H33B H 0.1987 0.0328 0.7917 0.060 Uiso 1 1 calc GR . . . .
H33C H 0.2567 0.0146 0.8420 0.060 Uiso 1 1 calc GR . . . .
C34 C 0.51684(7) 0.20736(8) 0.78024(7) 0.0278(3) Uani 1 1 d . . . . .
H34 H 0.4987 0.2085 0.7382 0.033 Uiso 1 1 calc R . . . .
C35 C 0.53234(8) 0.28139(8) 0.79930(8) 0.0387(4) Uani 1 1 d . . . . .
H35A H 0.5491 0.2819 0.8408 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.4883 0.3087 0.7960 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.5695 0.3009 0.7733 0.058 Uiso 1 1 calc GR . . . .
C36 C 0.58783(8) 0.16696(9) 0.78053(8) 0.0399(4) Uani 1 1 d . . . . .
H36A H 0.6100 0.1701 0.8202 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.6205 0.1863 0.7506 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.5782 0.1187 0.7710 0.060 Uiso 1 1 calc GR . . . .
C37 C 0.4397(2) -0.0100(2) 0.7552(2) 0.0468(11) Uani 0.6 1 d . . P A 1
H37A H 0.3961 -0.0282 0.7740 0.070 Uiso 0.6 1 calc GR . P A 1
H37B H 0.4566 0.0301 0.7777 0.070 Uiso 0.6 1 calc GR . P A 1
H37C H 0.4770 -0.0454 0.7552 0.070 Uiso 0.6 1 calc GR . P A 1
C38 C 0.3985(3) -0.0459(3) 0.6586(2) 0.0541(12) Uani 0.6 1 d . . P A 1
H38A H 0.4374 -0.0796 0.6557 0.081 Uiso 0.6 1 calc GR . P A 1
H38B H 0.3834 -0.0321 0.6184 0.081 Uiso 0.6 1 calc GR . P A 1
H38C H 0.3576 -0.0663 0.6798 0.081 Uiso 0.6 1 calc GR . P A 1
C39 C 0.46550(12) -0.06768(11) 0.89733(9) 0.0578(5) Uani 1 1 d . . . . .
H39 H 0.4736 -0.0200 0.9034 0.069 Uiso 1 1 calc R . . . .
C40 C 0.39737(11) -0.09436(13) 0.90296(9) 0.0589(6) Uani 1 1 d . . . . .
H40 H 0.3583 -0.0651 0.9128 0.071 Uiso 1 1 calc R . . . .
C41 C 0.38586(9) -0.16335(13) 0.89429(8) 0.0509(5) Uani 1 1 d . . . . .
H41 H 0.3389 -0.1819 0.8988 0.061 Uiso 1 1 calc R . . . .
C42 C 0.44229(10) -0.20574(10) 0.87908(8) 0.0468(4) Uani 1 1 d . . . . .
H42 H 0.4344 -0.2534 0.8727 0.056 Uiso 1 1 calc R . . . .
C43 C 0.51002(9) -0.17861(10) 0.87317(9) 0.0456(4) Uani 1 1 d . . . . .
H43 H 0.5490 -0.2076 0.8623 0.055 Uiso 1 1 calc R . . . .
C44 C 0.52172(10) -0.11021(10) 0.88282(9) 0.0481(5) Uani 1 1 d . . . . .
H44 H 0.5689 -0.0920 0.8795 0.058 Uiso 1 1 calc R . . . .
B1 B 0.4912(6) 0.0442(6) 0.6639(3) 0.0361(15) Uani 0.6 1 d D . P A 1
H1D H 0.5419(17) 0.0110(17) 0.6659(12) 0.049(17) Uiso 0.6 1 d D . P B 1
H1E H 0.5005(13) 0.0954(11) 0.6881(11) 0.031(7) Uiso 0.6 1 d D . P C 1
H1F H 0.4748(15) 0.0540(13) 0.6153(9) 0.055(9) Uiso 0.6 1 d D . P D 1
C37A C 0.4118(4) -0.0314(3) 0.7383(3) 0.0532(18) Uani 0.4 1 d . . P A 2
H37D H 0.3658 -0.0555 0.7337 0.080 Uiso 0.4 1 calc GR . P A 2
H37E H 0.4108 -0.0042 0.7751 0.080 Uiso 0.4 1 calc GR . P A 2
H37F H 0.4509 -0.0650 0.7405 0.080 Uiso 0.4 1 calc GR . P A 2
C38A C 0.4148(4) -0.0362(4) 0.6316(3) 0.0431(16) Uani 0.4 1 d . . P A 2
H38D H 0.4518 -0.0721 0.6324 0.065 Uiso 0.4 1 calc GR . P A 2
H38E H 0.4208 -0.0081 0.5956 0.065 Uiso 0.4 1 calc GR . P A 2
H38F H 0.3671 -0.0575 0.6312 0.065 Uiso 0.4 1 calc GR . P A 2
B1A B 0.4953(9) 0.0495(8) 0.6837(5) 0.038(3) Uani 0.4 1 d D . P A 2
H1AA H 0.498(2) 0.0786(18) 0.7287(13) 0.043(12) Uiso 0.4 1 d D . P E 2
H1AB H 0.4864(19) 0.0878(18) 0.6448(13) 0.026(10) Uiso 0.4 1 d D . P F 2
H1AC H 0.548(3) 0.019(3) 0.6760(15) 0.05(2) Uiso 0.4 1 d D . P G 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
Mg1 N1 2.0350(12) . ?
Mg1 N2 2.0341(11) . ?
Mg1 N3 2.0886(13) . ?
Mg1 H1E 2.03(2) . ?
Mg1 H1F 2.37(2) . ?
Mg1 H1AA 2.35(3) . ?
Mg1 H1AB 1.94(3) . ?
N1 C5 1.3342(17) . ?
N1 C12 1.4386(16) . ?
N2 C7 1.3381(16) . ?
N2 C24 1.4418(16) . ?
N3 C37 1.553(4) . ?
N3 C38 1.395(5) . ?
N3 B1 1.538(12) . ?
N3 C37A 1.384(7) . ?
N3 C38A 1.611(7) . ?
N3 B1A 1.546(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.536(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.545(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.541(2) . ?
C4 C5 1.5741(18) . ?
C5 C6 1.4106(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.4111(18) . ?
C7 C8 1.5722(17) . ?
C8 C9 1.5434(19) . ?
C8 C10 1.5434(19) . ?
C8 C11 1.5359(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.4119(19) . ?
C12 C17 1.4137(19) . ?
C13 C14 1.394(2) . ?
C13 C21 1.526(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C17 C18 1.521(2) . ?
C18 H18 1.0000 . ?
C18 C19 1.524(2) . ?
C18 C20 1.531(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.527(2) . ?
C21 C23 1.522(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.4101(19) . ?
C24 C29 1.4136(18) . ?
C25 C26 1.3930(19) . ?
C25 C30 1.5250(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3917(19) . ?
C29 C34 1.522(2) . ?
C30 H30 1.0000 . ?
C30 C32 1.534(2) . ?
C30 C33 1.536(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.531(2) . ?
C34 C36 1.537(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.376(3) . ?
C39 C44 1.373(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.367(3) . ?
C44 H44 0.9500 . ?
B1 H1D 1.145(19) . ?
B1 H1E 1.147(19) . ?
B1 H1F 1.147(19) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
B1A H1AA 1.16(3) . ?
B1A H1AB 1.16(3) . ?
B1A H1AC 1.16(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N3 129.59(5) . . ?
N1 Mg1 H1E 129.6(8) . . ?
N1 Mg1 H1F 94.2(5) . . ?
N1 Mg1 H1AA 153.4(10) . . ?
N1 Mg1 H1AB 104.7(8) . . ?
N2 Mg1 N1 96.11(5) . . ?
N2 Mg1 N3 129.15(5) . . ?
N2 Mg1 H1E 106.5(6) . . ?
N2 Mg1 H1F 154.2(7) . . ?
N2 Mg1 H1AA 94.1(7) . . ?
N2 Mg1 H1AB 131.1(12) . . ?
N3 Mg1 H1E 63.9(7) . . ?
N3 Mg1 H1F 55.8(6) . . ?
N3 Mg1 H1AA 56.1(9) . . ?
N3 Mg1 H1AB 64.4(10) . . ?
H1E Mg1 H1F 49.9(9) . . ?
H1AA Mg1 H1AB 51.3(13) . . ?
C5 N1 Mg1 122.83(9) . . ?
C5 N1 C12 125.48(11) . . ?
C12 N1 Mg1 111.46(8) . . ?
C7 N2 Mg1 122.68(9) . . ?
C7 N2 C24 124.83(11) . . ?
C24 N2 Mg1 112.41(8) . . ?
C37 N3 Mg1 115.67(18) . . ?
C38 N3 Mg1 128.3(2) . . ?
C38 N3 C37 108.8(3) . . ?
C38 N3 B1 114.1(4) . . ?
B1 N3 Mg1 76.6(4) . . ?
B1 N3 C37 107.4(3) . . ?
C37A N3 Mg1 130.0(3) . . ?
C37A N3 C38A 105.8(4) . . ?
C37A N3 B1A 119.2(6) . . ?
C38A N3 Mg1 115.1(3) . . ?
B1A N3 Mg1 75.9(6) . . ?
B1A N3 C38A 106.3(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C2 106.26(12) . . ?
C1 C4 C3 106.10(12) . . ?
C1 C4 C5 117.99(11) . . ?
C2 C4 C5 108.45(11) . . ?
C3 C4 C2 108.61(13) . . ?
C3 C4 C5 109.10(11) . . ?
N1 C5 C4 126.14(12) . . ?
N1 C5 C6 121.61(12) . . ?
C6 C5 C4 112.25(11) . . ?
C5 C6 H6 112.6 . . ?
C5 C6 C7 134.79(12) . . ?
C7 C6 H6 112.6 . . ?
N2 C7 C6 121.59(11) . . ?
N2 C7 C8 126.43(11) . . ?
C6 C7 C8 111.97(11) . . ?
C9 C8 C7 109.22(11) . . ?
C9 C8 C10 108.61(12) . . ?
C10 C8 C7 108.02(11) . . ?
C11 C8 C7 118.21(11) . . ?
C11 C8 C9 105.88(11) . . ?
C11 C8 C10 106.58(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 119.17(12) . . ?
C13 C12 C17 120.90(12) . . ?
C17 C12 N1 119.57(12) . . ?
C12 C13 C21 121.33(12) . . ?
C14 C13 C12 118.23(13) . . ?
C14 C13 C21 120.44(13) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.25(14) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.91(14) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.64(14) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C18 122.69(12) . . ?
C16 C17 C12 118.00(13) . . ?
C16 C17 C18 119.28(13) . . ?
C17 C18 H18 107.7 . . ?
C17 C18 C19 112.15(12) . . ?
C17 C18 C20 112.85(13) . . ?
C19 C18 H18 107.7 . . ?
C19 C18 C20 108.47(13) . . ?
C20 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21 107.5 . . ?
C13 C21 C22 113.76(13) . . ?
C22 C21 H21 107.5 . . ?
C23 C21 C13 111.33(13) . . ?
C23 C21 H21 107.5 . . ?
C23 C21 C22 108.87(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 119.74(11) . . ?
C25 C24 C29 120.35(12) . . ?
C29 C24 N2 119.55(11) . . ?
C24 C25 C30 122.81(12) . . ?
C26 C25 C24 118.53(13) . . ?
C26 C25 C30 118.65(12) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.59(13) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.21(13) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 121.97(13) . . ?
C29 C28 H28 119.0 . . ?
C24 C29 C34 123.01(12) . . ?
C28 C29 C24 118.19(13) . . ?
C28 C29 C34 118.78(13) . . ?
C25 C30 H30 108.0 . . ?
C25 C30 C32 112.81(12) . . ?
C25 C30 C33 110.66(12) . . ?
C32 C30 H30 108.0 . . ?
C32 C30 C33 109.08(12) . . ?
C33 C30 H30 108.0 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34 107.7 . . ?
C29 C34 C35 112.36(12) . . ?
C29 C34 C36 112.45(13) . . ?
C35 C34 H34 107.7 . . ?
C35 C34 C36 108.60(12) . . ?
C36 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39 120.1 . . ?
C44 C39 H39 120.1 . . ?
C44 C39 C40 119.7(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.99(18) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.11(18) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.51(19) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.40(17) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.25(18) . . ?
C43 C44 H44 119.9 . . ?
N3 B1 H1D 116(2) . . ?
N3 B1 H1E 107.8(16) . . ?
N3 B1 H1F 102.0(17) . . ?
H1D B1 H1E 110.4(11) . . ?
H1D B1 H1F 110.4(11) . . ?
H1E B1 H1F 110.1(11) . . ?
N3 C37A H37D 109.5 . . ?
N3 C37A H37E 109.5 . . ?
N3 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
N3 C38A H38D 109.5 . . ?
N3 C38A H38E 109.5 . . ?
N3 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N3 B1A H1AA 101(2) . . ?
N3 B1A H1AB 105(2) . . ?
N3 B1A H1AC 120(4) . . ?
H1AA B1A H1AB 110.1(16) . . ?
H1AA B1A H1AC 110.2(17) . . ?
H1AB B1A H1AC 110.2(17) . . ?

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 N1 C5 C4 -179.85(10) . . . . ?
Mg1 N1 C5 C6 1.02(17) . . . . ?
Mg1 N1 C12 C13 91.30(12) . . . . ?
Mg1 N1 C12 C17 -81.79(13) . . . . ?
Mg1 N2 C7 C6 3.19(16) . . . . ?
Mg1 N2 C7 C8 -175.17(9) . . . . ?
Mg1 N2 C24 C25 -92.82(12) . . . . ?
Mg1 N2 C24 C29 80.30(13) . . . . ?
N1 C5 C6 C7 -6.3(2) . . . . ?
N1 C12 C13 C14 -175.34(12) . . . . ?
N1 C12 C13 C21 5.03(19) . . . . ?
N1 C12 C17 C16 176.27(12) . . . . ?
N1 C12 C17 C18 -5.65(19) . . . . ?
N2 C7 C8 C9 -124.36(14) . . . . ?
N2 C7 C8 C10 117.68(14) . . . . ?
N2 C7 C8 C11 -3.32(19) . . . . ?
N2 C24 C25 C26 176.37(12) . . . . ?
N2 C24 C25 C30 -3.66(19) . . . . ?
N2 C24 C29 C28 -177.64(12) . . . . ?
N2 C24 C29 C34 3.79(19) . . . . ?
C1 C4 C5 N1 1.2(2) . . . . ?
C1 C4 C5 C6 -179.61(12) . . . . ?
C2 C4 C5 N1 -119.57(14) . . . . ?
C2 C4 C5 C6 59.62(15) . . . . ?
C3 C4 C5 N1 122.30(14) . . . . ?
C3 C4 C5 C6 -58.51(15) . . . . ?
C4 C5 C6 C7 174.52(14) . . . . ?
C5 N1 C12 C13 -83.41(16) . . . . ?
C5 N1 C12 C17 103.49(15) . . . . ?
C5 C6 C7 N2 3.8(2) . . . . ?
C5 C6 C7 C8 -177.60(14) . . . . ?
C6 C7 C8 C9 57.15(14) . . . . ?
C6 C7 C8 C10 -60.81(14) . . . . ?
C6 C7 C8 C11 178.19(12) . . . . ?
C7 N2 C24 C25 83.84(16) . . . . ?
C7 N2 C24 C29 -103.03(14) . . . . ?
C12 N1 C5 C4 -5.7(2) . . . . ?
C12 N1 C5 C6 175.17(12) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C12 C13 C21 C22 143.97(14) . . . . ?
C12 C13 C21 C23 -92.57(16) . . . . ?
C12 C17 C18 C19 -101.12(16) . . . . ?
C12 C17 C18 C20 136.01(15) . . . . ?
C13 C12 C17 C16 3.3(2) . . . . ?
C13 C12 C17 C18 -178.62(13) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C14 C13 C21 C22 -35.7(2) . . . . ?
C14 C13 C21 C23 87.81(17) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C15 C16 C17 C12 -2.1(2) . . . . ?
C15 C16 C17 C18 179.77(14) . . . . ?
C16 C17 C18 C19 76.94(17) . . . . ?
C16 C17 C18 C20 -45.93(18) . . . . ?
C17 C12 C13 C14 -2.3(2) . . . . ?
C17 C12 C13 C21 178.03(13) . . . . ?
C21 C13 C14 C15 179.75(15) . . . . ?
C24 N2 C7 C6 -173.15(12) . . . . ?
C24 N2 C7 C8 8.49(19) . . . . ?
C24 C25 C26 C27 0.1(2) . . . . ?
C24 C25 C30 C32 -127.31(14) . . . . ?
C24 C25 C30 C33 110.17(15) . . . . ?
C24 C29 C34 C35 101.93(16) . . . . ?
C24 C29 C34 C36 -135.17(14) . . . . ?
C25 C24 C29 C28 -4.56(19) . . . . ?
C25 C24 C29 C34 176.87(12) . . . . ?
C25 C26 C27 C28 -2.1(2) . . . . ?
C26 C25 C30 C32 52.65(17) . . . . ?
C26 C25 C30 C33 -69.87(17) . . . . ?
C26 C27 C28 C29 0.8(2) . . . . ?
C27 C28 C29 C24 2.5(2) . . . . ?
C27 C28 C29 C34 -178.85(13) . . . . ?
C28 C29 C34 C35 -76.63(17) . . . . ?
C28 C29 C34 C36 46.27(18) . . . . ?
C29 C24 C25 C26 3.30(19) . . . . ?
C29 C24 C25 C30 -176.73(12) . . . . ?
C30 C25 C26 C27 -179.88(13) . . . . ?
C39 C40 C41 C42 -1.0(3) . . . . ?
C40 C39 C44 C43 0.9(3) . . . . ?
C40 C41 C42 C43 0.5(3) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
C42 C43 C44 C39 -1.3(3) . . . . ?
C44 C39 C40 C41 0.2(3) . . . . ?

