# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
# 
#######################################################################

data_mo_molan306b_0m
_database_code_depnum_ccdc_archive 'CCDC 1508653'
_audit_update_record             
;
2016-10-06 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H27 B N4'
_chemical_formula_weight         478.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.5375(3)
_cell_length_b                   15.5183(5)
_cell_length_c                   17.4792(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.2996(12)
_cell_angle_gamma                90
_cell_volume                     2553.02(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      27.12
_exptl_crystal_description       block
_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.32
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7180
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31641
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.879
_diffrn_reflns_theta_max         27.148
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5633
_reflns_number_gt                4698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+1.0584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5633
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.33758(10) 0.30631(6) 0.13751(5) 0.0164(2) Uani 1 1 d . . . . .
N3 N 0.24924(10) 0.30699(6) 0.25649(5) 0.0166(2) Uani 1 1 d . . . . .
N1 N 0.29520(10) 0.22697(6) 0.12375(5) 0.0159(2) Uani 1 1 d . . . . .
N4 N 0.20395(10) 0.22775(6) 0.24450(5) 0.0162(2) Uani 1 1 d . . . . .
C11 C 0.35088(12) 0.62196(7) 0.20845(7) 0.0192(2) Uani 1 1 d . . . . .
C8 C 0.31441(11) 0.44181(7) 0.20143(6) 0.0167(2) Uani 1 1 d . . . . .
C26 C -0.00776(12) 0.26020(8) 0.03701(7) 0.0213(2) Uani 1 1 d . . . . .
H26 H 0.0500 0.2316 0.0054 0.026 Uiso 1 1 calc R U . . .
C1 C 0.37484(12) 0.18212(7) 0.07330(6) 0.0173(2) Uani 1 1 d . . . . .
C6 C 0.51762(13) 0.20225(8) 0.07428(7) 0.0226(3) Uani 1 1 d . . . . .
H6 H 0.5644 0.2419 0.1113 0.027 Uiso 1 1 calc R U . . .
C12 C 0.40273(13) 0.57297(8) 0.15231(7) 0.0226(3) Uani 1 1 d . . . . .
H12 H 0.4508 0.6010 0.1157 0.027 Uiso 1 1 calc R U . . .
C7 C 0.29083(11) 0.34791(7) 0.19598(6) 0.0162(2) Uani 1 1 d . . . . .
C20 C 0.29423(13) 0.19426(8) 0.38061(7) 0.0200(2) Uani 1 1 d . . . . .
H20 H 0.3670 0.2361 0.3808 0.024 Uiso 1 1 calc R U . . .
C10 C 0.28032(12) 0.57902(8) 0.26104(7) 0.0212(2) Uani 1 1 d . . . . .
H10 H 0.2451 0.6110 0.3002 0.025 Uiso 1 1 calc R U . . .
C29 C 0.02263(13) -0.04214(8) 0.11515(7) 0.0246(3) Uani 1 1 d . . . . .
H29 H -0.0607 -0.0702 0.0899 0.030 Uiso 1 1 calc R U . . .
C2 C 0.30692(13) 0.12310(8) 0.01961(7) 0.0204(2) Uani 1 1 d . . . . .
H2 H 0.2102 0.1084 0.0196 0.024 Uiso 1 1 calc R U . . .
C32 C 0.26463(12) 0.04004(8) 0.18825(6) 0.0185(2) Uani 1 1 d . . . . .
H32 H 0.3484 0.0677 0.2135 0.022 Uiso 1 1 calc R U . . .
C27 C 0.14899(12) 0.09098(7) 0.15427(6) 0.0168(2) Uani 1 1 d . . . . .
C14 C 0.37121(14) 0.71825(8) 0.21167(8) 0.0250(3) Uani 1 1 d . . . . .
H14A H 0.3578 0.7415 0.1589 0.037 Uiso 1 1 calc R U . . .
H14B H 0.4674 0.7317 0.2380 0.037 Uiso 1 1 calc R U . . .
H14C H 0.3016 0.7442 0.2403 0.037 Uiso 1 1 calc R U . . .
C15 C 0.19541(12) 0.18031(7) 0.31396(6) 0.0177(2) Uani 1 1 d . . . . .
C22 C -0.06601(13) 0.29350(8) 0.16119(7) 0.0216(2) Uani 1 1 d . . . . .
H22 H -0.0494 0.2877 0.2160 0.026 Uiso 1 1 calc R U . . .
C19 C 0.28537(14) 0.14649(8) 0.44683(7) 0.0242(3) Uani 1 1 d . . . . .
H19 H 0.3532 0.1552 0.4923 0.029 Uiso 1 1 calc R U . . .
C17 C 0.07787(14) 0.07407(8) 0.38107(7) 0.0265(3) Uani 1 1 d . . . . .
H17 H 0.0034 0.0335 0.3815 0.032 Uiso 1 1 calc R U . . .
C16 C 0.08573(13) 0.12102(8) 0.31443(7) 0.0217(2) Uani 1 1 d . . . . .
H16 H 0.0168 0.1128 0.2693 0.026 Uiso 1 1 calc R U . . .
C31 C 0.25992(13) -0.04910(8) 0.18595(7) 0.0219(2) Uani 1 1 d . . . . .
H31 H 0.3395 -0.0818 0.2095 0.026 Uiso 1 1 calc R U . . .
C5 C 0.59095(14) 0.16394(8) 0.02068(8) 0.0288(3) Uani 1 1 d . . . . .
H5 H 0.6883 0.1774 0.0212 0.035 Uiso 1 1 calc R U . . .
C9 C 0.26061(12) 0.49036(8) 0.25718(7) 0.0200(2) Uani 1 1 d . . . . .
H9 H 0.2101 0.4626 0.2928 0.024 Uiso 1 1 calc R U . . .
C24 C -0.20533(13) 0.35379(8) 0.04656(8) 0.0256(3) Uani 1 1 d . . . . .
H24 H -0.2816 0.3889 0.0227 0.031 Uiso 1 1 calc R U . . .
C28 C 0.02804(12) 0.04741(8) 0.11779(7) 0.0204(2) Uani 1 1 d . . . . .
H28 H -0.0521 0.0797 0.0943 0.024 Uiso 1 1 calc R U . . .
C30 C 0.13810(14) -0.09066(8) 0.14906(7) 0.0250(3) Uani 1 1 d . . . . .
H30 H 0.1342 -0.1518 0.1472 0.030 Uiso 1 1 calc R U . . .
C21 C 0.02319(12) 0.24991(7) 0.11770(7) 0.0174(2) Uani 1 1 d . . . . .
C3 C 0.38148(14) 0.08597(8) -0.03372(7) 0.0250(3) Uani 1 1 d . . . . .
H3 H 0.3351 0.0462 -0.0708 0.030 Uiso 1 1 calc R U . . .
C25 C -0.12029(13) 0.31093(8) 0.00166(7) 0.0251(3) Uani 1 1 d . . . . .
H25 H -0.1388 0.3162 -0.0532 0.030 Uiso 1 1 calc R U . . .
C13 C 0.38576(13) 0.48445(8) 0.14870(7) 0.0217(2) Uani 1 1 d . . . . .
H13 H 0.4228 0.4525 0.1101 0.026 Uiso 1 1 calc R U . . .
C18 C 0.17822(15) 0.08609(8) 0.44715(7) 0.0271(3) Uani 1 1 d . . . . .
H18 H 0.1735 0.0531 0.4924 0.032 Uiso 1 1 calc R U . . .
C23 C -0.17805(13) 0.34493(8) 0.12648(8) 0.0261(3) Uani 1 1 d . . . . .
H23 H -0.2359 0.3740 0.1576 0.031 Uiso 1 1 calc R U . . .
C4 C 0.52315(15) 0.10626(8) -0.03348(8) 0.0284(3) Uani 1 1 d . . . . .
H4 H 0.5735 0.0807 -0.0703 0.034 Uiso 1 1 calc R U . . .
B1 B 0.15876(13) 0.19413(8) 0.15776(7) 0.0160(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 N1 1.3060(13) . ?
N2 C7 1.3444(14) . ?
N3 N4 1.3090(13) . ?
N3 C7 1.3471(14) . ?
N1 C1 1.4337(14) . ?
N1 B1 1.5990(15) . ?
N4 C15 1.4334(14) . ?
N4 B1 1.5955(15) . ?
C11 C10 1.3936(17) . ?
C11 C12 1.3936(17) . ?
C11 C14 1.5065(16) . ?
C8 C9 1.3935(16) . ?
C8 C13 1.3976(16) . ?
C8 C7 1.4751(16) . ?
C26 C25 1.3925(17) . ?
C26 C21 1.4027(16) . ?
C1 C2 1.3938(16) . ?
C1 C6 1.3945(16) . ?
C6 C5 1.3901(17) . ?
C12 C13 1.3835(17) . ?
C20 C19 1.3885(17) . ?
C20 C15 1.3920(16) . ?
C10 C9 1.3887(17) . ?
C29 C30 1.3858(19) . ?
C29 C28 1.3911(17) . ?
C2 C3 1.3860(16) . ?
C32 C31 1.3844(17) . ?
C32 C27 1.4080(16) . ?
C27 C28 1.3988(16) . ?
C27 B1 1.6039(17) . ?
C15 C16 1.3941(16) . ?
C22 C23 1.3920(17) . ?
C22 C21 1.4030(16) . ?
C19 C18 1.3874(19) . ?
C17 C16 1.3863(17) . ?
C17 C18 1.3883(19) . ?
C31 C30 1.3926(18) . ?
C5 C4 1.385(2) . ?
C24 C23 1.3857(19) . ?
C24 C25 1.3862(19) . ?
C21 B1 1.6182(17) . ?
C3 C4 1.3868(19) . ?

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 N2 C7 117.51(9) . . ?
N4 N3 C7 116.66(9) . . ?
N2 N1 C1 113.08(9) . . ?
N2 N1 B1 118.57(9) . . ?
C1 N1 B1 128.16(9) . . ?
N3 N4 C15 114.16(9) . . ?
N3 N4 B1 119.39(9) . . ?
C15 N4 B1 126.40(9) . . ?
C10 C11 C12 117.88(11) . . ?
C10 C11 C14 121.51(11) . . ?
C12 C11 C14 120.61(11) . . ?
C9 C8 C13 118.60(11) . . ?
C9 C8 C7 120.65(10) . . ?
C13 C8 C7 120.69(10) . . ?
C25 C26 C21 122.16(11) . . ?
C2 C1 C6 120.14(11) . . ?
C2 C1 N1 119.89(10) . . ?
C6 C1 N1 119.80(10) . . ?
C5 C6 C1 119.51(12) . . ?
C13 C12 C11 121.44(11) . . ?
N2 C7 N3 123.12(10) . . ?
N2 C7 C8 117.23(10) . . ?
N3 C7 C8 118.43(10) . . ?
C19 C20 C15 119.37(11) . . ?
C9 C10 C11 121.18(11) . . ?
C30 C29 C28 120.39(11) . . ?
C3 C2 C1 119.53(11) . . ?
C31 C32 C27 121.95(11) . . ?
C28 C27 C32 116.93(11) . . ?
C28 C27 B1 122.57(10) . . ?
C32 C27 B1 120.50(10) . . ?
C20 C15 C16 120.33(11) . . ?
C20 C15 N4 120.37(10) . . ?
C16 C15 N4 119.29(10) . . ?
C23 C22 C21 122.02(11) . . ?
C18 C19 C20 120.54(12) . . ?
C16 C17 C18 120.32(12) . . ?
C17 C16 C15 119.62(11) . . ?
C32 C31 C30 119.80(11) . . ?
C4 C5 C6 120.46(12) . . ?
C10 C9 C8 120.49(11) . . ?
C23 C24 C25 119.43(11) . . ?
C29 C28 C27 121.43(11) . . ?
C29 C30 C31 119.49(11) . . ?
C26 C21 C22 116.26(11) . . ?
C26 C21 B1 121.30(10) . . ?
C22 C21 B1 122.38(10) . . ?
C2 C3 C4 120.60(12) . . ?
C24 C25 C26 119.97(11) . . ?
C12 C13 C8 120.38(11) . . ?
C19 C18 C17 119.78(11) . . ?
C24 C23 C22 120.14(12) . . ?
C5 C4 C3 119.74(11) . . ?
N4 B1 N1 97.93(8) . . ?
N4 B1 C27 111.56(9) . . ?
N1 B1 C27 110.47(9) . . ?
N4 B1 C21 108.09(9) . . ?
N1 B1 C21 108.06(9) . . ?
C27 B1 C21 118.68(9) . . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.043

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_mo_molan372_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1508654'
_audit_update_record             
;
2016-10-06 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H65 B Co N4 O'
_chemical_formula_weight         879.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.3417(6)
_cell_length_b                   14.8614(7)
_cell_length_c                   25.5659(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.1498(16)
_cell_angle_gamma                90
_cell_volume                     5065.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      2.855
_cell_measurement_theta_max      27.12

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.380
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74035
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.855
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             8925
_reflns_number_gt                6889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+15.1406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8925
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.31061(3) 0.28239(3) 0.52066(2) 0.01278(12) Uani 1 1 d . . . . .
N3 N 0.1515(2) 0.70555(18) 0.54055(10) 0.0138(6) Uani 1 1 d . . . . .
N4 N 0.1195(2) 0.70336(18) 0.59096(10) 0.0134(6) Uani 1 1 d . . . . .
N2 N 0.1699(2) 0.86694(18) 0.54533(10) 0.0135(6) Uani 1 1 d . . . . .
N1 N 0.1383(2) 0.86655(18) 0.59569(10) 0.0126(6) Uani 1 1 d . . . . .
C16 C 0.0029(2) 0.5868(2) 0.56107(13) 0.0153(7) Uani 1 1 d . . . . .
H16 H 0.0010 0.6124 0.5270 0.018 Uiso 1 1 calc R U . . .
C13 C 0.2241(2) 0.7144(2) 0.43813(13) 0.0162(7) Uani 1 1 d . . . . .
H13 H 0.1838 0.6642 0.4467 0.019 Uiso 1 1 calc R U . . .
C12 C 0.2731(2) 0.7145(2) 0.39114(13) 0.0173(7) Uani 1 1 d . . . . .
H12 H 0.2652 0.6646 0.3681 0.021 Uiso 1 1 calc R U . . .
C1 C 0.0876(2) 0.9455(2) 0.60904(13) 0.0126(7) Uani 1 1 d . . . . .
C9 C 0.2939(3) 0.8582(2) 0.45919(14) 0.0177(8) Uani 1 1 d . . . . .
H9 H 0.3015 0.9082 0.4822 0.021 Uiso 1 1 calc R U . . .
C7 C 0.1840(2) 0.7861(2) 0.52411(12) 0.0137(7) Uani 1 1 d . . . . .
C8 C 0.2330(2) 0.7865(2) 0.47306(12) 0.0140(7) Uani 1 1 d . . . . .
C6 C 0.0940(3) 0.9819(2) 0.65987(13) 0.0162(7) Uani 1 1 d . . . . .
H6 H 0.1350 0.9537 0.6863 0.019 Uiso 1 1 calc R U . . .
C4 C -0.0198(3) 1.1016(2) 0.63360(14) 0.0216(8) Uani 1 1 d . . . . .
H4 H -0.0572 1.1535 0.6422 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0516(3) 0.4721(2) 0.62015(14) 0.0191(8) Uani 1 1 d . . . . .
H18 H -0.0902 0.4198 0.6266 0.023 Uiso 1 1 calc R U . . .
C5 C 0.0408(3) 1.0585(2) 0.67139(14) 0.0214(8) Uani 1 1 d . . . . .
H5 H 0.0456 1.0823 0.7059 0.026 Uiso 1 1 calc R U . . .
C17 C -0.0523(3) 0.5099(2) 0.57046(14) 0.0178(8) Uani 1 1 d . . . . .
H17 H -0.0909 0.4829 0.5427 0.021 Uiso 1 1 calc R U . . .
C15 C 0.0615(2) 0.6272(2) 0.60111(13) 0.0142(7) Uani 1 1 d . . . . .
C2 C 0.0292(2) 0.9911(2) 0.57067(13) 0.0149(7) Uani 1 1 d . . . . .
H2 H 0.0267 0.9693 0.5357 0.018 Uiso 1 1 calc R U . . .
C19 C 0.0058(3) 0.5112(2) 0.66021(13) 0.0182(8) Uani 1 1 d . . . . .
H19 H 0.0064 0.4854 0.6942 0.022 Uiso 1 1 calc R U . . .
C20 C 0.0626(3) 0.5877(2) 0.65133(13) 0.0172(8) Uani 1 1 d . . . . .
H20 H 0.1022 0.6134 0.6791 0.021 Uiso 1 1 calc R U . . .
C11 C 0.3334(3) 0.7862(2) 0.37729(13) 0.0188(7) Uani 1 1 d . . . . .
C3 C -0.0244(3) 1.0670(2) 0.58297(14) 0.0177(8) Uani 1 1 d . . . . .
H3 H -0.0649 1.0960 0.5567 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3436(3) 0.8579(2) 0.41253(14) 0.0198(8) Uani 1 1 d . . . . .
H10 H 0.3854 0.9074 0.4043 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3863(3) 0.7868(3) 0.32624(14) 0.0273(9) Uani 1 1 d . . . . .
H14A H 0.4158 0.7274 0.3203 0.041 Uiso 1 1 calc R U . . .
H14B H 0.4395 0.8323 0.3277 0.041 Uiso 1 1 calc R U . . .
H14C H 0.3381 0.8010 0.2976 0.041 Uiso 1 1 calc R U . . .
C28 C -0.0109(2) 0.7842(2) 0.67811(13) 0.0169(7) Uani 1 1 d . . . . .
H28 H -0.0436 0.7855 0.6445 0.020 Uiso 1 1 calc R U . . .
C27 C 0.0940(2) 0.7819(2) 0.68153(12) 0.0138(7) Uani 1 1 d . . . . .
C30 C -0.0228(3) 0.7846(2) 0.77159(14) 0.0246(8) Uani 1 1 d . . . . .
H30 H -0.0620 0.7852 0.8019 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0690(3) 0.7847(2) 0.72201(14) 0.0213(8) Uani 1 1 d . . . . .
H29 H -0.1401 0.7851 0.7182 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1381(3) 0.7816(2) 0.73233(12) 0.0167(7) Uani 1 1 d . . . . .
H32 H 0.2091 0.7801 0.7365 0.020 Uiso 1 1 calc R U . . .
C31 C 0.0810(3) 0.7834(2) 0.77656(13) 0.0227(8) Uani 1 1 d . . . . .
H31 H 0.1131 0.7840 0.8103 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2786(2) 0.7685(2) 0.64069(12) 0.0145(7) Uani 1 1 d . . . . .
C22 C 0.3229(3) 0.6839(2) 0.64876(13) 0.0196(8) Uani 1 1 d . . . . .
H22 H 0.2825 0.6316 0.6444 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3425(3) 0.8420(2) 0.64622(13) 0.0193(8) Uani 1 1 d . . . . .
H26 H 0.3157 0.9005 0.6402 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4239(3) 0.6738(3) 0.66297(14) 0.0262(9) Uani 1 1 d . . . . .
H23 H 0.4515 0.6155 0.6684 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4438(3) 0.8338(3) 0.66019(14) 0.0232(8) Uani 1 1 d . . . . .
H25 H 0.4849 0.8858 0.6635 0.028 Uiso 1 1 calc R U . . .
C24 C 0.4841(3) 0.7492(3) 0.66917(14) 0.0269(9) Uani 1 1 d . . . . .
H24 H 0.5528 0.7428 0.6796 0.032 Uiso 1 1 calc R U . . .
B1 B 0.1580(3) 0.7795(3) 0.62928(14) 0.0136(8) Uani 1 1 d . . . . .
C36 C 0.4119(3) 0.1811(2) 0.51050(14) 0.0187(8) Uani 1 1 d . . . . .
C33 C 0.4375(2) 0.3013(2) 0.56676(13) 0.0174(8) Uani 1 1 d . . . . .
C44 C 0.1643(2) 0.3174(2) 0.53124(13) 0.0166(7) Uani 1 1 d . . . . .
C37 C 0.4628(2) 0.2653(2) 0.51707(13) 0.0174(8) Uani 1 1 d . . . . .
C34 C 0.3711(3) 0.2392(2) 0.59090(13) 0.0193(8) Uani 1 1 d . . . . .
C35 C 0.3557(3) 0.1650(2) 0.55620(14) 0.0191(8) Uani 1 1 d . . . . .
C46 C 0.2369(2) 0.3098(2) 0.45045(13) 0.0150(7) Uani 1 1 d . . . . .
C50 C 0.1161(3) 0.1789(2) 0.47349(14) 0.0215(8) Uani 1 1 d . . . . .
H50A H 0.0491 0.1932 0.4587 0.032 Uiso 1 1 calc R U . . .
H50B H 0.1098 0.1446 0.5059 0.032 Uiso 1 1 calc R U . . .
H50C H 0.1526 0.1430 0.4483 0.032 Uiso 1 1 calc R U . . .
C45 C 0.1719(2) 0.2641(2) 0.48497(13) 0.0163(7) Uani 1 1 d . . . . .
C51 C 0.2612(3) 0.2807(3) 0.39649(13) 0.0240(8) Uani 1 1 d . . . . .
H51A H 0.2085 0.3014 0.3716 0.036 Uiso 1 1 calc R U . . .
H51B H 0.2654 0.2149 0.3953 0.036 Uiso 1 1 calc R U . . .
H51C H 0.3257 0.3067 0.3872 0.036 Uiso 1 1 calc R U . . .
C52 C 0.3335(3) 0.4622(2) 0.45259(14) 0.0219(8) Uani 1 1 d . . . . .
H52A H 0.3773 0.4347 0.4271 0.033 Uiso 1 1 calc R U . . .
H52B H 0.3747 0.4908 0.4805 0.033 Uiso 1 1 calc R U . . .
H52C H 0.2909 0.5075 0.4351 0.033 Uiso 1 1 calc R U . . .
C47 C 0.2694(2) 0.3914(2) 0.47560(13) 0.0157(7) Uani 1 1 d . . . . .
C43 C 0.2247(2) 0.3960(2) 0.52554(13) 0.0160(7) Uani 1 1 d . . . . .
C48 C 0.2363(3) 0.4733(2) 0.56278(15) 0.0254(9) Uani 1 1 d . . . . .
H48A H 0.1960 0.5242 0.5497 0.038 Uiso 1 1 calc R U . . .
H48B H 0.3070 0.4910 0.5658 0.038 Uiso 1 1 calc R U . . .
H48C H 0.2134 0.4552 0.5972 0.038 Uiso 1 1 calc R U . . .
C49 C 0.0996(3) 0.2947(3) 0.57592(14) 0.0242(8) Uani 1 1 d . . . . .
H49A H 0.0292 0.3065 0.5659 0.036 Uiso 1 1 calc R U . . .
H49B H 0.1193 0.3316 0.6063 0.036 Uiso 1 1 calc R U . . .
H49C H 0.1078 0.2309 0.5848 0.036 Uiso 1 1 calc R U . . .
C42 C 0.5327(3) 0.3074(3) 0.47940(15) 0.0247(9) Uani 1 1 d . . . . .
H42A H 0.6017 0.2888 0.4883 0.037 Uiso 1 1 calc R U . . .
H42B H 0.5277 0.3731 0.4816 0.037 Uiso 1 1 calc R U . . .
H42C H 0.5143 0.2878 0.4437 0.037 Uiso 1 1 calc R U . . .
C39 C 0.3274(3) 0.2494(3) 0.64365(14) 0.0269(9) Uani 1 1 d . . . . .
H39A H 0.3137 0.3131 0.6502 0.040 Uiso 1 1 calc R U . . .
H39B H 0.3751 0.2266 0.6706 0.040 Uiso 1 1 calc R U . . .
H39C H 0.2648 0.2151 0.6447 0.040 Uiso 1 1 calc R U . . .
C40 C 0.2952(3) 0.0821(3) 0.56666(16) 0.0312(10) Uani 1 1 d . . . . .
H40A H 0.2625 0.0611 0.5339 0.047 Uiso 1 1 calc R U . . .
H40B H 0.2440 0.0962 0.5919 0.047 Uiso 1 1 calc R U . . .
H40C H 0.3395 0.0348 0.5809 0.047 Uiso 1 1 calc R U . . .
C41 C 0.4204(3) 0.1189(3) 0.46503(16) 0.0299(9) Uani 1 1 d . . . . .
H41A H 0.4298 0.1541 0.4332 0.045 Uiso 1 1 calc R U . . .
H41B H 0.3591 0.0830 0.4609 0.045 Uiso 1 1 calc R U . . .
H41C H 0.4781 0.0789 0.4712 0.045 Uiso 1 1 calc R U . . .
C38 C 0.4759(3) 0.3873(2) 0.59020(15) 0.0240(8) Uani 1 1 d . . . . .
H38A H 0.4770 0.4338 0.5631 0.036 Uiso 1 1 calc R U . . .
H38B H 0.5440 0.3780 0.6049 0.036 Uiso 1 1 calc R U . . .
H38C H 0.4320 0.4064 0.6180 0.036 Uiso 1 1 calc R U . . .
O1 O 0.6563(2) 0.4879(2) 0.68009(10) 0.0370(7) Uani 1 1 d . . . . .
C55 C 0.7119(3) 0.5936(3) 0.74228(16) 0.0311(9) Uani 1 1 d . . . . .
H55A H 0.7006 0.6534 0.7261 0.037 Uiso 1 1 calc R U . . .
H55B H 0.7617 0.5995 0.7718 0.037 Uiso 1 1 calc R U . . .
C56 C 0.7465(3) 0.5256(3) 0.70219(17) 0.0373(11) Uani 1 1 d . . . . .
H56A H 0.7854 0.5555 0.6749 0.045 Uiso 1 1 calc R U . . .
H56B H 0.7887 0.4784 0.7192 0.045 Uiso 1 1 calc R U . . .
C54 C 0.6134(3) 0.5530(3) 0.76050(15) 0.0296(9) Uani 1 1 d . . . . .
H54A H 0.6203 0.5327 0.7973 0.035 Uiso 1 1 calc R U . . .
H54B H 0.5580 0.5972 0.7572 0.035 Uiso 1 1 calc R U . . .
C53 C 0.5949(3) 0.4732(3) 0.72353(16) 0.0359(10) Uani 1 1 d . . . . .
H53A H 0.6133 0.4160 0.7413 0.043 Uiso 1 1 calc R U . . .
H53B H 0.5233 0.4703 0.7119 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C34 2.044(3) . ?
Co1 C33 2.046(3) . ?
Co1 C36 2.046(3) . ?
Co1 C35 2.047(3) . ?
Co1 C43 2.048(3) . ?
Co1 C44 2.048(3) . ?
Co1 C45 2.050(3) . ?
Co1 C47 2.051(3) . ?
Co1 C37 2.051(3) . ?
Co1 C46 2.055(3) . ?
N3 C7 1.345(4) . ?
N3 N4 1.373(4) . ?
N4 C15 1.402(4) . ?
N4 B1 1.570(4) . ?
N2 C7 1.335(4) . ?
N2 N1 1.369(4) . ?
N1 C1 1.403(4) . ?
N1 B1 1.569(4) . ?
C16 C17 1.386(5) . ?
C16 C15 1.399(5) . ?
C13 C12 1.389(5) . ?
C13 C8 1.397(5) . ?
C12 C11 1.391(5) . ?
C1 C2 1.403(5) . ?
C1 C6 1.408(5) . ?
C9 C10 1.387(5) . ?
C9 C8 1.394(5) . ?
C7 C8 1.482(5) . ?
C6 C5 1.378(5) . ?
C4 C3 1.392(5) . ?
C4 C5 1.392(5) . ?
C18 C19 1.384(5) . ?
C18 C17 1.389(5) . ?
C15 C20 1.411(5) . ?
C2 C3 1.379(5) . ?
C19 C20 1.389(5) . ?
C11 C10 1.398(5) . ?
C11 C14 1.507(5) . ?
C28 C29 1.388(5) . ?
C28 C27 1.399(5) . ?
C27 C32 1.406(4) . ?
C27 B1 1.612(5) . ?
C30 C31 1.385(5) . ?
C30 C29 1.389(5) . ?
C32 C31 1.387(5) . ?
C21 C26 1.389(5) . ?
C21 C22 1.401(5) . ?
C21 B1 1.633(5) . ?
C22 C23 1.391(5) . ?
C26 C25 1.391(5) . ?
C23 C24 1.383(6) . ?
C25 C24 1.383(5) . ?
C36 C37 1.431(5) . ?
C36 C35 1.432(5) . ?
C36 C41 1.493(5) . ?
C33 C37 1.430(5) . ?
C33 C34 1.435(5) . ?
C33 C38 1.494(5) . ?
C44 C43 1.430(5) . ?
C44 C45 1.431(5) . ?
C44 C49 1.496(5) . ?
C37 C42 1.502(5) . ?
C34 C35 1.426(5) . ?
C34 C39 1.497(5) . ?
C35 C40 1.503(5) . ?
C46 C47 1.432(5) . ?
C46 C45 1.432(5) . ?
C46 C51 1.493(5) . ?
C50 C45 1.492(5) . ?
C52 C47 1.491(5) . ?
C47 C43 1.431(5) . ?
C43 C48 1.496(5) . ?
O1 C53 1.422(5) . ?
O1 C56 1.424(5) . ?
C55 C56 1.523(6) . ?
C55 C54 1.535(6) . ?
C54 C53 1.531(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 Co1 C33 41.08(14) . . ?
C34 Co1 C36 68.89(14) . . ?
C33 Co1 C36 68.78(14) . . ?
C34 Co1 C35 40.80(14) . . ?
C33 Co1 C35 68.81(14) . . ?
C36 Co1 C35 40.96(14) . . ?
C34 Co1 C43 114.13(14) . . ?
C33 Co1 C43 107.73(14) . . ?
C36 Co1 C43 171.31(14) . . ?
C35 Co1 C43 146.29(14) . . ?
C34 Co1 C44 108.08(14) . . ?
C33 Co1 C44 131.40(14) . . ?
C36 Co1 C44 147.26(14) . . ?
C35 Co1 C44 115.06(14) . . ?
C43 Co1 C44 40.88(14) . . ?
C34 Co1 C45 132.00(14) . . ?
C33 Co1 C45 171.20(14) . . ?
C36 Co1 C45 115.80(14) . . ?
C35 Co1 C45 109.24(14) . . ?
C43 Co1 C45 68.82(13) . . ?
C44 Co1 C45 40.87(13) . . ?
C34 Co1 C47 146.09(14) . . ?
C33 Co1 C47 114.43(13) . . ?
C36 Co1 C47 132.40(14) . . ?
C35 Co1 C47 172.17(14) . . ?
C43 Co1 C47 40.86(14) . . ?
C44 Co1 C47 68.70(13) . . ?
C45 Co1 C47 68.68(13) . . ?
C34 Co1 C37 69.01(14) . . ?
C33 Co1 C37 40.87(14) . . ?
C36 Co1 C37 40.87(14) . . ?
C35 Co1 C37 68.88(14) . . ?
C43 Co1 C37 131.45(14) . . ?
C44 Co1 C37 170.80(14) . . ?
C45 Co1 C37 147.33(14) . . ?
C47 Co1 C37 108.52(13) . . ?
C34 Co1 C46 171.82(14) . . ?
C33 Co1 C46 146.56(14) . . ?
C36 Co1 C46 109.38(14) . . ?
C35 Co1 C46 132.83(14) . . ?
C43 Co1 C46 68.83(13) . . ?
C44 Co1 C46 68.77(13) . . ?
C45 Co1 C46 40.83(13) . . ?
C47 Co1 C46 40.82(13) . . ?
C37 Co1 C46 115.30(13) . . ?
C7 N3 N4 115.4(3) . . ?
N3 N4 C15 112.7(3) . . ?
N3 N4 B1 117.6(3) . . ?
C15 N4 B1 129.5(3) . . ?
C7 N2 N1 115.5(3) . . ?
N2 N1 C1 113.2(3) . . ?
N2 N1 B1 117.9(3) . . ?
C1 N1 B1 128.9(3) . . ?
C17 C16 C15 120.8(3) . . ?
C12 C13 C8 121.4(3) . . ?
C13 C12 C11 121.1(3) . . ?
N1 C1 C2 119.6(3) . . ?
N1 C1 C6 122.2(3) . . ?
C2 C1 C6 118.2(3) . . ?
C10 C9 C8 121.3(3) . . ?
N2 C7 N3 128.5(3) . . ?
N2 C7 C8 115.3(3) . . ?
N3 C7 C8 115.9(3) . . ?
C9 C8 C13 117.4(3) . . ?
C9 C8 C7 120.6(3) . . ?
C13 C8 C7 122.0(3) . . ?
C5 C6 C1 120.0(3) . . ?
C3 C4 C5 118.7(3) . . ?
C19 C18 C17 119.4(3) . . ?
C6 C5 C4 121.4(3) . . ?
C16 C17 C18 120.5(3) . . ?
C16 C15 N4 120.5(3) . . ?
C16 C15 C20 118.3(3) . . ?
N4 C15 C20 121.2(3) . . ?
C3 C2 C1 121.0(3) . . ?
C18 C19 C20 120.8(3) . . ?
C19 C20 C15 120.1(3) . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 C14 121.3(3) . . ?
C10 C11 C14 121.1(3) . . ?
C2 C3 C4 120.6(3) . . ?
C9 C10 C11 121.2(3) . . ?
C29 C28 C27 122.5(3) . . ?
C28 C27 C32 116.1(3) . . ?
C28 C27 B1 120.5(3) . . ?
C32 C27 B1 123.3(3) . . ?
C31 C30 C29 119.5(3) . . ?
C28 C29 C30 119.7(3) . . ?
C31 C32 C27 122.0(3) . . ?
C30 C31 C32 120.2(3) . . ?
C26 C21 C22 115.9(3) . . ?
C26 C21 B1 122.4(3) . . ?
C22 C21 B1 121.6(3) . . ?
C23 C22 C21 122.2(3) . . ?
C21 C26 C25 122.9(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C25 C26 119.4(3) . . ?
C23 C24 C25 119.7(3) . . ?
N1 B1 N4 102.1(2) . . ?
N1 B1 C27 110.6(3) . . ?
N4 B1 C27 111.2(3) . . ?
N1 B1 C21 108.9(3) . . ?
N4 B1 C21 109.6(3) . . ?
C27 B1 C21 113.8(3) . . ?
C37 C36 C35 108.1(3) . . ?
C37 C36 C41 125.7(3) . . ?
C35 C36 C41 126.1(3) . . ?
C37 C36 Co1 69.77(19) . . ?
C35 C36 Co1 69.58(19) . . ?
C41 C36 Co1 128.6(3) . . ?
C37 C33 C34 108.1(3) . . ?
C37 C33 C38 126.0(3) . . ?
C34 C33 C38 125.9(3) . . ?
C37 C33 Co1 69.78(19) . . ?
C34 C33 Co1 69.40(19) . . ?
C38 C33 Co1 127.8(2) . . ?
C43 C44 C45 108.1(3) . . ?
C43 C44 C49 127.3(3) . . ?
C45 C44 C49 124.6(3) . . ?
C43 C44 Co1 69.55(18) . . ?
C45 C44 Co1 69.65(19) . . ?
C49 C44 Co1 128.6(2) . . ?
C33 C37 C36 107.8(3) . . ?
C33 C37 C42 125.9(3) . . ?
C36 C37 C42 126.3(3) . . ?
C33 C37 Co1 69.35(19) . . ?
C36 C37 Co1 69.36(19) . . ?
C42 C37 Co1 128.1(2) . . ?
C35 C34 C33 107.9(3) . . ?
C35 C34 C39 125.9(3) . . ?
C33 C34 C39 126.2(3) . . ?
C35 C34 Co1 69.73(19) . . ?
C33 C34 Co1 69.52(18) . . ?
C39 C34 Co1 127.3(3) . . ?
C34 C35 C36 108.1(3) . . ?
C34 C35 C40 126.1(3) . . ?
C36 C35 C40 125.7(3) . . ?
C34 C35 Co1 69.47(19) . . ?
C36 C35 Co1 69.47(18) . . ?
C40 C35 Co1 128.8(3) . . ?
C47 C46 C45 107.8(3) . . ?
C47 C46 C51 126.0(3) . . ?
C45 C46 C51 126.1(3) . . ?
C47 C46 Co1 69.46(18) . . ?
C45 C46 Co1 69.41(18) . . ?
C51 C46 Co1 129.5(2) . . ?
C44 C45 C46 108.1(3) . . ?
C44 C45 C50 125.6(3) . . ?
C46 C45 C50 126.2(3) . . ?
C44 C45 Co1 69.48(18) . . ?
C46 C45 Co1 69.76(18) . . ?
C50 C45 Co1 129.5(2) . . ?
C43 C47 C46 108.2(3) . . ?
C43 C47 C52 125.7(3) . . ?
C46 C47 C52 126.0(3) . . ?
C43 C47 Co1 69.44(18) . . ?
C46 C47 Co1 69.72(18) . . ?
C52 C47 Co1 129.3(2) . . ?
C44 C43 C47 107.9(3) . . ?
C44 C43 C48 127.4(3) . . ?
C47 C43 C48 124.6(3) . . ?
C44 C43 Co1 69.57(19) . . ?
C47 C43 Co1 69.70(18) . . ?
C48 C43 Co1 128.8(2) . . ?
C53 O1 C56 104.7(3) . . ?
C56 C55 C54 103.1(3) . . ?
O1 C56 C55 104.8(3) . . ?
C53 C54 C55 103.7(3) . . ?
O1 C53 C54 106.2(3) . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.075

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_mo_molan375_0m
_database_code_depnum_ccdc_archive 'CCDC 1508655'
_audit_update_record             
;
2016-10-06 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H71 B Co N4 O'
_chemical_formula_weight         921.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   42.008(4)
_cell_length_b                   11.3469(10)
_cell_length_c                   21.4239(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.719(3)
_cell_angle_gamma                90
_cell_volume                     9999.2(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.8335
_cell_measurement_theta_max      27.165

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             3944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.388
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108255
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         27.195
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11087
_reflns_number_gt                9613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+47.2807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11087
_refine_ls_number_parameters     612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.5000 0.0000 0.01317(11) Uani 1 2 d S . P . .
C1 C 0.16307(6) 0.6219(2) 0.40907(11) 0.0130(5) Uani 1 1 d . . . . .
N1 N 0.14447(5) 0.58971(19) 0.34927(9) 0.0126(4) Uani 1 1 d . . . . .
Co2 Co 0.2500 0.7500 0.0000 0.00741(10) Uani 1 2 d S . P . .
C2 C 0.15709(6) 0.5692(2) 0.46530(12) 0.0149(5) Uani 1 1 d . . . . .
H2 H 0.1402 0.5124 0.4625 0.018 Uiso 1 1 calc R U . . .
N2 N 0.12794(5) 0.48770(19) 0.35284(9) 0.0137(4) Uani 1 1 d . . . . .
C15 C 0.09177(6) 0.6987(2) 0.20137(12) 0.0147(5) Uani 1 1 d . . . . .
C19 C 0.08129(6) 0.8266(3) 0.10986(13) 0.0215(6) Uani 1 1 d . . . . .
H19 H 0.0870 0.8540 0.0717 0.026 Uiso 1 1 calc R U . . .
C5 C 0.20619(7) 0.7340(2) 0.47521(13) 0.0200(6) Uani 1 1 d . . . . .
H5 H 0.2231 0.7906 0.4785 0.024 Uiso 1 1 calc R U . . .
C18 C 0.05501(7) 0.8771(3) 0.12963(14) 0.0230(6) Uani 1 1 d . . . . .
N4 N 0.11156(5) 0.6140(2) 0.24066(9) 0.0139(4) Uani 1 1 d . . . . .
C4 C 0.20011(7) 0.6818(2) 0.53023(12) 0.0202(6) Uani 1 1 d . . . . .
H4 H 0.2126 0.7024 0.5709 0.024 Uiso 1 1 calc R U . . .
C21 C 0.05492(7) 0.7049(3) 0.28194(12) 0.0202(6) Uani 1 1 d . . . . .
H21A H 0.0366 0.7523 0.2896 0.030 Uiso 1 1 calc R U . . .
H21B H 0.0734 0.7147 0.3176 0.030 Uiso 1 1 calc R U . . .
H21C H 0.0486 0.6217 0.2781 0.030 Uiso 1 1 calc R U . . .
C7 C 0.10625(6) 0.4542(2) 0.30156(12) 0.0140(5) Uani 1 1 d . . . . .
C17 C 0.04663(6) 0.8334(3) 0.18454(13) 0.0202(6) Uani 1 1 d . . . . .
H17 H 0.0281 0.8649 0.1977 0.024 Uiso 1 1 calc R U . . .
N3 N 0.09479(5) 0.5147(2) 0.24790(10) 0.0152(4) Uani 1 1 d . . . . .
C3 C 0.17547(7) 0.5990(2) 0.52451(12) 0.0179(5) Uani 1 1 d . . . . .
H3 H 0.1711 0.5622 0.5617 0.021 Uiso 1 1 calc R U . . .
C23 C 0.12684(7) 0.6809(3) 0.11878(13) 0.0239(6) Uani 1 1 d . . . . .
H23A H 0.1288 0.7192 0.0787 0.036 Uiso 1 1 calc R U . . .
H23B H 0.1222 0.5969 0.1111 0.036 Uiso 1 1 calc R U . . .
H23C H 0.1473 0.6901 0.1500 0.036 Uiso 1 1 calc R U . . .
C9 C 0.09919(7) 0.2725(2) 0.36315(13) 0.0201(6) Uani 1 1 d . . . . .
H9 H 0.1170 0.2972 0.3954 0.024 Uiso 1 1 calc R U . . .
C20 C 0.09963(6) 0.7368(3) 0.14419(12) 0.0181(5) Uani 1 1 d . . . . .
C6 C 0.18815(6) 0.7052(2) 0.41561(12) 0.0170(5) Uani 1 1 d . . . . .
H6 H 0.1928 0.7423 0.3788 0.020 Uiso 1 1 calc R U . . .
C16 C 0.06438(6) 0.7450(2) 0.22106(12) 0.0169(5) Uani 1 1 d . . . . .
C22 C 0.03630(8) 0.9780(3) 0.09333(16) 0.0326(7) Uani 1 1 d . . . . .
H22A H 0.0478 1.0061 0.0607 0.049 Uiso 1 1 calc R U . . .
H22B H 0.0344 1.0423 0.1229 0.049 Uiso 1 1 calc R U . . .
H22C H 0.0145 0.9509 0.0728 0.049 Uiso 1 1 calc R U . . .
C8 C 0.08998(6) 0.3402(2) 0.30851(12) 0.0157(5) Uani 1 1 d . . . . .
C14 C 0.04102(9) 0.0151(3) 0.33465(18) 0.0396(8) Uani 1 1 d . . . . .
H14A H 0.0191 0.0148 0.3081 0.059 Uiso 1 1 calc R U . . .
H14B H 0.0397 0.0064 0.3796 0.059 Uiso 1 1 calc R U . . .
H14C H 0.0536 -0.0505 0.3222 0.059 Uiso 1 1 calc R U . . .
C13 C 0.06440(9) 0.2989(3) 0.26258(16) 0.0409(9) Uani 1 1 d . . . . .
H13 H 0.0575 0.3429 0.2245 0.049 Uiso 1 1 calc R U . . .
C12 C 0.04864(9) 0.1949(3) 0.27107(17) 0.0464(10) Uani 1 1 d . . . . .
H12 H 0.0313 0.1683 0.2384 0.056 Uiso 1 1 calc R U . . .
C11 C 0.05747(7) 0.1290(3) 0.32567(14) 0.0242(6) Uani 1 1 d . . . . .
C10 C 0.08292(7) 0.1699(3) 0.37137(14) 0.0236(6) Uani 1 1 d . . . . .
H10 H 0.0895 0.1262 0.4097 0.028 Uiso 1 1 calc R U . . .
C30 C 0.15285(6) 0.7792(2) 0.27979(12) 0.0162(5) Uani 1 1 d . . . . .
C25 C 0.16593(7) 0.4547(3) 0.21957(12) 0.0232(6) Uani 1 1 d . . . . .
H25 H 0.1436 0.4352 0.2058 0.028 Uiso 1 1 calc R U . . .
C26 C 0.18931(8) 0.3807(3) 0.20241(13) 0.0301(7) Uani 1 1 d . . . . .
H26 H 0.1828 0.3117 0.1780 0.036 Uiso 1 1 calc R U . . .
C24 C 0.17415(6) 0.5564(2) 0.25619(11) 0.0167(5) Uani 1 1 d . . . . .
C35 C 0.13550(7) 0.8549(3) 0.31224(14) 0.0224(6) Uani 1 1 d . . . . .
H35 H 0.1218 0.8217 0.3380 0.027 Uiso 1 1 calc R U . . .
C27 C 0.22211(8) 0.4079(3) 0.22098(13) 0.0339(8) Uani 1 1 d . . . . .
H27 H 0.2381 0.3584 0.2091 0.041 Uiso 1 1 calc R U . . .
C32 C 0.17488(7) 0.9559(3) 0.23913(15) 0.0307(7) Uani 1 1 d . . . . .
H32 H 0.1886 0.9899 0.2138 0.037 Uiso 1 1 calc R U . . .
C29 C 0.20763(7) 0.5801(3) 0.27458(12) 0.0220(6) Uani 1 1 d . . . . .
H29 H 0.2145 0.6477 0.2999 0.026 Uiso 1 1 calc R U . . .
C31 C 0.17292(7) 0.8339(3) 0.24382(12) 0.0208(6) Uani 1 1 d . . . . .
H31 H 0.1856 0.7862 0.2218 0.025 Uiso 1 1 calc R U . . .
C28 C 0.23102(7) 0.5073(3) 0.25671(13) 0.0306(7) Uani 1 1 d . . . . .
H28 H 0.2534 0.5269 0.2694 0.037 Uiso 1 1 calc R U . . .
C33 C 0.15705(8) 1.0276(3) 0.27098(16) 0.0330(8) Uani 1 1 d . . . . .
H33 H 0.1582 1.1108 0.2675 0.040 Uiso 1 1 calc R U . . .
C34 C 0.13752(7) 0.9764(3) 0.30817(16) 0.0311(7) Uani 1 1 d . . . . .
H34 H 0.1254 1.0248 0.3311 0.037 Uiso 1 1 calc R U . . .
B1 B 0.14704(6) 0.6383(3) 0.28090(13) 0.0122(5) Uani 1 1 d . . . . .
O1 O 0.09080(5) 0.1450(2) 0.03410(11) 0.0337(5) Uani 1 1 d . . . . .
C37 C 0.04494(7) 0.5756(3) 0.01303(13) 0.0218(6) Uani 1 1 d . . . . .
C40 C 0.00250(6) 0.6474(2) 0.05533(12) 0.0175(5) Uani 1 1 d . . . . .
C39 C 0.01616(7) 0.5492(3) 0.09269(12) 0.0192(6) Uani 1 1 d . . . . .
C36 C 0.02026(7) 0.6636(3) 0.00598(13) 0.0202(6) Uani 1 1 d . . . . .
C38 C 0.04246(7) 0.5052(3) 0.06658(12) 0.0216(6) Uani 1 1 d . . . . .
C44 C 0.00558(9) 0.5029(3) 0.15095(13) 0.0323(7) Uani 1 1 d . . . . .
H44A H -0.0168 0.5276 0.1503 0.049 Uiso 1 1 calc R U . . .
H44B H 0.0199 0.5343 0.1892 0.049 Uiso 1 1 calc R U . . .
H44C H 0.0068 0.4167 0.1514 0.049 Uiso 1 1 calc R U . . .
C43 C 0.06428(8) 0.4045(3) 0.09350(15) 0.0328(8) Uani 1 1 d . . . . .
H43A H 0.0759 0.3757 0.0612 0.049 Uiso 1 1 calc R U . . .
H43B H 0.0512 0.3405 0.1059 0.049 Uiso 1 1 calc R U . . .
H43C H 0.0800 0.4315 0.1310 0.049 Uiso 1 1 calc R U . . .
C45 C -0.02538(7) 0.7215(3) 0.06643(14) 0.0260(6) Uani 1 1 d . . . . .
H45A H -0.0361 0.7582 0.0262 0.039 Uiso 1 1 calc R U . . .
H45B H -0.0173 0.7830 0.0977 0.039 Uiso 1 1 calc R U . . .
H45C H -0.0410 0.6718 0.0826 0.039 Uiso 1 1 calc R U . . .
C41 C 0.01534(8) 0.7598(3) -0.04285(15) 0.0327(7) Uani 1 1 d . . . . .
H41A H 0.0214 0.7312 -0.0820 0.049 Uiso 1 1 calc R U . . .
H41B H 0.0290 0.8275 -0.0264 0.049 Uiso 1 1 calc R U . . .
H41C H -0.0075 0.7838 -0.0520 0.049 Uiso 1 1 calc R U . . .
C42 C 0.06971(8) 0.5622(3) -0.02795(17) 0.0368(8) Uani 1 1 d . . . . .
H42A H 0.0597 0.5802 -0.0723 0.055 Uiso 1 1 calc R U . . .
H42B H 0.0778 0.4810 -0.0251 0.055 Uiso 1 1 calc R U . . .
H42C H 0.0878 0.6166 -0.0132 0.055 Uiso 1 1 calc R U . . .
C48 C 0.20266(6) 0.7054(2) -0.00337(11) 0.0123(5) Uani 1 1 d . . . . .
C47 C 0.28596(6) 0.8472(2) 0.05534(11) 0.0124(5) Uani 1 1 d . . . . .
C49 C 0.22275(6) 0.6648(2) 0.05472(11) 0.0132(5) Uani 1 1 d . . . . .
C46 C 0.25881(6) 0.9199(2) 0.02926(11) 0.0126(5) Uani 1 1 d . . . . .
C50 C 0.24654(6) 0.5876(2) 0.03870(11) 0.0129(5) Uani 1 1 d . . . . .
C52 C 0.30106(6) 0.8306(2) 0.12447(11) 0.0164(5) Uani 1 1 d . . . . .
H52A H 0.3083 0.7487 0.1318 0.025 Uiso 1 1 calc R U . . .
H52B H 0.2850 0.8485 0.1505 0.025 Uiso 1 1 calc R U . . .
H52C H 0.3197 0.8836 0.1363 0.025 Uiso 1 1 calc R U . . .
C54 C 0.21857(7) 0.6945(3) 0.12072(12) 0.0201(6) Uani 1 1 d . . . . .
H54A H 0.2073 0.7704 0.1201 0.030 Uiso 1 1 calc R U . . .
H54B H 0.2400 0.6997 0.1492 0.030 Uiso 1 1 calc R U . . .
H54C H 0.2057 0.6330 0.1360 0.030 Uiso 1 1 calc R U . . .
C53 C 0.17411(6) 0.7861(3) -0.00912(13) 0.0195(6) Uani 1 1 d . . . . .
H53A H 0.1716 0.8312 -0.0488 0.029 Uiso 1 1 calc R U . . .
H53B H 0.1776 0.8405 0.0272 0.029 Uiso 1 1 calc R U . . .
H53C H 0.1544 0.7397 -0.0095 0.029 Uiso 1 1 calc R U . . .
C51 C 0.23986(7) 0.9940(2) 0.06696(12) 0.0188(5) Uani 1 1 d . . . . .
H51A H 0.2507 1.0702 0.0767 0.028 Uiso 1 1 calc R U . . .
H51B H 0.2386 0.9535 0.1068 0.028 Uiso 1 1 calc R U . . .
H51C H 0.2178 1.0066 0.0420 0.028 Uiso 1 1 calc R U . . .
C55 C 0.27167(7) 0.5222(2) 0.08596(12) 0.0188(6) Uani 1 1 d . . . . .
H55A H 0.2625 0.4475 0.0971 0.028 Uiso 1 1 calc R U . . .
H55B H 0.2783 0.5701 0.1245 0.028 Uiso 1 1 calc R U . . .
H55C H 0.2906 0.5062 0.0672 0.028 Uiso 1 1 calc R U . . .
C57 C 0.13583(8) 0.0712(3) -0.00091(16) 0.0370(8) Uani 1 1 d . . . . .
H57A H 0.1543 0.0999 -0.0190 0.044 Uiso 1 1 calc R U . . .
H57B H 0.1300 -0.0093 -0.0170 0.044 Uiso 1 1 calc R U . . .
C58 C 0.14421(7) 0.0731(3) 0.07181(15) 0.0311(7) Uani 1 1 d . . . . .
H58A H 0.1651 0.1143 0.0875 0.037 Uiso 1 1 calc R U . . .
H58B H 0.1457 -0.0079 0.0893 0.037 Uiso 1 1 calc R U . . .
C56 C 0.10698(7) 0.1536(3) -0.01776(16) 0.0308(7) Uani 1 1 d . . . . .
H56A H 0.1143 0.2355 -0.0226 0.037 Uiso 1 1 calc R U . . .
H56B H 0.0925 0.1290 -0.0580 0.037 Uiso 1 1 calc R U . . .
C59 C 0.11596(8) 0.1401(4) 0.09021(16) 0.0396(8) Uani 1 1 d . . . . .
H59A H 0.1082 0.0986 0.1249 0.047 Uiso 1 1 calc R U . . .
H59B H 0.1228 0.2206 0.1049 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C36 2.035(3) . ?
Co1 C36 2.035(3) 5_565 ?
Co1 C40 2.040(3) 5_565 ?
Co1 C40 2.040(3) . ?
Co1 C37 2.041(3) . ?
Co1 C37 2.041(3) 5_565 ?
Co1 C39 2.042(2) . ?
Co1 C39 2.042(2) 5_565 ?
Co1 C38 2.046(3) 5_565 ?
Co1 C38 2.046(3) . ?
C1 C6 1.401(4) . ?
C1 N1 1.407(3) . ?
C1 C2 1.412(3) . ?
N1 N2 1.360(3) . ?
N1 B1 1.589(3) . ?
Co2 C46 2.037(2) . ?
Co2 C46 2.037(2) 7_565 ?
Co2 C50 2.038(2) . ?
Co2 C50 2.038(2) 7_565 ?
Co2 C48 2.039(2) 7_565 ?
Co2 C48 2.039(2) . ?
Co2 C49 2.041(2) . ?
Co2 C49 2.041(2) 7_565 ?
Co2 C47 2.044(2) . ?
Co2 C47 2.044(2) 7_565 ?
C2 C3 1.386(4) . ?
N2 C7 1.332(3) . ?
C15 C20 1.400(4) . ?
C15 C16 1.405(4) . ?
C15 N4 1.428(3) . ?
C19 C18 1.385(4) . ?
C19 C20 1.393(4) . ?
C5 C6 1.385(4) . ?
C5 C4 1.389(4) . ?
C18 C17 1.386(4) . ?
C18 C22 1.511(4) . ?
N4 N3 1.354(3) . ?
N4 B1 1.587(3) . ?
C4 C3 1.384(4) . ?
C21 C16 1.509(3) . ?
C7 N3 1.342(3) . ?
C7 C8 1.485(4) . ?
C17 C16 1.392(4) . ?
C23 C20 1.503(4) . ?
C9 C10 1.379(4) . ?
C9 C8 1.388(4) . ?
C8 C13 1.383(4) . ?
C14 C11 1.496(4) . ?
C13 C12 1.384(5) . ?
C12 C11 1.374(4) . ?
C11 C10 1.376(4) . ?
C30 C31 1.398(4) . ?
C30 C35 1.399(4) . ?
C30 B1 1.618(4) . ?
C25 C26 1.397(4) . ?
C25 C24 1.399(4) . ?
C26 C27 1.389(5) . ?
C24 C29 1.407(4) . ?
C24 B1 1.639(4) . ?
C35 C34 1.385(4) . ?
C27 C28 1.372(5) . ?
C32 C33 1.376(5) . ?
C32 C31 1.391(4) . ?
C29 C28 1.395(4) . ?
C33 C34 1.383(5) . ?
O1 C56 1.419(4) . ?
O1 C59 1.431(4) . ?
C37 C38 1.419(4) . ?
C37 C36 1.425(4) . ?
C37 C42 1.499(4) . ?
C40 C39 1.422(4) . ?
C40 C36 1.425(4) . ?
C40 C45 1.500(4) . ?
C39 C38 1.427(4) . ?
C39 C44 1.502(4) . ?
C36 C41 1.497(4) . ?
C38 C43 1.505(4) . ?
C48 C47 1.428(3) 7_565 ?
C48 C49 1.431(3) . ?
C48 C53 1.495(4) . ?
C47 C46 1.426(4) . ?
C47 C48 1.428(3) 7_565 ?
C47 C52 1.500(3) . ?
C49 C50 1.422(4) . ?
C49 C54 1.498(3) . ?
C46 C50 1.430(3) 7_565 ?
C46 C51 1.501(4) . ?
C50 C46 1.430(3) 7_565 ?
C50 C55 1.502(3) . ?
C57 C56 1.515(4) . ?
C57 C58 1.526(5) . ?
C58 C59 1.527(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 Co1 C36 180.0 . 5_565 ?
C36 Co1 C40 139.08(11) . 5_565 ?
C36 Co1 C40 40.92(11) 5_565 5_565 ?
C36 Co1 C40 40.92(11) . . ?
C36 Co1 C40 139.08(11) 5_565 . ?
C40 Co1 C40 180.0 5_565 . ?
C36 Co1 C37 40.94(11) . . ?
C36 Co1 C37 139.06(11) 5_565 . ?
C40 Co1 C37 111.16(11) 5_565 . ?
C40 Co1 C37 68.83(11) . . ?
C36 Co1 C37 139.07(11) . 5_565 ?
C36 Co1 C37 40.94(11) 5_565 5_565 ?
C40 Co1 C37 68.84(11) 5_565 5_565 ?
C40 Co1 C37 111.17(11) . 5_565 ?
C37 Co1 C37 180.00(7) . 5_565 ?
C36 Co1 C39 68.72(11) . . ?
C36 Co1 C39 111.28(11) 5_565 . ?
C40 Co1 C39 139.21(10) 5_565 . ?
C40 Co1 C39 40.79(10) . . ?
C37 Co1 C39 68.68(11) . . ?
C37 Co1 C39 111.32(11) 5_565 . ?
C36 Co1 C39 111.28(11) . 5_565 ?
C36 Co1 C39 68.72(11) 5_565 5_565 ?
C40 Co1 C39 40.79(10) 5_565 5_565 ?
C40 Co1 C39 139.21(10) . 5_565 ?
C37 Co1 C39 111.33(11) . 5_565 ?
C37 Co1 C39 68.67(11) 5_565 5_565 ?
C39 Co1 C39 180.0 . 5_565 ?
C36 Co1 C38 111.35(11) . 5_565 ?
C36 Co1 C38 68.65(11) 5_565 5_565 ?
C40 Co1 C38 68.70(11) 5_565 5_565 ?
C40 Co1 C38 111.30(11) . 5_565 ?
C37 Co1 C38 139.35(12) . 5_565 ?
C37 Co1 C38 40.65(12) 5_565 5_565 ?
C39 Co1 C38 139.15(11) . 5_565 ?
C39 Co1 C38 40.85(11) 5_565 5_565 ?
C36 Co1 C38 68.65(11) . . ?
C36 Co1 C38 111.35(11) 5_565 . ?
C40 Co1 C38 111.30(11) 5_565 . ?
C40 Co1 C38 68.70(11) . . ?
C37 Co1 C38 40.65(12) . . ?
C37 Co1 C38 139.35(12) 5_565 . ?
C39 Co1 C38 40.85(11) . . ?
C39 Co1 C38 139.15(11) 5_565 . ?
C38 Co1 C38 180.00(11) 5_565 . ?
C6 C1 N1 122.2(2) . . ?
C6 C1 C2 117.4(2) . . ?
N1 C1 C2 120.3(2) . . ?
N2 N1 C1 111.4(2) . . ?
N2 N1 B1 118.58(19) . . ?
C1 N1 B1 128.3(2) . . ?
C46 Co2 C46 180.00(4) . 7_565 ?
C46 Co2 C50 138.92(9) . . ?
C46 Co2 C50 41.08(9) 7_565 . ?
C46 Co2 C50 41.08(9) . 7_565 ?
C46 Co2 C50 138.92(9) 7_565 7_565 ?
C50 Co2 C50 180.00(5) . 7_565 ?
C46 Co2 C48 68.86(10) . 7_565 ?
C46 Co2 C48 111.14(10) 7_565 7_565 ?
C50 Co2 C48 111.08(10) . 7_565 ?
C50 Co2 C48 68.93(10) 7_565 7_565 ?
C46 Co2 C48 111.14(10) . . ?
C46 Co2 C48 68.86(10) 7_565 . ?
C50 Co2 C48 68.92(10) . . ?
C50 Co2 C48 111.07(10) 7_565 . ?
C48 Co2 C48 180.0 7_565 . ?
C46 Co2 C49 111.08(10) . . ?
C46 Co2 C49 68.92(10) 7_565 . ?
C50 Co2 C49 40.81(10) . . ?
C50 Co2 C49 139.19(10) 7_565 . ?
C48 Co2 C49 138.94(9) 7_565 . ?
C48 Co2 C49 41.06(9) . . ?
C46 Co2 C49 68.92(10) . 7_565 ?
C46 Co2 C49 111.08(10) 7_565 7_565 ?
C50 Co2 C49 139.19(10) . 7_565 ?
C50 Co2 C49 40.82(10) 7_565 7_565 ?
C48 Co2 C49 41.06(9) 7_565 7_565 ?
C48 Co2 C49 138.94(9) . 7_565 ?
C49 Co2 C49 180.0 . 7_565 ?
C46 Co2 C47 40.91(10) . . ?
C46 Co2 C47 139.10(10) 7_565 . ?
C50 Co2 C47 110.94(10) . . ?
C50 Co2 C47 69.06(10) 7_565 . ?
C48 Co2 C47 40.96(10) 7_565 . ?
C48 Co2 C47 139.04(10) . . ?
C49 Co2 C47 110.93(9) . . ?
C49 Co2 C47 69.07(9) 7_565 . ?
C46 Co2 C47 139.09(10) . 7_565 ?
C46 Co2 C47 40.91(10) 7_565 7_565 ?
C50 Co2 C47 69.06(10) . 7_565 ?
C50 Co2 C47 110.94(10) 7_565 7_565 ?
C48 Co2 C47 139.04(10) 7_565 7_565 ?
C48 Co2 C47 40.96(10) . 7_565 ?
C49 Co2 C47 69.07(9) . 7_565 ?
C49 Co2 C47 110.94(9) 7_565 7_565 ?
C47 Co2 C47 180.0 . 7_565 ?
C3 C2 C1 121.0(2) . . ?
C7 N2 N1 117.9(2) . . ?
C20 C15 C16 120.0(2) . . ?
C20 C15 N4 120.7(2) . . ?
C16 C15 N4 119.3(2) . . ?
C18 C19 C20 122.1(2) . . ?
C6 C5 C4 121.4(3) . . ?
C19 C18 C17 117.9(2) . . ?
C19 C18 C22 121.3(3) . . ?
C17 C18 C22 120.8(3) . . ?
N3 N4 C15 111.9(2) . . ?
N3 N4 B1 122.4(2) . . ?
C15 N4 B1 124.9(2) . . ?
C3 C4 C5 118.5(2) . . ?
N2 C7 N3 128.8(2) . . ?
N2 C7 C8 114.7(2) . . ?
N3 C7 C8 116.1(2) . . ?
C18 C17 C16 122.4(3) . . ?
C7 N3 N4 114.8(2) . . ?
C4 C3 C2 120.9(2) . . ?
C10 C9 C8 120.9(3) . . ?
C19 C20 C15 119.0(2) . . ?
C19 C20 C23 119.8(2) . . ?
C15 C20 C23 121.2(2) . . ?
C5 C6 C1 120.7(2) . . ?
C17 C16 C15 118.6(2) . . ?
C17 C16 C21 119.9(2) . . ?
C15 C16 C21 121.5(2) . . ?
C13 C8 C9 117.1(3) . . ?
C13 C8 C7 122.0(2) . . ?
C9 C8 C7 120.8(2) . . ?
C8 C13 C12 121.2(3) . . ?
C11 C12 C13 121.5(3) . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 C14 121.8(3) . . ?
C10 C11 C14 120.8(3) . . ?
C11 C10 C9 121.9(3) . . ?
C31 C30 C35 115.8(3) . . ?
C31 C30 B1 123.8(2) . . ?
C35 C30 B1 120.2(2) . . ?
C26 C25 C24 122.5(3) . . ?
C27 C26 C25 120.1(3) . . ?
C25 C24 C29 115.7(3) . . ?
C25 C24 B1 122.7(2) . . ?
C29 C24 B1 121.4(2) . . ?
C34 C35 C30 122.3(3) . . ?
C28 C27 C26 119.0(3) . . ?
C33 C32 C31 120.4(3) . . ?
C28 C29 C24 121.9(3) . . ?
C32 C31 C30 122.2(3) . . ?
C27 C28 C29 120.8(3) . . ?
C32 C33 C34 118.9(3) . . ?
C33 C34 C35 120.4(3) . . ?
N4 B1 N1 102.01(19) . . ?
N4 B1 C30 107.0(2) . . ?
N1 B1 C30 113.3(2) . . ?
N4 B1 C24 111.3(2) . . ?
N1 B1 C24 106.40(19) . . ?
C30 B1 C24 116.0(2) . . ?
C56 O1 C59 105.7(2) . . ?
C38 C37 C36 108.0(2) . . ?
C38 C37 C42 126.1(3) . . ?
C36 C37 C42 125.8(3) . . ?
C38 C37 Co1 69.87(16) . . ?
C36 C37 Co1 69.33(16) . . ?
C42 C37 Co1 127.6(2) . . ?
C39 C40 C36 107.9(2) . . ?
C39 C40 C45 126.1(3) . . ?
C36 C40 C45 126.1(3) . . ?
C39 C40 Co1 69.67(15) . . ?
C36 C40 Co1 69.36(15) . . ?
C45 C40 Co1 127.0(2) . . ?
C40 C39 C38 108.1(2) . . ?
C40 C39 C44 126.0(3) . . ?
C38 C39 C44 125.9(3) . . ?
C40 C39 Co1 69.55(14) . . ?
C38 C39 Co1 69.74(15) . . ?
C44 C39 Co1 128.1(2) . . ?
C40 C36 C37 108.1(2) . . ?
C40 C36 C41 126.5(3) . . ?
C37 C36 C41 125.4(3) . . ?
C40 C36 Co1 69.72(16) . . ?
C37 C36 Co1 69.74(16) . . ?
C41 C36 Co1 128.7(2) . . ?
C37 C38 C39 108.0(2) . . ?
C37 C38 C43 126.8(3) . . ?
C39 C38 C43 125.2(3) . . ?
C37 C38 Co1 69.48(15) . . ?
C39 C38 Co1 69.41(15) . . ?
C43 C38 Co1 128.5(2) . . ?
C47 C48 C49 108.2(2) 7_565 . ?
C47 C48 C53 125.6(2) 7_565 . ?
C49 C48 C53 126.2(2) . . ?
C47 C48 Co2 69.71(13) 7_565 . ?
C49 C48 Co2 69.55(13) . . ?
C53 C48 Co2 127.70(18) . . ?
C46 C47 C48 107.7(2) . 7_565 ?
C46 C47 C52 127.1(2) . . ?
C48 C47 C52 125.1(2) 7_565 . ?
C46 C47 Co2 69.30(13) . . ?
C48 C47 Co2 69.33(13) 7_565 . ?
C52 C47 Co2 128.27(18) . . ?
C50 C49 C48 107.9(2) . . ?
C50 C49 C54 126.1(2) . . ?
C48 C49 C54 125.9(2) . . ?
C50 C49 Co2 69.49(14) . . ?
C48 C49 Co2 69.39(13) . . ?
C54 C49 Co2 128.47(18) . . ?
C47 C46 C50 108.2(2) . 7_565 ?
C47 C46 C51 125.6(2) . . ?
C50 C46 C51 126.2(2) 7_565 . ?
C47 C46 Co2 69.79(14) . . ?
C50 C46 Co2 69.50(14) 7_565 . ?
C51 C46 Co2 127.75(18) . . ?
C49 C50 C46 108.0(2) . 7_565 ?
C49 C50 C55 125.0(2) . . ?
C46 C50 C55 126.9(2) 7_565 . ?
C49 C50 Co2 69.70(14) . . ?
C46 C50 Co2 69.43(14) 7_565 . ?
C55 C50 Co2 128.51(18) . . ?
C56 C57 C58 104.0(3) . . ?
C57 C58 C59 103.9(3) . . ?
O1 C56 C57 104.9(3) . . ?
O1 C59 C58 106.4(3) . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_mo_molan349_0m
_database_code_depnum_ccdc_archive 'CCDC 1508656'
_audit_update_record             
;
2016-10-06 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/1
_shelx_SHELXL_version_number     2015/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H83 B N4 Na2 O7'
_chemical_formula_weight         1029.09

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

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

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

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

_cell_length_a                   11.0324(4)
_cell_length_b                   12.8217(5)
_cell_length_c                   20.6913(8)
_cell_angle_alpha                78.4851(12)
_cell_angle_beta                 84.7390(17)
_cell_angle_gamma                79.0342(14)
_cell_volume                     2811.20(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9668
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.26

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104408
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.712
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11468
_reflns_number_gt                9320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+4.8816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11468
_refine_ls_number_parameters     678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
NA1 Na 0.20314(9) 0.72558(8) 0.34808(5) 0.0183(2) Uani 1 1 d . . . . .
NA2 Na -0.19997(9) 1.10639(8) 0.19370(5) 0.0215(2) Uani 1 1 d . . . . .
B1 B 0.1687(2) 1.0176(2) 0.22859(13) 0.0112(5) Uani 1 1 d . . . . .
N3 N -0.05633(17) 1.03215(15) 0.27776(10) 0.0134(4) Uani 1 1 d . . . . .
N2 N 0.06853(17) 0.85425(15) 0.27815(9) 0.0123(4) Uani 1 1 d . . . . .
N1 N 0.15044(17) 0.89909(15) 0.22717(9) 0.0113(4) Uani 1 1 d . . . . .
N4 N 0.03347(17) 1.08452(15) 0.23564(9) 0.0118(4) Uani 1 1 d . . . . .
C9 C -0.1185(2) 0.76544(19) 0.35817(12) 0.0152(5) Uani 1 1 d . . . . .
H9 H -0.0611 0.7195 0.3346 0.018 Uiso 1 1 calc R U . . .
C13 C -0.2057(2) 0.9416(2) 0.37968(12) 0.0153(5) Uani 1 1 d . . . . .
H13 H -0.2088 1.0176 0.3710 0.018 Uiso 1 1 calc R U . . .
C8 C -0.1184(2) 0.87664(19) 0.34474(11) 0.0125(5) Uani 1 1 d . . . . .
C27 C 0.2390(2) 1.06431(17) 0.15934(11) 0.0133(5) Uani 1 1 d . . . . .
C7 C -0.0261(2) 0.92567(18) 0.29548(11) 0.0115(4) Uani 1 1 d . . . . .
C1 C 0.2218(2) 0.82004(18) 0.19679(11) 0.0126(5) Uani 1 1 d . . . . .
C32 C 0.3557(2) 1.09401(19) 0.15440(13) 0.0174(5) Uani 1 1 d . . . . .
H32 H 0.3922 1.0973 0.1936 0.021 Uiso 1 1 calc R U . . .
C12 C -0.2879(2) 0.8965(2) 0.42694(12) 0.0182(5) Uani 1 1 d . . . . .
H12 H -0.3460 0.9424 0.4503 0.022 Uiso 1 1 calc R U . . .
C15 C 0.0040(2) 1.19540(18) 0.23180(11) 0.0133(5) Uani 1 1 d . . . . .
C10 C -0.2014(2) 0.7213(2) 0.40544(13) 0.0192(5) Uani 1 1 d . . . . .
H10 H -0.1995 0.6454 0.4137 0.023 Uiso 1 1 calc R U . . .
C2 C 0.1845(2) 0.71835(19) 0.20153(11) 0.0149(5) Uani 1 1 d . . . . .
H2 H 0.1107 0.7052 0.2266 0.018 Uiso 1 1 calc R U . . .
C26 C 0.3552(2) 0.9427(2) 0.30617(12) 0.0189(5) Uani 1 1 d . . . . .
H26 H 0.3891 0.8995 0.2743 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2528(2) 0.63799(19) 0.17065(12) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.2236 0.5718 0.1746 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2417(2) 1.01228(18) 0.29493(11) 0.0120(5) Uani 1 1 d . . . . .
C20 C -0.1069(2) 1.2446(2) 0.26255(12) 0.0184(5) Uani 1 1 d . . . . .
H20 H -0.1592 1.2000 0.2890 0.022 Uiso 1 1 calc R U . . .
C16 C 0.0797(2) 1.26817(19) 0.19639(12) 0.0184(5) Uani 1 1 d . . . . .
H16 H 0.1576 1.2400 0.1772 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3357(2) 0.83113(19) 0.16024(12) 0.0152(5) Uani 1 1 d . . . . .
H6 H 0.3673 0.8961 0.1567 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3625(2) 0.6512(2) 0.13405(12) 0.0207(5) Uani 1 1 d . . . . .
H4 H 0.4089 0.5958 0.1130 0.025 Uiso 1 1 calc R U . . .
C28 C 0.1870(2) 1.06626(19) 0.09968(12) 0.0177(5) Uani 1 1 d . . . . .
H28 H 0.1061 1.0504 0.1008 0.021 Uiso 1 1 calc R U . . .
C14 C -0.3785(2) 0.7377(2) 0.49213(14) 0.0287(6) Uani 1 1 d . . . . .
H14A H -0.4584 0.7469 0.4727 0.043 Uiso 1 1 calc R U . . .
H14B H -0.3888 0.7748 0.5299 0.043 Uiso 1 1 calc R U . . .
H14C H -0.3473 0.6606 0.5070 0.043 Uiso 1 1 calc R U . . .
C18 C -0.0679(3) 1.4252(2) 0.21764(14) 0.0258(6) Uani 1 1 d . . . . .
H18 H -0.0928 1.5014 0.2118 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1955(2) 1.07221(19) 0.34440(12) 0.0163(5) Uani 1 1 d . . . . .
H22 H 0.1182 1.1197 0.3394 0.020 Uiso 1 1 calc R U . . .
C5 C 0.4015(2) 0.7495(2) 0.12972(12) 0.0187(5) Uani 1 1 d . . . . .
H5 H 0.4761 0.7610 0.1048 0.022 Uiso 1 1 calc R U . . .
C11 C -0.2874(2) 0.7856(2) 0.44095(12) 0.0190(5) Uani 1 1 d . . . . .
C24 C 0.3723(2) 0.9961(2) 0.40943(12) 0.0211(5) Uani 1 1 d . . . . .
H24 H 0.4166 0.9916 0.4474 0.025 Uiso 1 1 calc R U . . .
C19 C -0.1405(2) 1.3561(2) 0.25478(14) 0.0252(6) Uani 1 1 d . . . . .
H19 H -0.2159 1.3858 0.2757 0.030 Uiso 1 1 calc R U . . .
C17 C 0.0432(2) 1.3788(2) 0.18912(13) 0.0216(5) Uani 1 1 d . . . . .
H17 H 0.0955 1.4247 0.1639 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2595(2) 1.0643(2) 0.40070(12) 0.0207(5) Uani 1 1 d . . . . .
H23 H 0.2254 1.1061 0.4333 0.025 Uiso 1 1 calc R U . . .
C31 C 0.4196(3) 1.1189(2) 0.09393(14) 0.0259(6) Uani 1 1 d . . . . .
H31 H 0.4989 1.1383 0.0923 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4200(2) 0.9342(2) 0.36201(13) 0.0235(6) Uani 1 1 d . . . . .
H25 H 0.4969 0.8862 0.3677 0.028 Uiso 1 1 calc R U . . .
C29 C 0.2506(3) 1.0907(2) 0.03903(13) 0.0266(6) Uani 1 1 d . . . . .
H29 H 0.2134 1.0905 -0.0006 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3680(3) 1.1155(2) 0.03610(14) 0.0302(7) Uani 1 1 d . . . . .
H30 H 0.4127 1.1300 -0.0052 0.036 Uiso 1 1 calc R U . . .
O4 O 0.41120(17) 0.64176(14) 0.35892(9) 0.0263(4) Uani 1 1 d . . . . .
O5 O 0.15075(17) 0.55181(14) 0.36764(9) 0.0231(4) Uani 1 1 d . . . . .
O6 O 0.15830(16) 0.74712(14) 0.45799(9) 0.0223(4) Uani 1 1 d . . . . .
O1 O -0.39670(17) 1.19555(15) 0.21796(9) 0.0252(4) Uani 1 1 d . . . . .
O3 O -0.23106(17) 0.95077(16) 0.16529(10) 0.0295(4) Uani 1 1 d . . . . .
O2 O -0.1956(2) 1.19446(17) 0.08689(9) 0.0324(5) Uani 1 1 d . . . . .
O7 O 0.6239(2) 0.51153(19) 0.05303(11) 0.0405(5) Uani 1 1 d . . . . .
C39 C -0.1324(3) 1.1607(2) -0.01807(13) 0.0261(6) Uani 1 1 d . . . . .
H39A H -0.1607 1.1711 -0.0633 0.031 Uiso 1 1 calc R U . . .
H39B H -0.0728 1.0919 -0.0090 0.031 Uiso 1 1 calc R U . . .
C44 C -0.1213(2) 0.8792(2) 0.14701(13) 0.0235(6) Uani 1 1 d . . . . .
H44A H -0.0503 0.8847 0.1714 0.028 Uiso 1 1 calc R U . . .
H44B H -0.1001 0.8973 0.0990 0.028 Uiso 1 1 calc R U . . .
C33 C -0.4366(3) 1.3047(2) 0.18431(15) 0.0289(6) Uani 1 1 d . . . . .
H33A H -0.4308 1.3088 0.1359 0.035 Uiso 1 1 calc R U . . .
H33B H -0.3855 1.3538 0.1952 0.035 Uiso 1 1 calc R U . . .
C34 C -0.5690(3) 1.3343(2) 0.20889(18) 0.0373(7) Uani 1 1 d . . . . .
H34A H -0.6262 1.3159 0.1805 0.045 Uiso 1 1 calc R U . . .
H34B H -0.5905 1.4125 0.2101 0.045 Uiso 1 1 calc R U . . .
C36 C -0.4540(3) 1.1878(3) 0.28289(15) 0.0375(7) Uani 1 1 d . . . . .
H36A H -0.4002 1.2060 0.3132 0.045 Uiso 1 1 calc R U . . .
H36B H -0.4696 1.1134 0.2999 0.045 Uiso 1 1 calc R U . . .
C40 C -0.2400(3) 1.1620(3) 0.03242(14) 0.0303(6) Uani 1 1 d . . . . .
H40A H -0.3130 1.2142 0.0148 0.036 Uiso 1 1 calc R U . . .
H40B H -0.2628 1.0894 0.0458 0.036 Uiso 1 1 calc R U . . .
C37 C -0.1256(4) 1.2766(3) 0.05827(17) 0.0517(10) Uani 1 1 d . . . . .
H37A H -0.0568 1.2744 0.0863 0.062 Uiso 1 1 calc R U . . .
H37B H -0.1788 1.3488 0.0544 0.062 Uiso 1 1 calc R U . . .
C38 C -0.0753(3) 1.2560(2) -0.00913(15) 0.0334(7) Uani 1 1 d . . . . .
H38A H 0.0161 1.2374 -0.0109 0.040 Uiso 1 1 calc R U . . .
H38B H -0.1007 1.3201 -0.0437 0.040 Uiso 1 1 calc R U . . .
C35 C -0.5746(3) 1.2672(3) 0.27787(19) 0.0474(9) Uani 1 1 d . . . . .
H35A H -0.5827 1.3135 0.3115 0.057 Uiso 1 1 calc R U . . .
H35B H -0.6458 1.2287 0.2843 0.057 Uiso 1 1 calc R U . . .
C42A C -0.2708(12) 0.7731(9) 0.1958(6) 0.062(3) Uani 0.499(4) 1 d . . P A 1
H42A H -0.2666 0.7360 0.2425 0.075 Uiso 0.499(4) 1 calc R U P A 1
H42B H -0.3222 0.7375 0.1732 0.075 Uiso 0.499(4) 1 calc R U P A 1
C42B C -0.2866(7) 0.7869(6) 0.1647(4) 0.0230(18) Uani 0.501(4) 1 d . . P A 2
H42C H -0.3209 0.7263 0.1930 0.028 Uiso 0.501(4) 1 calc R U P A 2
H42D H -0.3139 0.7964 0.1193 0.028 Uiso 0.501(4) 1 calc R U P A 2
C41 C -0.3254(3) 0.8892(3) 0.1918(2) 0.0486(9) Uani 1 1 d . . . . .
H41A H -0.3961 0.9092 0.1628 0.058 Uiso 1 1 calc R U . A 1
H41B H -0.3556 0.9037 0.2362 0.058 Uiso 1 1 calc R U . A 1
C43 C -0.1520(3) 0.7677(3) 0.1651(2) 0.0582(11) Uani 1 1 d . . . . .
H43A H -0.1482 0.7362 0.1249 0.070 Uiso 1 1 calc R U . A 1
H43B H -0.0910 0.7208 0.1954 0.070 Uiso 1 1 calc R U . A 1
C53 C 0.0710(2) 0.8390(2) 0.47403(13) 0.0232(6) Uani 1 1 d . . . . .
H53A H -0.0148 0.8260 0.4747 0.028 Uiso 1 1 calc R U . . .
H53B H 0.0798 0.9050 0.4410 0.028 Uiso 1 1 calc R U . . .
C49 C 0.0893(3) 0.5094(2) 0.42882(13) 0.0233(6) Uani 1 1 d . . . . .
H49A H 0.0265 0.5667 0.4442 0.028 Uiso 1 1 calc R U . . .
H49B H 0.1496 0.4798 0.4634 0.028 Uiso 1 1 calc R U . . .
C51 C 0.1176(3) 0.3776(2) 0.36140(14) 0.0292(6) Uani 1 1 d . . . . .
H51A H 0.1904 0.3276 0.3809 0.035 Uiso 1 1 calc R U . . .
H51B H 0.0767 0.3404 0.3343 0.035 Uiso 1 1 calc R U . . .
C52 C 0.1528(3) 0.4811(2) 0.32148(14) 0.0285(6) Uani 1 1 d . . . . .
H52A H 0.2364 0.4664 0.2997 0.034 Uiso 1 1 calc R U . . .
H52B H 0.0930 0.5142 0.2871 0.034 Uiso 1 1 calc R U . . .
C48 C 0.5040(3) 0.6636(2) 0.30732(15) 0.0320(7) Uani 1 1 d . . . . .
H48A H 0.5570 0.7101 0.3194 0.038 Uiso 1 1 calc R U . . .
H48B H 0.4653 0.7005 0.2656 0.038 Uiso 1 1 calc R U . . .
C50 C 0.0284(3) 0.4207(2) 0.41426(15) 0.0336(7) Uani 1 1 d . . . . .
H50A H -0.0549 0.4500 0.3975 0.040 Uiso 1 1 calc R U . . .
H50B H 0.0217 0.3639 0.4540 0.040 Uiso 1 1 calc R U . . .
C54 C 0.1008(3) 0.8516(3) 0.54159(17) 0.0406(8) Uani 1 1 d . . . . .
H54A H 0.0913 0.9290 0.5443 0.049 Uiso 1 1 calc R U . . .
H54B H 0.0457 0.8168 0.5764 0.049 Uiso 1 1 calc R U . . .
C57 C 0.7107(3) 0.5447(3) 0.08728(17) 0.0398(8) Uani 1 1 d . . . . .
H57A H 0.7500 0.4832 0.1201 0.048 Uiso 1 1 calc R U . . .
H57B H 0.6694 0.6031 0.1108 0.048 Uiso 1 1 calc R U . . .
C56 C 0.2535(3) 0.7176(3) 0.50403(15) 0.0316(7) Uani 1 1 d . . . . .
H56A H 0.3355 0.7185 0.4803 0.038 Uiso 1 1 calc R U . . .
H56B H 0.2520 0.6438 0.5297 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4479(3) 0.5343(2) 0.39574(16) 0.0352(7) Uani 1 1 d . . . . .
H45A H 0.3849 0.4895 0.3939 0.042 Uiso 1 1 calc R U . . .
H45B H 0.4569 0.5368 0.4426 0.042 Uiso 1 1 calc R U . . .
C55 C 0.2306(3) 0.7975(3) 0.54917(17) 0.0432(8) Uani 1 1 d . . . . .
H55A H 0.2434 0.7604 0.5954 0.052 Uiso 1 1 calc R U . . .
H55B H 0.2871 0.8506 0.5367 0.052 Uiso 1 1 calc R U . . .
C60 C 0.6198(4) 0.5808(3) -0.01078(17) 0.0451(8) Uani 1 1 d . . . . .
H60A H 0.5700 0.6530 -0.0084 0.054 Uiso 1 1 calc R U . . .
H60B H 0.5847 0.5489 -0.0430 0.054 Uiso 1 1 calc R U . . .
C59 C 0.7542(4) 0.5880(3) -0.0291(2) 0.0596(12) Uani 1 1 d . . . . .
H59A H 0.7963 0.5261 -0.0495 0.072 Uiso 1 1 calc R U . . .
H59B H 0.7625 0.6562 -0.0601 0.072 Uiso 1 1 calc R U . . .
C47 C 0.5787(4) 0.5550(3) 0.2999(2) 0.0653(13) Uani 1 1 d . . . . .
H47A H 0.5451 0.5248 0.2663 0.078 Uiso 1 1 calc R U . . .
H47B H 0.6663 0.5603 0.2871 0.078 Uiso 1 1 calc R U . . .
C58 C 0.8062(4) 0.5847(3) 0.0364(2) 0.0599(11) Uani 1 1 d . . . . .
H58A H 0.8866 0.5349 0.0411 0.072 Uiso 1 1 calc R U . . .
H58B H 0.8179 0.6576 0.0408 0.072 Uiso 1 1 calc R U . . .
C46 C 0.5664(4) 0.4884(3) 0.3657(2) 0.0710(14) Uani 1 1 d . . . . .
H46A H 0.5672 0.4124 0.3623 0.085 Uiso 1 1 calc R U . . .
H46B H 0.6353 0.4906 0.3926 0.085 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NA1 O6 2.342(2) . ?
NA1 N2 2.351(2) . ?
NA1 O4 2.352(2) . ?
NA1 O5 2.356(2) . ?
NA1 N1 3.016(2) . ?
NA1 C2 3.079(3) . ?
NA1 C1 3.126(2) . ?
NA2 O2 2.273(2) . ?
NA2 O3 2.283(2) . ?
NA2 O1 2.314(2) . ?
NA2 N3 2.390(2) . ?
NA2 N4 2.739(2) . ?
NA2 C20 2.862(3) . ?
NA2 C15 2.941(2) . ?
B1 N1 1.577(3) . ?
B1 N4 1.583(3) . ?
B1 C27 1.626(3) . ?
B1 C21 1.637(3) . ?
N3 C7 1.326(3) . ?
N3 N4 1.433(3) . ?
N2 C7 1.325(3) . ?
N2 N1 1.428(3) . ?
N1 C1 1.379(3) . ?
N4 C15 1.385(3) . ?
C9 C10 1.388(3) . ?
C9 C8 1.397(3) . ?
C13 C12 1.387(3) . ?
C13 C8 1.397(3) . ?
C8 C7 1.506(3) . ?
C27 C32 1.399(3) . ?
C27 C28 1.402(3) . ?
C1 C6 1.422(3) . ?
C1 C2 1.423(3) . ?
C32 C31 1.389(4) . ?
C12 C11 1.392(4) . ?
C15 C16 1.420(3) . ?
C15 C20 1.423(3) . ?
C10 C11 1.392(4) . ?
C2 C3 1.384(3) . ?
C26 C25 1.390(4) . ?
C26 C21 1.401(3) . ?
C3 C4 1.388(4) . ?
C21 C22 1.403(3) . ?
C20 C19 1.387(3) . ?
C16 C17 1.381(3) . ?
C6 C5 1.382(3) . ?
C4 C5 1.391(4) . ?
C28 C29 1.389(4) . ?
C14 C11 1.512(3) . ?
C18 C19 1.379(4) . ?
C18 C17 1.391(4) . ?
C22 C23 1.394(3) . ?
C24 C23 1.382(4) . ?
C24 C25 1.388(4) . ?
C31 C30 1.383(4) . ?
C29 C30 1.384(4) . ?
O4 C48 1.434(3) . ?
O4 C45 1.438(3) . ?
O5 C49 1.437(3) . ?
O5 C52 1.439(3) . ?
O6 C56 1.429(3) . ?
O6 C53 1.446(3) . ?
O1 C36 1.425(4) . ?
O1 C33 1.439(3) . ?
O3 C41 1.429(4) . ?
O3 C44 1.444(3) . ?
O2 C37 1.426(4) . ?
O2 C40 1.432(3) . ?
O7 C57 1.414(4) . ?
O7 C60 1.436(4) . ?
C39 C40 1.508(4) . ?
C39 C38 1.526(4) . ?
C44 C43 1.498(4) . ?
C33 C34 1.505(4) . ?
C34 C35 1.515(5) . ?
C36 C35 1.512(5) . ?
C37 C38 1.507(5) . ?
C42Aa C43 1.399(12) . ?
C42Aa C41 1.485(13) . ?
C42Bb C43 1.459(8) . ?
C42Bb C41 1.502(9) . ?
C53 C54 1.511(4) . ?
C49 C50 1.517(4) . ?
C51 C52 1.514(4) . ?
C51 C50 1.518(4) . ?
C48 C47 1.506(4) . ?
C54 C55 1.475(4) . ?
C57 C58 1.506(5) . ?
C56 C55 1.491(4) . ?
C45 C46 1.465(5) . ?
C60 C59 1.512(6) . ?
C59 C58 1.509(6) . ?
C47 C46 1.465(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 NA1 N2 110.27(7) . . ?
O6 NA1 O4 97.38(7) . . ?
N2 NA1 O4 143.27(8) . . ?
O6 NA1 O5 93.72(7) . . ?
N2 NA1 O5 112.91(8) . . ?
O4 NA1 O5 88.03(7) . . ?
O6 NA1 N1 126.11(7) . . ?
N2 NA1 N1 27.46(6) . . ?
O4 NA1 N1 115.89(7) . . ?
O5 NA1 N1 126.51(7) . . ?
O6 NA1 C2 164.15(7) . . ?
N2 NA1 C2 56.75(7) . . ?
O4 NA1 C2 98.30(7) . . ?
O5 NA1 C2 84.54(7) . . ?
N1 NA1 C2 47.02(6) . . ?
O6 NA1 C1 151.39(7) . . ?
N2 NA1 C1 47.54(6) . . ?
O4 NA1 C1 97.60(7) . . ?
O5 NA1 C1 111.02(7) . . ?
N1 NA1 C1 25.87(5) . . ?
C2 NA1 C1 26.50(6) . . ?
O2 NA2 O3 92.74(8) . . ?
O2 NA2 O1 93.58(8) . . ?
O3 NA2 O1 104.42(8) . . ?
O2 NA2 N3 137.60(8) . . ?
O3 NA2 N3 99.78(8) . . ?
O1 NA2 N3 121.49(8) . . ?
O2 NA2 N4 106.40(8) . . ?
O3 NA2 N4 111.31(7) . . ?
O1 NA2 N4 137.64(7) . . ?
N3 NA2 N4 31.51(6) . . ?
O2 NA2 C20 103.54(8) . . ?
O3 NA2 C20 159.17(8) . . ?
O1 NA2 C20 87.66(7) . . ?
N3 NA2 C20 59.41(7) . . ?
N4 NA2 C20 51.86(6) . . ?
O2 NA2 C15 95.40(8) . . ?
O3 NA2 C15 138.59(8) . . ?
O1 NA2 C15 115.46(7) . . ?
N3 NA2 C15 50.12(7) . . ?
N4 NA2 C15 27.93(6) . . ?
C20 NA2 C15 28.34(7) . . ?
N1 B1 N4 105.23(17) . . ?
N1 B1 C27 108.54(18) . . ?
N4 B1 C27 110.90(18) . . ?
N1 B1 C21 107.39(18) . . ?
N4 B1 C21 109.22(18) . . ?
C27 B1 C21 115.04(19) . . ?
C7 N3 N4 115.82(18) . . ?
C7 N3 NA2 119.40(15) . . ?
N4 N3 NA2 87.80(12) . . ?
C7 N2 N1 114.11(18) . . ?
C7 N2 NA1 127.56(15) . . ?
N1 N2 NA1 103.15(13) . . ?
C1 N1 N2 111.34(17) . . ?
C1 N1 B1 130.66(19) . . ?
N2 N1 B1 115.64(17) . . ?
C1 N1 NA1 81.51(12) . . ?
N2 N1 NA1 49.39(10) . . ?
B1 N1 NA1 119.11(13) . . ?
C15 N4 N3 110.33(18) . . ?
C15 N4 B1 125.40(18) . . ?
N3 N4 B1 117.75(17) . . ?
C15 N4 NA2 84.18(13) . . ?
N3 N4 NA2 60.69(10) . . ?
B1 N4 NA2 141.66(14) . . ?
C10 C9 C8 120.9(2) . . ?
C12 C13 C8 120.9(2) . . ?
C13 C8 C9 117.7(2) . . ?
C13 C8 C7 120.5(2) . . ?
C9 C8 C7 121.7(2) . . ?
C32 C27 C28 116.4(2) . . ?
C32 C27 B1 124.2(2) . . ?
C28 C27 B1 119.2(2) . . ?
N2 C7 N3 132.7(2) . . ?
N2 C7 C8 113.96(19) . . ?
N3 C7 C8 113.32(19) . . ?
N1 C1 C6 124.4(2) . . ?
N1 C1 C2 120.5(2) . . ?
C6 C1 C2 115.1(2) . . ?
N1 C1 NA1 72.62(12) . . ?
C6 C1 NA1 123.40(15) . . ?
C2 C1 NA1 74.90(13) . . ?
C31 C32 C27 122.0(2) . . ?
C13 C12 C11 121.5(2) . . ?
N4 C15 C16 123.1(2) . . ?
N4 C15 C20 121.7(2) . . ?
C16 C15 C20 115.2(2) . . ?
N4 C15 NA2 67.89(12) . . ?
C16 C15 NA2 132.79(16) . . ?
C20 C15 NA2 72.75(13) . . ?
C9 C10 C11 121.5(2) . . ?
C3 C2 C1 121.9(2) . . ?
C3 C2 NA1 123.36(16) . . ?
C1 C2 NA1 78.60(13) . . ?
C25 C26 C21 122.7(2) . . ?
C2 C3 C4 122.0(2) . . ?
C26 C21 C22 115.8(2) . . ?
C26 C21 B1 120.4(2) . . ?
C22 C21 B1 123.7(2) . . ?
C19 C20 C15 121.6(2) . . ?
C19 C20 NA2 126.53(18) . . ?
C15 C20 NA2 78.91(14) . . ?
C17 C16 C15 121.7(2) . . ?
C5 C6 C1 121.5(2) . . ?
C3 C4 C5 116.9(2) . . ?
C29 C28 C27 121.8(2) . . ?
C19 C18 C17 117.4(2) . . ?
C23 C22 C21 122.1(2) . . ?
C6 C5 C4 122.5(2) . . ?
C10 C11 C12 117.5(2) . . ?
C10 C11 C14 121.6(2) . . ?
C12 C11 C14 120.9(2) . . ?
C23 C24 C25 119.2(2) . . ?
C18 C19 C20 122.0(2) . . ?
C16 C17 C18 122.0(2) . . ?
C24 C23 C22 120.3(2) . . ?
C30 C31 C32 120.1(3) . . ?
C24 C25 C26 119.8(2) . . ?
C30 C29 C28 120.2(3) . . ?
C31 C30 C29 119.3(2) . . ?
C48 O4 C45 108.8(2) . . ?
C48 O4 NA1 121.46(16) . . ?
C45 O4 NA1 122.96(17) . . ?
C49 O5 C52 109.20(19) . . ?
C49 O5 NA1 121.40(14) . . ?
C52 O5 NA1 128.60(15) . . ?
C56 O6 C53 109.49(19) . . ?
C56 O6 NA1 120.32(16) . . ?
C53 O6 NA1 120.76(15) . . ?
C36 O1 C33 106.5(2) . . ?
C36 O1 NA2 123.86(17) . . ?
C33 O1 NA2 119.36(16) . . ?
C41 O3 C44 109.5(2) . . ?
C41 O3 NA2 127.13(19) . . ?
C44 O3 NA2 115.98(15) . . ?
C37 O2 C40 105.6(2) . . ?
C37 O2 NA2 127.07(19) . . ?
C40 O2 NA2 125.97(18) . . ?
C57 O7 C60 105.7(2) . . ?
C40 C39 C38 102.9(2) . . ?
O3 C44 C43 105.6(2) . . ?
O1 C33 C34 105.0(2) . . ?
C33 C34 C35 104.0(3) . . ?
O1 C36 C35 106.7(3) . . ?
O2 C40 C39 104.0(2) . . ?
O2 C37 C38 107.8(2) . . ?
C37 C38 C39 104.0(2) . . ?
C36 C35 C34 105.3(3) . . ?
C43 C42Aa C41 107.5(7) . . ?
C43 C42Bb C41 103.5(5) . . ?
O3 C41 C42A 107.7(5) . . ?
O3 C41 C42B 103.4(4) . . ?
C42Aa C43 C44 109.3(5) . . ?
C42Bb C43 C44 103.4(4) . . ?
O6 C53 C54 106.1(2) . . ?
O5 C49 C50 105.8(2) . . ?
C52 C51 C50 101.3(2) . . ?
O5 C52 C51 106.1(2) . . ?
O4 C48 C47 105.7(2) . . ?
C49 C50 C51 101.9(2) . . ?
C55 C54 C53 105.1(2) . . ?
O7 C57 C58 106.9(3) . . ?
O6 C56 C55 107.8(2) . . ?
O4 C45 C46 107.4(3) . . ?
C54 C55 C56 105.6(3) . . ?
O7 C60 C59 103.2(3) . . ?
C58 C59 C60 103.3(3) . . ?
C46 C47 C48 103.7(3) . . ?
C57 C58 C59 104.6(3) . . ?
C45 C46 C47 106.3(3) . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_mo_molan379_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1508657'
_audit_update_record             
;
2016-10-06 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/1
_shelx_SHELXL_version_number     2015/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H122 B2 N8 Na4 O7'
_chemical_formula_weight         1637.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.2345(9)
_cell_length_b                   19.0244(14)
_cell_length_c                   22.8548(15)
_cell_angle_alpha                88.975(2)
_cell_angle_beta                 78.902(2)
_cell_angle_gamma                81.576(2)
_cell_volume                     5585.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      24.72

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.33
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_max          0.47
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86821
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.877
_diffrn_reflns_theta_max         24.814
_diffrn_reflns_theta_full        24.814
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             19067
_reflns_number_gt                13763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0869P)²+7.4986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19067
_refine_ls_number_parameters     1120
_refine_ls_number_restraints     1041
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
NA1 Na 0.73047(8) 0.30053(6) 0.26865(5) 0.0241(2) Uani 1 1 d . . . . .
NA2 Na 0.53081(8) 0.24928(6) 0.24521(5) 0.0256(3) Uani 1 1 d . . . . .
NA3 Na 0.52853(9) 0.20252(7) 0.51374(5) 0.0352(3) Uani 1 1 d . . . . .
NA4 Na 0.73328(12) 0.35169(7) 0.00547(5) 0.0466(4) Uani 1 1 d . . . . .
O1 O 0.38542(17) 0.21064(12) 0.22800(11) 0.0410(6) Uani 1 1 d . U . . .
O2 O 0.8249(2) 0.23875(14) 0.00528(11) 0.0583(7) Uani 1 1 d . U . . .
O3 O 0.4577(2) 0.32185(13) 0.52988(11) 0.0551(7) Uani 1 1 d . U . . .
O4 O 0.61188(18) 0.20797(13) 0.59418(11) 0.0445(6) Uani 1 1 d . U . . .
O5 O 0.38822(17) 0.15875(13) 0.56903(10) 0.0440(6) Uani 1 1 d . U . . .
O6 O 0.6404(3) 0.34224(15) -0.06822(11) 0.0664(9) Uani 1 1 d . U . . .
O7 O 0.8785(3) 0.38759(16) -0.04996(14) 0.0870(12) Uani 1 1 d . U . . .
N1 N 0.67170(19) 0.45670(12) 0.12252(10) 0.0240(5) Uani 1 1 d . U . . .
N2 N 0.65086(19) 0.39115(12) 0.10104(10) 0.0241(5) Uani 1 1 d . U . . .
N3 N 0.61957(18) 0.34271(12) 0.20122(10) 0.0220(5) Uani 1 1 d . U . . .
N4 N 0.63904(18) 0.40840(12) 0.22705(10) 0.0219(5) Uani 1 1 d . U . . .
N5 N 0.71040(17) 0.12644(12) 0.40897(10) 0.0221(5) Uani 1 1 d . U . . .
N6 N 0.60628(17) 0.16248(12) 0.41560(10) 0.0208(5) Uani 1 1 d . U . . .
N7 N 0.63912(17) 0.20967(12) 0.31493(10) 0.0207(5) Uani 1 1 d . U . . .
N8 N 0.74798(17) 0.17503(12) 0.30461(10) 0.0197(5) Uani 1 1 d . U . . .
C1 C 0.6802(2) 0.50638(15) 0.07785(13) 0.0284(7) Uani 1 1 d . U . . .
C2 C 0.6297(3) 0.50419(16) 0.02903(13) 0.0323(7) Uani 1 1 d . U . . .
H2 H 0.5889 0.4676 0.0266 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6388(3) 0.55502(17) -0.01586(15) 0.0415(8) Uani 1 1 d . U . . .
H3 H 0.6041 0.5523 -0.0483 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6971(3) 0.60913(18) -0.01409(15) 0.0468(9) Uani 1 1 d . U . . .
H4 H 0.7023 0.6437 -0.0446 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7482(3) 0.61175(17) 0.03339(15) 0.0439(9) Uani 1 1 d . U . . .
H5 H 0.7887 0.6487 0.0351 0.053 Uiso 1 1 calc R U . . .
C6 C 0.7414(3) 0.56173(16) 0.07819(14) 0.0348(7) Uani 1 1 d . U . . .
H6 H 0.7782 0.5645 0.1097 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6300(2) 0.34274(14) 0.14185(12) 0.0222(6) Uani 1 1 d . U . . .
C8 C 0.6059(2) 0.27591(15) 0.11716(12) 0.0248(6) Uani 1 1 d . U . . .
C9 C 0.5333(2) 0.27930(16) 0.08011(13) 0.0302(7) Uani 1 1 d . U . . .
H9 H 0.5028 0.3243 0.0683 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5049(3) 0.21813(18) 0.06028(14) 0.0379(8) Uani 1 1 d . U . . .
H10 H 0.4552 0.2219 0.0350 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5476(3) 0.15125(17) 0.07675(14) 0.0398(8) Uani 1 1 d . U . . .
C12 C 0.6203(3) 0.14773(16) 0.11333(14) 0.0384(8) Uani 1 1 d . U . . .
H12 H 0.6507 0.1026 0.1250 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6496(3) 0.20871(15) 0.13320(13) 0.0304(7) Uani 1 1 d . U . . .
H13 H 0.7000 0.2047 0.1581 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5184(4) 0.0836(2) 0.0547(2) 0.0624(12) Uani 1 1 d . U . . .
H14A H 0.5653 0.0425 0.0652 0.094 Uiso 1 1 calc R U . . .
H14B H 0.5244 0.0854 0.0113 0.094 Uiso 1 1 calc R U . . .
H14C H 0.4465 0.0792 0.0735 0.094 Uiso 1 1 calc R U . . .
C15 C 0.5457(2) 0.44409(14) 0.26352(12) 0.0233(6) Uani 1 1 d . U . . .
C16 C 0.5532(2) 0.46621(15) 0.32109(13) 0.0288(7) Uani 1 1 d . U . . .
C17 C 0.4676(3) 0.50462(16) 0.35754(15) 0.0366(7) Uani 1 1 d . U . . .
H17 H 0.4745 0.5199 0.3957 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3731(3) 0.52132(17) 0.34033(15) 0.0417(8) Uani 1 1 d . U . . .
C19 C 0.3649(3) 0.49789(16) 0.28492(15) 0.0361(7) Uani 1 1 d . U . . .
H19 H 0.2996 0.5082 0.2728 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4483(2) 0.45963(15) 0.24588(13) 0.0272(6) Uani 1 1 d . U . . .
C21 C 0.6508(2) 0.44704(18) 0.34596(13) 0.0338(7) Uani 1 1 d . U . . .
H21A H 0.6425 0.4710 0.3845 0.051 Uiso 1 1 calc R U . . .
H21B H 0.7098 0.4621 0.3183 0.051 Uiso 1 1 calc R U . . .
H21C H 0.6637 0.3955 0.3513 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2792(3) 0.5610(2) 0.3819(2) 0.0702(13) Uani 1 1 d . U . . .
H22A H 0.2452 0.5994 0.3602 0.105 Uiso 1 1 calc R U . . .
H22B H 0.3020 0.5812 0.4155 0.105 Uiso 1 1 calc R U . . .
H22C H 0.2300 0.5281 0.3970 0.105 Uiso 1 1 calc R U . . .
C23 C 0.4280(2) 0.43877(17) 0.18613(14) 0.0325(7) Uani 1 1 d . U . . .
H23A H 0.3600 0.4632 0.1807 0.049 Uiso 1 1 calc R U . . .
H23B H 0.4285 0.3873 0.1847 0.049 Uiso 1 1 calc R U . . .
H23C H 0.4824 0.4523 0.1543 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8319(2) 0.41032(14) 0.17070(12) 0.0244(6) Uani 1 1 d . U . . .
C25 C 0.8915(2) 0.39943(16) 0.11331(14) 0.0307(7) Uani 1 1 d . U . . .
H25 H 0.8592 0.4126 0.0802 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9953(3) 0.37025(18) 0.10253(15) 0.0391(8) Uani 1 1 d . U . . .
H26 H 1.0328 0.3642 0.0627 0.047 Uiso 1 1 calc R U . . .
C27 C 1.0450(3) 0.34984(18) 0.14934(16) 0.0401(8) Uani 1 1 d . U . . .
H27 H 1.1167 0.3303 0.1420 0.048 Uiso 1 1 calc R U . . .
C28 C 0.9888(3) 0.35829(18) 0.20706(15) 0.0376(8) Uani 1 1 d . U . . .
H28 H 1.0213 0.3437 0.2398 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8850(2) 0.38812(16) 0.21685(14) 0.0301(7) Uani 1 1 d . U . . .
H29 H 0.8479 0.3938 0.2568 0.036 Uiso 1 1 calc R U . . .
C30 C 0.7042(2) 0.53208(15) 0.21162(13) 0.0280(7) Uani 1 1 d . U . . .
C31 C 0.7827(3) 0.55489(17) 0.23588(14) 0.0343(7) Uani 1 1 d . U . . .
H31 H 0.8455 0.5232 0.2353 0.041 Uiso 1 1 calc R U . . .
C32 C 0.7728(3) 0.6221(2) 0.26084(18) 0.0498(9) Uani 1 1 d . U . . .
H32 H 0.8280 0.6355 0.2773 0.060 Uiso 1 1 calc R U . . .
C33 C 0.6829(3) 0.6696(2) 0.26179(18) 0.0544(11) Uani 1 1 d . U . . .
H33 H 0.6759 0.7158 0.2785 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6035(3) 0.64888(18) 0.23806(16) 0.0446(9) Uani 1 1 d . U . . .
H34 H 0.5410 0.6808 0.2388 0.054 Uiso 1 1 calc R U . . .
C35 C 0.6145(3) 0.58155(16) 0.21313(14) 0.0322(7) Uani 1 1 d . U . . .
H35 H 0.5592 0.5687 0.1965 0.039 Uiso 1 1 calc R U . . .
C36 C 0.7206(2) 0.07914(14) 0.45449(12) 0.0213(6) Uani 1 1 d . U . . .
C37 C 0.6338(2) 0.05031(14) 0.48625(12) 0.0225(6) Uani 1 1 d . U . . .
H37 H 0.5673 0.0645 0.4763 0.027 Uiso 1 1 calc R U . . .
C38 C 0.6435(2) 0.00177(15) 0.53158(13) 0.0278(6) Uani 1 1 d . U . . .
H38 H 0.5836 -0.0166 0.5521 0.033 Uiso 1 1 calc R U . . .
C39 C 0.7390(2) -0.02039(16) 0.54752(13) 0.0298(7) Uani 1 1 d . U . . .
H39 H 0.7454 -0.0540 0.5783 0.036 Uiso 1 1 calc R U . . .
C40 C 0.8250(2) 0.00788(15) 0.51728(13) 0.0265(6) Uani 1 1 d . U . . .
H40 H 0.8908 -0.0067 0.5278 0.032 Uiso 1 1 calc R U . . .
C41 C 0.8174(2) 0.05648(15) 0.47238(12) 0.0243(6) Uani 1 1 d . U . . .
H41 H 0.8778 0.0752 0.4530 0.029 Uiso 1 1 calc R U . . .
C42 C 0.5842(2) 0.19953(14) 0.36919(12) 0.0199(6) Uani 1 1 d . U . . .
C43 C 0.4720(2) 0.23323(14) 0.37698(11) 0.0200(6) Uani 1 1 d . U . . .
C44 C 0.3932(2) 0.19302(15) 0.39919(13) 0.0259(6) Uani 1 1 d . U . . .
H44 H 0.4106 0.1465 0.4135 0.031 Uiso 1 1 calc R U . . .
C45 C 0.2897(2) 0.22040(16) 0.40058(14) 0.0294(7) Uani 1 1 d . U . . .
H45 H 0.2373 0.1921 0.4159 0.035 Uiso 1 1 calc R U . . .
C46 C 0.2610(2) 0.28783(16) 0.38019(14) 0.0295(7) Uani 1 1 d . U . . .
C47 C 0.3394(2) 0.32832(16) 0.35965(13) 0.0291(7) Uani 1 1 d . U . . .
H47 H 0.3217 0.3753 0.3463 0.035 Uiso 1 1 calc R U . . .
C48 C 0.4431(2) 0.30172(14) 0.35816(12) 0.0229(6) Uani 1 1 d . U . . .
H48 H 0.4951 0.3308 0.3441 0.028 Uiso 1 1 calc R U . . .
C49 C 0.1486(3) 0.3157(2) 0.37856(19) 0.0500(10) Uani 1 1 d . U . . .
H49A H 0.1439 0.3373 0.3397 0.075 Uiso 1 1 calc R U . . .
H49B H 0.1215 0.3515 0.4102 0.075 Uiso 1 1 calc R U . . .
H49C H 0.1074 0.2764 0.3847 0.075 Uiso 1 1 calc R U . . .
C50 C 0.7671(2) 0.12209(14) 0.25866(12) 0.0226(6) Uani 1 1 d . U . . .
C51 C 0.8553(2) 0.12279(15) 0.21294(12) 0.0253(6) Uani 1 1 d . U . . .
C52 C 0.8786(3) 0.07176(16) 0.16781(13) 0.0336(7) Uani 1 1 d . U . . .
H52 H 0.9393 0.0727 0.1380 0.040 Uiso 1 1 calc R U . . .
C53 C 0.8173(3) 0.01977(17) 0.16432(14) 0.0392(8) Uani 1 1 d . U . . .
C54 C 0.7300(3) 0.01942(16) 0.20920(14) 0.0356(7) Uani 1 1 d . U . . .
H54 H 0.6868 -0.0161 0.2080 0.043 Uiso 1 1 calc R U . . .
C55 C 0.7031(2) 0.06898(15) 0.25591(13) 0.0263(6) Uani 1 1 d . U . . .
C56 C 0.9248(2) 0.17871(17) 0.21008(13) 0.0296(7) Uani 1 1 d . U . . .
H56A H 0.9855 0.1670 0.1779 0.044 Uiso 1 1 calc R U . . .
H56B H 0.9481 0.1809 0.2481 0.044 Uiso 1 1 calc R U . . .
H56C H 0.8865 0.2249 0.2023 0.044 Uiso 1 1 calc R U . . .
C57 C 0.8408(4) -0.0328(2) 0.11302(17) 0.0562(11) Uani 1 1 d . U . . .
H57A H 0.8312 -0.0803 0.1284 0.084 Uiso 1 1 calc R U . . .
H57B H 0.9129 -0.0335 0.0921 0.084 Uiso 1 1 calc R U . . .
H57C H 0.7936 -0.0188 0.0853 0.084 Uiso 1 1 calc R U . . .
C58 C 0.6081(2) 0.06076(16) 0.30264(13) 0.0301(7) Uani 1 1 d . U . . .
H58A H 0.5836 0.0160 0.2958 0.045 Uiso 1 1 calc R U . . .
H58B H 0.5530 0.1005 0.3001 0.045 Uiso 1 1 calc R U . . .
H58C H 0.6261 0.0604 0.3423 0.045 Uiso 1 1 calc R U . . .
C59 C 0.8049(2) 0.23740(15) 0.39094(12) 0.0227(6) Uani 1 1 d . U . . .
C60 C 0.7640(2) 0.25609(16) 0.45045(13) 0.0288(7) Uani 1 1 d . U . . .
H60 H 0.7282 0.2233 0.4751 0.035 Uiso 1 1 calc R U . . .
C61 C 0.7732(2) 0.32010(18) 0.47532(15) 0.0365(7) Uani 1 1 d . U . . .
H61 H 0.7430 0.3306 0.5159 0.044 Uiso 1 1 calc R U . . .
C62 C 0.8263(3) 0.36874(18) 0.44117(15) 0.0378(8) Uani 1 1 d . U . . .
H62 H 0.8326 0.4129 0.4579 0.045 Uiso 1 1 calc R U . . .
C63 C 0.8703(2) 0.35195(16) 0.38204(15) 0.0332(7) Uani 1 1 d . U . . .
H63 H 0.9081 0.3843 0.3581 0.040 Uiso 1 1 calc R U . . .
C64 C 0.8591(2) 0.28786(15) 0.35811(13) 0.0259(6) Uani 1 1 d . U . . .
H64 H 0.8896 0.2775 0.3175 0.031 Uiso 1 1 calc R U . . .
C65 C 0.9046(2) 0.10766(15) 0.34863(11) 0.0216(6) Uani 1 1 d . U . . .
C66 C 1.0000(2) 0.12948(16) 0.35150(12) 0.0259(6) Uani 1 1 d . U . . .
H66 H 1.0012 0.1779 0.3605 0.031 Uiso 1 1 calc R U . . .
C67 C 1.0932(2) 0.08295(17) 0.34165(13) 0.0313(7) Uani 1 1 d . U . . .
H67 H 1.1564 0.0999 0.3439 0.038 Uiso 1 1 calc R U . . .
C68 C 1.0940(2) 0.01258(18) 0.32863(14) 0.0378(8) Uani 1 1 d . U . . .
H68 H 1.1575 -0.0194 0.3223 0.045 Uiso 1 1 calc R U . . .
C69 C 1.0013(3) -0.01141(17) 0.32486(13) 0.0345(7) Uani 1 1 d . U . . .
H69 H 1.0010 -0.0600 0.3160 0.041 Uiso 1 1 calc R U . . .
C70 C 0.9086(2) 0.03571(16) 0.33413(12) 0.0279(6) Uani 1 1 d . U . . .
H70 H 0.8461 0.0187 0.3305 0.034 Uiso 1 1 calc R U . . .
C71 C 0.3686(3) 0.1381(2) 0.23299(18) 0.0500(9) Uani 1 1 d . U . . .
H71A H 0.3578 0.1234 0.2752 0.060 Uiso 1 1 calc R U . . .
H71B H 0.4291 0.1067 0.2102 0.060 Uiso 1 1 calc R U . . .
C72 C 0.2727(3) 0.1344(2) 0.20753(19) 0.0599(11) Uani 1 1 d . U . . .
H72A H 0.2904 0.1265 0.1638 0.072 Uiso 1 1 calc R U . . .
H72B H 0.2345 0.0963 0.2263 0.072 Uiso 1 1 calc R U . . .
C73 C 0.2109(3) 0.2065(2) 0.2230(2) 0.0572(11) Uani 1 1 d . U . . .
H73A H 0.1732 0.2089 0.2649 0.069 Uiso 1 1 calc R U . . .
H73B H 0.1606 0.2196 0.1963 0.069 Uiso 1 1 calc R U . . .
C74 C 0.2950(3) 0.2533(2) 0.21325(17) 0.0449(9) Uani 1 1 d . U . . .
H74A H 0.3092 0.2686 0.1712 0.054 Uiso 1 1 calc R U . . .
H74B H 0.2741 0.2960 0.2393 0.054 Uiso 1 1 calc R U . . .
C75 C 0.9090(4) 0.2213(3) 0.03649(19) 0.0703(13) Uani 1 1 d . U . . .
H75A H 0.8822 0.2169 0.0797 0.084 Uiso 1 1 calc R U . . .
H75B H 0.9550 0.2585 0.0306 0.084 Uiso 1 1 calc R U . . .
C76 C 0.9670(4) 0.1518(2) 0.01082(19) 0.0693(13) Uani 1 1 d . U . . .
H76A H 1.0051 0.1251 0.0395 0.083 Uiso 1 1 calc R U . . .
H76B H 1.0163 0.1582 -0.0267 0.083 Uiso 1 1 calc R U . . .
C77 C 0.8779(4) 0.1159(2) 0.0000(2) 0.0718(13) Uani 1 1 d . U . . .
H77A H 0.8438 0.0945 0.0370 0.086 Uiso 1 1 calc R U . . .
H77B H 0.9020 0.0784 -0.0311 0.086 Uiso 1 1 calc R U . . .
C78 C 0.8047(4) 0.1757(2) -0.02055(17) 0.0572(10) Uani 1 1 d . U . . .
H78A H 0.8186 0.1785 -0.0646 0.069 Uiso 1 1 calc R U . . .
H78B H 0.7314 0.1685 -0.0066 0.069 Uiso 1 1 calc R U . . .
C79 C 0.4724(3) 0.3821(2) 0.49391(17) 0.0530(10) Uani 1 1 d . U . . .
H79A H 0.5007 0.3675 0.4519 0.064 Uiso 1 1 calc R U . . .
H79B H 0.5218 0.4092 0.5079 0.064 Uiso 1 1 calc R U . . .
C80 C 0.3672(4) 0.4266(2) 0.4993(2) 0.0659(12) Uani 1 1 d . U . . .
H80A H 0.3401 0.4246 0.4620 0.079 Uiso 1 1 calc R U . . .
H80B H 0.3707 0.4768 0.5084 0.079 Uiso 1 1 calc R U . . .
C81 C 0.2986(3) 0.3931(2) 0.5511(2) 0.0698(13) Uani 1 1 d . U . . .
H81A H 0.2574 0.4298 0.5797 0.084 Uiso 1 1 calc R U . . .
H81B H 0.2508 0.3653 0.5364 0.084 Uiso 1 1 calc R U . . .
C82 C 0.3770(3) 0.3460(2) 0.57884(19) 0.0589(11) Uani 1 1 d . U . . .
H82A H 0.4034 0.3728 0.6079 0.071 Uiso 1 1 calc R U . . .
H82B H 0.3463 0.3056 0.5993 0.071 Uiso 1 1 calc R U . . .
C83 C 0.5905(4) 0.2621(3) 0.6377(2) 0.0815(16) Uani 1 1 d . U . . .
H83A H 0.5211 0.2612 0.6632 0.098 Uiso 1 1 calc R U . . .
H83B H 0.5915 0.3092 0.6187 0.098 Uiso 1 1 calc R U . . .
C84 C 0.6751(6) 0.2475(3) 0.6743(3) 0.122(3) Uani 1 1 d . U . . .
H84A H 0.7331 0.2743 0.6588 0.146 Uiso 1 1 calc R U . . .
H84B H 0.6473 0.2609 0.7166 0.146 Uiso 1 1 calc R U . . .
C85 C 0.7099(4) 0.1708(3) 0.6681(2) 0.0770(14) Uani 1 1 d . U . . .
H85A H 0.7857 0.1595 0.6668 0.092 Uiso 1 1 calc R U . . .
H85B H 0.6726 0.1447 0.7012 0.092 Uiso 1 1 calc R U . . .
C86 C 0.6841(4) 0.1545(3) 0.6126(3) 0.115(3) Uani 1 1 d . U . . .
H86A H 0.7483 0.1476 0.5816 0.139 Uiso 1 1 calc R U . . .
H86B H 0.6547 0.1093 0.6163 0.139 Uiso 1 1 calc R U . . .
C87 C 0.3958(3) 0.1141(3) 0.61991(19) 0.0683(14) Uani 1 1 d . U . . .
H87A H 0.4461 0.1292 0.6423 0.082 Uiso 1 1 calc R U . . .
H87B H 0.4193 0.0640 0.6071 0.082 Uiso 1 1 calc R U . . .
C88 C 0.2904(3) 0.1220(2) 0.65740(18) 0.0498(9) Uani 1 1 d . U . . .
H88A H 0.2655 0.0752 0.6624 0.060 Uiso 1 1 calc R U . A 5
H88B H 0.2921 0.1405 0.6973 0.060 Uiso 1 1 calc R U . A 5
C90 C 0.2823(3) 0.1672(2) 0.56153(17) 0.0506(10) Uani 1 1 d . U . . .
H90A H 0.2683 0.1263 0.5398 0.061 Uiso 1 1 calc R U . B 5
H90B H 0.2639 0.2115 0.5401 0.061 Uiso 1 1 calc R U . B 5
C91 C 0.9109(4) 0.4558(2) -0.06096(19) 0.0671(12) Uani 1 1 d . U . . .
H91A H 0.8813 0.4805 -0.0937 0.081 Uiso 1 1 calc R U . C 1
H91B H 0.8918 0.4863 -0.0247 0.081 Uiso 1 1 calc R U . C 1
C95 C 0.6387(4) 0.3940(2) -0.11389(18) 0.0609(11) Uani 1 1 d . U . . .
H95A H 0.6949 0.4233 -0.1149 0.073 Uiso 1 1 calc R U . . .
H95B H 0.5709 0.4255 -0.1077 0.073 Uiso 1 1 calc R U . . .
C96 C 0.6555(4) 0.3506(2) -0.17074(17) 0.0599(11) Uani 1 1 d . U . . .
H96A H 0.6186 0.3760 -0.2005 0.072 Uiso 1 1 calc R U . . .
H96B H 0.7305 0.3393 -0.1884 0.072 Uiso 1 1 calc R U . . .
C97 C 0.6106(7) 0.2851(3) -0.1500(2) 0.132(3) Uani 1 1 d . U . . .
H97A H 0.5488 0.2816 -0.1676 0.159 Uiso 1 1 calc R U . . .
H97B H 0.6626 0.2423 -0.1619 0.159 Uiso 1 1 calc R U . . .
C98 C 0.5810(4) 0.2907(3) -0.08407(19) 0.0738(13) Uani 1 1 d . U . . .
H98A H 0.5055 0.3069 -0.0714 0.089 Uiso 1 1 calc R U . . .
H98B H 0.5990 0.2444 -0.0654 0.089 Uiso 1 1 calc R U . . .
B1 B 0.7122(3) 0.45285(17) 0.18282(14) 0.0254(7) Uani 1 1 d . . . . .
B2 B 0.7941(2) 0.16079(17) 0.36326(14) 0.0218(7) Uani 1 1 d . . . . .
C92A C 1.0067(8) 0.4386(5) -0.0754(5) 0.072(3) Uani 0.4821(8) 1 d . U P D 1
H92A H 1.0397 0.4409 -0.0402 0.086 Uiso 0.4821(8) 1 calc R U P D 1
H92B H 1.0363 0.4714 -0.1059 0.086 Uiso 0.4821(8) 1 calc R U P D 1
C93A C 1.0283(10) 0.3605(6) -0.1012(6) 0.082(3) Uani 0.4821(8) 1 d . U P D 1
H93A H 1.0697 0.3584 -0.1423 0.098 Uiso 0.4821(8) 1 calc R U P D 1
H93B H 1.0660 0.3277 -0.0758 0.098 Uiso 0.4821(8) 1 calc R U P D 1
C94A C 0.9282(19) 0.3432(15) -0.1005(11) 0.063(5) Uani 0.4821(8) 1 d . U P D 1
H94A H 0.9242 0.2921 -0.0929 0.075 Uiso 0.4821(8) 1 calc R U P D 1
H94B H 0.9018 0.3579 -0.1372 0.075 Uiso 0.4821(8) 1 calc R U P D 1
C92B C 0.9431(6) 0.4586(4) -0.1291(3) 0.047(2) Uani 0.5179(8) 1 d . U P D 2
H92C H 0.8831 0.4779 -0.1475 0.057 Uiso 0.5179(8) 1 calc R U P D 2
H92D H 0.9991 0.4883 -0.1409 0.057 Uiso 0.5179(8) 1 calc R U P D 2
C93B C 0.9809(8) 0.3828(5) -0.1471(4) 0.067(3) Uani 0.5179(8) 1 d . U P D 2
H93C H 1.0565 0.3760 -0.1638 0.081 Uiso 0.5179(8) 1 calc R U P D 2
H93D H 0.9440 0.3682 -0.1776 0.081 Uiso 0.5179(8) 1 calc R U P D 2
C94B C 0.9574(19) 0.3379(15) -0.0887(10) 0.071(6) Uani 0.5179(8) 1 d . U P D 2
H94C H 0.9296 0.2941 -0.0965 0.086 Uiso 0.5179(8) 1 calc R U P D 2
H94D H 1.0203 0.3249 -0.0712 0.086 Uiso 0.5179(8) 1 calc R U P D 2
C89A C 0.2213(7) 0.1707(7) 0.6288(4) 0.055(3) Uani 0.399(3) 1 d . U P E 5
H89A H 0.2117 0.2193 0.6457 0.066 Uiso 0.399(3) 1 calc R U P E 5
H89B H 0.1525 0.1546 0.6322 0.066 Uiso 0.399(3) 1 calc R U P E 5
C89B C 0.2315(4) 0.1187(3) 0.6050(3) 0.041(2) Uani 0.601(3) 1 d . U P E 6
H89C H 0.2412 0.0699 0.5884 0.049 Uiso 0.601(3) 1 calc R U P E 6
H89D H 0.1562 0.1357 0.6176 0.049 Uiso 0.601(3) 1 calc R U P E 6


_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
NA1 N7 2.371(2) . ?
NA1 N3 2.378(2) . ?
NA1 N4 2.495(2) . ?
NA1 N8 2.504(2) . ?
NA1 C64 2.887(3) . ?
NA1 C29 2.891(3) . ?
NA1 NA2 3.0884(15) . ?
NA2 O1 2.261(2) . ?
NA2 N3 2.375(2) . ?
NA2 N7 2.383(2) . ?
NA2 C48 2.758(3) . ?
NA2 C13 2.790(3) . ?
NA2 C8 2.964(3) . ?
NA2 C43 2.984(3) . ?
NA3 O5 2.291(3) . ?
NA3 O4 2.330(3) . ?
NA3 O3 2.333(3) . ?
NA3 N6 2.369(3) . ?
NA3 C37 3.044(3) . ?
NA4 O7 2.277(4) . ?
NA4 O6 2.291(3) . ?
NA4 O2 2.307(3) . ?
NA4 N2 2.329(3) . ?
NA4 C2 3.032(3) . ?
O1 C71 1.428(4) . ?
O1 C74 1.437(4) . ?
O2 C78 1.427(5) . ?
O2 C75 1.431(5) . ?
O3 C79 1.413(5) . ?
O3 C82 1.421(5) . ?
O4 C83 1.404(5) . ?
O4 C86 1.407(5) . ?
O5 C90 1.430(4) . ?
O5 C87 1.438(4) . ?
O6 C95 1.423(5) . ?
O6 C98 1.435(5) . ?
O7 C91 1.429(5) . ?
O7 C94A 1.44(3) . ?
O7 C94B 1.47(3) . ?
N1 C1 1.379(4) . ?
N1 N2 1.431(3) . ?
N1 B1 1.569(4) . ?
N2 C7 1.319(4) . ?
N3 C7 1.337(3) . ?
N3 N4 1.468(3) . ?
N4 C15 1.435(4) . ?
N4 B1 1.583(4) . ?
N5 C36 1.377(3) . ?
N5 N6 1.428(3) . ?
N5 B2 1.577(4) . ?
N6 C42 1.319(3) . ?
N7 C42 1.337(3) . ?
N7 N8 1.470(3) . ?
N8 C50 1.429(4) . ?
N8 B2 1.580(4) . ?
C1 C2 1.411(4) . ?
C1 C6 1.420(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.380(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.384(4) . ?
C7 C8 1.500(4) . ?
C8 C9 1.392(4) . ?
C8 C13 1.397(4) . ?
C9 C10 1.384(4) . ?
C10 C11 1.391(5) . ?
C11 C12 1.384(5) . ?
C11 C14 1.518(5) . ?
C12 C13 1.386(5) . ?
C15 C20 1.413(4) . ?
C15 C16 1.415(4) . ?
C16 C17 1.389(4) . ?
C16 C21 1.503(4) . ?
C17 C18 1.373(5) . ?
C18 C19 1.379(5) . ?
C18 C22 1.522(5) . ?
C19 C20 1.398(4) . ?
C20 C23 1.512(4) . ?
C24 C25 1.396(4) . ?
C24 C29 1.402(4) . ?
C24 B1 1.645(4) . ?
C25 C26 1.381(5) . ?
C26 C27 1.382(5) . ?
C27 C28 1.384(5) . ?
C28 C29 1.384(4) . ?
C30 C31 1.393(4) . ?
C30 C35 1.397(4) . ?
C30 B1 1.637(4) . ?
C31 C32 1.389(5) . ?
C32 C33 1.381(6) . ?
C33 C34 1.380(6) . ?
C34 C35 1.388(5) . ?
C36 C37 1.413(4) . ?
C36 C41 1.424(4) . ?
C37 C38 1.387(4) . ?
C38 C39 1.387(4) . ?
C39 C40 1.387(4) . ?
C40 C41 1.377(4) . ?
C42 C43 1.507(4) . ?
C43 C48 1.388(4) . ?
C43 C44 1.395(4) . ?
C44 C45 1.387(4) . ?
C45 C46 1.383(4) . ?
C46 C47 1.388(4) . ?
C46 C49 1.512(4) . ?
C47 C48 1.385(4) . ?
C50 C51 1.410(4) . ?
C50 C55 1.420(4) . ?
C51 C52 1.388(4) . ?
C51 C56 1.498(4) . ?
C52 C53 1.380(5) . ?
C53 C54 1.390(5) . ?
C53 C57 1.511(5) . ?
C54 C55 1.395(4) . ?
C55 C58 1.510(4) . ?
C59 C60 1.395(4) . ?
C59 C64 1.403(4) . ?
C59 B2 1.635(4) . ?
C60 C61 1.384(4) . ?
C61 C62 1.383(5) . ?
C62 C63 1.388(5) . ?
C63 C64 1.384(4) . ?
C65 C66 1.399(4) . ?
C65 C70 1.405(4) . ?
C65 B2 1.632(4) . ?
C66 C67 1.391(4) . ?
C67 C68 1.375(5) . ?
C68 C69 1.389(5) . ?
C69 C70 1.391(4) . ?
C71 C72 1.505(5) . ?
C72 C73 1.501(6) . ?
C73 C74 1.506(5) . ?
C75 C76 1.497(6) . ?
C76 C77 1.508(7) . ?
C77 C78 1.512(6) . ?
C79 C80 1.505(6) . ?
C80 C81 1.536(6) . ?
C81 C82 1.497(6) . ?
C83 C84 1.514(7) . ?
C84 C85 1.464(7) . ?
C85 C86 1.428(7) . ?
C87 C88 1.478(5) . ?
C88 C89A 1.443(11) . ?
C88 C89B 1.557(7) . ?
C90 C89B 1.477(7) . ?
C90 C89A 1.590(10) . ?
C91 C92A 1.244(11) . ?
C91 C92B 1.536(8) . ?
C95 C96 1.514(6) . ?
C96 C97 1.489(7) . ?
C97 C98 1.484(7) . ?
C92Aa C93A 1.574(14) . ?
C93Aa C94A 1.41(3) . ?
C92Bb C93B 1.492(11) . ?
C93Bb C94B 1.58(2) . ?

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
N7 NA1 N3 99.08(8) . . ?
N7 NA1 N4 121.64(8) . . ?
N3 NA1 N4 34.97(8) . . ?
N7 NA1 N8 34.97(7) . . ?
N3 NA1 N8 122.56(9) . . ?
N4 NA1 N8 154.34(9) . . ?
N7 NA1 C64 90.54(8) . . ?
N3 NA1 C64 165.17(9) . . ?
N4 NA1 C64 130.23(9) . . ?
N8 NA1 C64 71.32(8) . . ?
N7 NA1 C29 166.24(9) . . ?
N3 NA1 C29 92.45(9) . . ?
N4 NA1 C29 72.08(8) . . ?
N8 NA1 C29 131.43(9) . . ?
C64 NA1 C29 79.75(9) . . ?
N7 NA1 NA2 49.66(6) . . ?
N3 NA1 NA2 49.44(6) . . ?
N4 NA1 NA2 77.33(6) . . ?
N8 NA1 NA2 77.05(6) . . ?
C64 NA1 NA2 139.26(7) . . ?
C29 NA1 NA2 140.97(7) . . ?
O1 NA2 N3 130.86(9) . . ?
O1 NA2 N7 130.32(9) . . ?
N3 NA2 N7 98.81(9) . . ?
O1 NA2 C48 95.34(9) . . ?
N3 NA2 C48 102.74(9) . . ?
N7 NA2 C48 68.73(8) . . ?
O1 NA2 C13 94.85(10) . . ?
N3 NA2 C13 69.01(9) . . ?
N7 NA2 C13 105.63(9) . . ?
C48 NA2 C13 169.66(10) . . ?
O1 NA2 C8 92.91(9) . . ?
N3 NA2 C8 51.31(8) . . ?
N7 NA2 C8 125.19(9) . . ?
C48 NA2 C8 149.26(9) . . ?
C13 NA2 C8 27.89(8) . . ?
O1 NA2 C43 93.29(9) . . ?
N3 NA2 C43 122.49(9) . . ?
N7 NA2 C43 50.98(8) . . ?
C48 NA2 C43 27.62(8) . . ?
C13 NA2 C43 152.91(9) . . ?
C8 NA2 C43 173.48(9) . . ?
O1 NA2 NA1 179.44(8) . . ?
N3 NA2 NA1 49.52(6) . . ?
N7 NA2 NA1 49.32(6) . . ?
C48 NA2 NA1 84.90(7) . . ?
C13 NA2 NA1 84.92(8) . . ?
C8 NA2 NA1 87.12(7) . . ?
C43 NA2 NA1 86.69(6) . . ?
O5 NA3 O4 94.17(9) . . ?
O5 NA3 O3 95.36(10) . . ?
O4 NA3 O3 89.44(10) . . ?
O5 NA3 N6 123.05(10) . . ?
O4 NA3 N6 126.93(9) . . ?
O3 NA3 N6 119.16(9) . . ?
O5 NA3 C37 88.72(9) . . ?
O4 NA3 C37 90.82(9) . . ?
O3 NA3 C37 175.88(10) . . ?
N6 NA3 C37 57.69(8) . . ?
O7 NA4 O6 99.54(14) . . ?
O7 NA4 O2 88.52(12) . . ?
O6 NA4 O2 101.66(11) . . ?
O7 NA4 N2 126.64(12) . . ?
O6 NA4 N2 121.30(12) . . ?
O2 NA4 N2 112.33(10) . . ?
O7 NA4 C2 91.50(11) . . ?
O6 NA4 C2 90.02(11) . . ?
O2 NA4 C2 168.15(11) . . ?
N2 NA4 C2 58.73(8) . . ?
C71 O1 C74 109.3(3) . . ?
C71 O1 NA2 123.7(2) . . ?
C74 O1 NA2 126.9(2) . . ?
C78 O2 C75 109.4(3) . . ?
C78 O2 NA4 127.7(3) . . ?
C75 O2 NA4 122.8(2) . . ?
C79 O3 C82 105.6(3) . . ?
C79 O3 NA3 130.9(2) . . ?
C82 O3 NA3 123.1(2) . . ?
C83 O4 C86 106.6(3) . . ?
C83 O4 NA3 126.2(2) . . ?
C86 O4 NA3 126.8(2) . . ?
C90 O5 C87 107.3(3) . . ?
C90 O5 NA3 130.0(2) . . ?
C87 O5 NA3 122.7(2) . . ?
C95 O6 C98 104.4(3) . . ?
C95 O6 NA4 120.6(3) . . ?
C98 O6 NA4 134.9(2) . . ?
C91 O7 C94A 107.1(11) . . ?
C91 O7 C94B 105.5(10) . . ?
C91 O7 NA4 132.7(3) . . ?
C94Aa O7 NA4 115.3(10) . . ?
C94Bb O7 NA4 121.5(10) . . ?
C1 N1 N2 111.1(2) . . ?
C1 N1 B1 130.1(2) . . ?
N2 N1 B1 115.9(2) . . ?
C7 N2 N1 115.7(2) . . ?
C7 N2 NA4 117.71(18) . . ?
N1 N2 NA4 118.83(16) . . ?
C7 N3 N4 114.7(2) . . ?
C7 N3 NA2 111.93(18) . . ?
N4 N3 NA2 131.08(16) . . ?
C7 N3 NA1 134.51(18) . . ?
N4 N3 NA1 76.87(13) . . ?
NA2 N3 NA1 81.04(8) . . ?
C15 N4 N3 110.8(2) . . ?
C15 N4 B1 119.7(2) . . ?
N3 N4 B1 114.5(2) . . ?
C15 N4 NA1 117.53(16) . . ?
N3 N4 NA1 68.16(12) . . ?
B1 N4 NA1 115.06(17) . . ?
C36 N5 N6 111.2(2) . . ?
C36 N5 B2 131.4(2) . . ?
N6 N5 B2 115.2(2) . . ?
C42 N6 N5 115.6(2) . . ?
C42 N6 NA3 120.44(18) . . ?
N5 N6 NA3 114.97(15) . . ?
C42 N7 N8 114.6(2) . . ?
C42 N7 NA1 135.53(18) . . ?
N8 N7 NA1 77.46(13) . . ?
C42 N7 NA2 112.45(17) . . ?
N8 N7 NA2 129.93(16) . . ?
NA1 N7 NA2 81.02(8) . . ?
C50 N8 N7 111.0(2) . . ?
C50 N8 B2 120.8(2) . . ?
N7 N8 B2 114.3(2) . . ?
C50 N8 NA1 114.80(16) . . ?
N7 N8 NA1 67.57(12) . . ?
B2 N8 NA1 116.45(17) . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 C6 121.8(3) . . ?
C2 C1 C6 116.6(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 NA4 121.0(2) . . ?
C1 C2 NA4 88.86(18) . . ?
C4 C3 C2 121.4(3) . . ?
C3 C4 C5 118.4(3) . . ?
C6 C5 C4 121.5(3) . . ?
C5 C6 C1 121.1(3) . . ?
N2 C7 N3 133.0(3) . . ?
N2 C7 C8 113.5(2) . . ?
N3 C7 C8 113.3(2) . . ?
C9 C8 C13 117.7(3) . . ?
C9 C8 C7 120.3(2) . . ?
C13 C8 C7 121.9(3) . . ?
C9 C8 NA2 116.8(2) . . ?
C13 C8 NA2 69.13(16) . . ?
C7 C8 NA2 82.05(15) . . ?
C10 C9 C8 121.0(3) . . ?
C9 C10 C11 121.2(3) . . ?
C12 C11 C10 117.9(3) . . ?
C12 C11 C14 120.2(3) . . ?
C10 C11 C14 121.9(3) . . ?
C11 C12 C13 121.3(3) . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 NA2 110.3(2) . . ?
C8 C13 NA2 82.98(17) . . ?
C20 C15 C16 118.0(3) . . ?
C20 C15 N4 125.0(2) . . ?
C16 C15 N4 116.9(3) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 C21 117.8(3) . . ?
C15 C16 C21 122.1(3) . . ?
C18 C17 C16 122.3(3) . . ?
C17 C18 C19 117.6(3) . . ?
C17 C18 C22 121.4(3) . . ?
C19 C18 C22 120.9(4) . . ?
C18 C19 C20 122.9(3) . . ?
C19 C20 C15 119.0(3) . . ?
C19 C20 C23 116.9(3) . . ?
C15 C20 C23 124.1(3) . . ?
C25 C24 C29 114.9(3) . . ?
C25 C24 B1 122.0(3) . . ?
C29 C24 B1 122.9(3) . . ?
C26 C25 C24 122.8(3) . . ?
C25 C26 C27 120.5(3) . . ?
C26 C27 C28 118.9(3) . . ?
C27 C28 C29 119.6(3) . . ?
C28 C29 C24 123.3(3) . . ?
C28 C29 NA1 118.3(2) . . ?
C24 C29 NA1 92.47(18) . . ?
C31 C30 C35 115.8(3) . . ?
C31 C30 B1 123.9(3) . . ?
C35 C30 B1 120.2(3) . . ?
C32 C31 C30 122.5(3) . . ?
C33 C32 C31 120.1(4) . . ?
C34 C33 C32 119.0(3) . . ?
C33 C34 C35 120.3(3) . . ?
C34 C35 C30 122.3(3) . . ?
N5 C36 C37 121.0(2) . . ?
N5 C36 C41 122.8(2) . . ?
C37 C36 C41 116.3(2) . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 NA3 121.1(2) . . ?
C36 C37 NA3 87.21(16) . . ?
C39 C38 C37 121.2(3) . . ?
C38 C39 C40 118.2(3) . . ?
C41 C40 C39 121.8(3) . . ?
C40 C41 C36 121.1(3) . . ?
N6 C42 N7 133.3(2) . . ?
N6 C42 C43 113.7(2) . . ?
N7 C42 C43 112.9(2) . . ?
C48 C43 C44 117.9(2) . . ?
C48 C43 C42 122.3(2) . . ?
C44 C43 C42 119.6(2) . . ?
C48 C43 NA2 67.10(15) . . ?
C44 C43 NA2 118.44(18) . . ?
C42 C43 NA2 81.87(15) . . ?
C45 C44 C43 120.6(3) . . ?
C46 C45 C44 121.6(3) . . ?
C45 C46 C47 117.6(3) . . ?
C45 C46 C49 121.3(3) . . ?
C47 C46 C49 121.1(3) . . ?
C48 C47 C46 121.4(3) . . ?
C47 C48 C43 120.9(3) . . ?
C47 C48 NA2 108.83(19) . . ?
C43 C48 NA2 85.28(16) . . ?
C51 C50 C55 117.9(3) . . ?
C51 C50 N8 117.8(2) . . ?
C55 C50 N8 124.3(2) . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 C56 117.8(3) . . ?
C50 C51 C56 122.0(3) . . ?
C53 C52 C51 122.9(3) . . ?
C52 C53 C54 116.9(3) . . ?
C52 C53 C57 122.0(3) . . ?
C54 C53 C57 121.0(3) . . ?
C53 C54 C55 122.8(3) . . ?
C54 C55 C50 119.4(3) . . ?
C54 C55 C58 117.1(3) . . ?
C50 C55 C58 123.5(3) . . ?
C60 C59 C64 114.8(3) . . ?
C60 C59 B2 121.9(3) . . ?
C64 C59 B2 123.3(3) . . ?
C61 C60 C59 123.2(3) . . ?
C62 C61 C60 120.2(3) . . ?
C61 C62 C63 118.9(3) . . ?
C64 C63 C62 119.8(3) . . ?
C63 C64 C59 123.2(3) . . ?
C63 C64 NA1 114.49(19) . . ?
C59 C64 NA1 93.62(17) . . ?
C66 C65 C70 115.8(3) . . ?
C66 C65 B2 122.9(3) . . ?
C70 C65 B2 121.3(3) . . ?
C67 C66 C65 122.5(3) . . ?
C68 C67 C66 120.2(3) . . ?
C67 C68 C69 119.4(3) . . ?
C68 C69 C70 120.0(3) . . ?
C69 C70 C65 122.2(3) . . ?
O1 C71 C72 105.7(3) . . ?
C73 C72 C71 102.3(3) . . ?
C72 C73 C74 101.7(3) . . ?
O1 C74 C73 105.8(3) . . ?
O2 C75 C76 106.0(4) . . ?
C75 C76 C77 100.3(4) . . ?
C76 C77 C78 103.6(4) . . ?
O2 C78 C77 105.4(4) . . ?
O3 C79 C80 106.5(3) . . ?
C79 C80 C81 104.1(3) . . ?
C82 C81 C80 102.6(4) . . ?
O3 C82 C81 104.1(4) . . ?
O4 C83 C84 106.1(3) . . ?
C85 C84 C83 104.8(5) . . ?
C86 C85 C84 102.7(4) . . ?
O4 C86 C85 112.7(4) . . ?
O5 C87 C88 106.4(3) . . ?
C89Ae C88 C87 108.6(5) . . ?
C87 C88 C89B 95.9(4) . . ?
O5 C90 C89B 105.3(3) . . ?
O5 C90 C89A 101.7(4) . . ?
C92Aa C91 O7 100.6(6) . . ?
O7 C91 C92B 104.3(4) . . ?
O6 C95 C96 104.2(3) . . ?
C97 C96 C95 102.9(4) . . ?
C98 C97 C96 106.7(4) . . ?
O6 C98 C97 104.3(4) . . ?
N1 B1 N4 106.5(2) . . ?
N1 B1 C30 111.4(2) . . ?
N4 B1 C30 108.8(2) . . ?
N1 B1 C24 108.5(2) . . ?
N4 B1 C24 109.3(2) . . ?
C30 B1 C24 112.2(2) . . ?
N5 B2 N8 106.4(2) . . ?
N5 B2 C65 111.3(2) . . ?
N8 B2 C65 110.1(2) . . ?
N5 B2 C59 107.8(2) . . ?
N8 B2 C59 108.2(2) . . ?
C65 B2 C59 112.8(2) . . ?
C91 C92Aa C93A 108.0(8) . . ?
C94Aa C93Aa C92A 103.8(15) . . ?
C93Aa C94Aa O7 95.0(17) . . ?
C93Bb C92Bb C91 103.8(6) . . ?
C92Bb C93Bb C94B 106.2(11) . . ?
O7 C94Bb C93B 101.8(16) . . ?
C88 C89Ae C90 101.8(6) . . ?
C90 C89Bf C88 101.8(4) . . ?

_refine_diff_density_max         0.764
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.061



