# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc28lmm4
_database_code_depnum_ccdc_archive 'CCDC 2103276'
_audit_update_record             
;
2022-03-14 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H46 Cl2 N2'
_chemical_formula_weight         877.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.783(2)
_cell_length_b                   11.142(2)
_cell_length_c                   20.298(4)
_cell_angle_alpha                75.74(3)
_cell_angle_beta                 82.53(3)
_cell_angle_gamma                69.79(3)
_cell_volume                     2215.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7795
_cell_measurement_theta_min      2.220
_cell_measurement_theta_max      25.018

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.192
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22784
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7795
_reflns_number_gt                5579
_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, SADABS and XPREP'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²+2.6139P] 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         7795
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1834
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Cl1 Cl 0.40808(12) 0.72298(14) 0.03428(7) 0.0788(4) Uani 1 1 d . . . . .
Cl2 Cl 0.41513(11) 0.92347(12) 0.10048(6) 0.0667(3) Uani 1 1 d . . . . .
N1 N 1.4572(2) 0.5700(3) -0.30367(12) 0.0293(6) Uani 1 1 d . . . . .
N2 N 0.2277(2) 1.0785(3) 0.37584(12) 0.0282(6) Uani 1 1 d . . . . .
C1 C 1.5856(3) 0.4750(3) -0.29979(14) 0.0266(7) Uani 1 1 d . . . . .
C2 C 1.6195(3) 0.3669(3) -0.24602(16) 0.0322(7) Uani 1 1 d . . . . .
H2 H 1.557419 0.356329 -0.209157 0.039 Uiso 1 1 calc R U . . .
C3 C 1.7449(3) 0.2742(3) -0.24652(18) 0.0374(8) Uani 1 1 d . . . . .
H3 H 1.768630 0.200826 -0.209457 0.045 Uiso 1 1 calc R U . . .
C4 C 1.8354(3) 0.2874(4) -0.30006(19) 0.0416(9) Uani 1 1 d . . . . .
H4 H 1.920103 0.222531 -0.300566 0.050 Uiso 1 1 calc R U . . .
C5 C 1.8016(3) 0.3954(4) -0.35276(18) 0.0389(8) Uani 1 1 d . . . . .
H5 H 1.864059 0.405365 -0.389516 0.047 Uiso 1 1 calc R U . . .
C6 C 1.6784(3) 0.4897(3) -0.35303(15) 0.0316(7) Uani 1 1 d . . . . .
H6 H 1.656854 0.564441 -0.389477 0.038 Uiso 1 1 calc R U . . .
C7 C 1.3986(3) 0.6109(3) -0.36873(14) 0.0265(7) Uani 1 1 d . . . . .
C8 C 1.3920(3) 0.5182(3) -0.40200(15) 0.0334(7) Uani 1 1 d . . . . .
H8 H 1.422435 0.427759 -0.380899 0.040 Uiso 1 1 calc R U . . .
C9 C 1.3410(3) 0.5581(4) -0.46587(16) 0.0371(8) Uani 1 1 d . . . . .
H9 H 1.336576 0.494817 -0.488657 0.045 Uiso 1 1 calc R U . . .
C10 C 1.2967(3) 0.6891(4) -0.49651(16) 0.0388(8) Uani 1 1 d . . . . .
H10 H 1.262016 0.716275 -0.540448 0.047 Uiso 1 1 calc R U . . .
C11 C 1.3027(4) 0.7808(4) -0.46342(17) 0.0425(9) Uani 1 1 d . . . . .
H11 H 1.271829 0.871292 -0.484460 0.051 Uiso 1 1 calc R U . . .
C12 C 1.3539(3) 0.7413(3) -0.39936(16) 0.0353(8) Uani 1 1 d . . . . .
H12 H 1.357987 0.804824 -0.376665 0.042 Uiso 1 1 calc R U . . .
C13 C 1.3729(3) 0.5898(3) -0.24478(14) 0.0245(6) Uani 1 1 d . . . . .
C14 C 1.4200(3) 0.6025(3) -0.18697(14) 0.0249(6) Uani 1 1 d . . . . .
H14 H 1.510083 0.596159 -0.186535 0.030 Uiso 1 1 calc R U . . .
C15 C 1.3361(3) 0.6245(3) -0.12990(14) 0.0238(6) Uani 1 1 d . . . . .
H15 H 1.370073 0.633077 -0.091008 0.029 Uiso 1 1 calc R U . . .
C16 C 1.2030(3) 0.6344(3) -0.12838(13) 0.0210(6) Uani 1 1 d . . . . .
C17 C 1.1581(3) 0.6209(3) -0.18696(14) 0.0240(6) Uani 1 1 d . . . . .
H17 H 1.068369 0.626162 -0.187476 0.029 Uiso 1 1 calc R U . . .
C18 C 1.2404(3) 0.6001(3) -0.24402(14) 0.0262(7) Uani 1 1 d . . . . .
H18 H 1.206239 0.592841 -0.283169 0.031 Uiso 1 1 calc R U . . .
C19 C 1.1053(3) 0.6623(3) -0.07031(14) 0.0221(6) Uani 1 1 d . . . . .
C20 C 0.9794(3) 0.7469(3) -0.08514(14) 0.0256(6) Uani 1 1 d . . . . .
H20 H 0.962070 0.794801 -0.130538 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8775(3) 0.7639(3) -0.03523(14) 0.0248(6) Uani 1 1 d . . . . .
H21 H 0.790380 0.816045 -0.048375 0.030 Uiso 1 1 calc R U . . .
C22 C 0.8983(3) 0.7075(3) 0.03279(13) 0.0209(6) Uani 1 1 d . . . . .
C23 C 1.0308(3) 0.6353(3) 0.05185(13) 0.0189(6) Uani 1 1 d . . . . .
C24 C 1.1310(3) 0.6020(3) -0.00065(14) 0.0213(6) Uani 1 1 d . . . . .
C25 C 1.2525(3) 0.4985(3) 0.01800(14) 0.0232(6) Uani 1 1 d . . . . .
H25 H 1.320474 0.477117 -0.016114 0.028 Uiso 1 1 calc R U . . .
C26 C 1.2724(3) 0.4305(3) 0.08306(14) 0.0235(6) Uani 1 1 d . . . . .
H26 H 1.348639 0.355270 0.092887 0.028 Uiso 1 1 calc R U . . .
C27 C 1.1803(3) 0.4702(3) 0.13711(13) 0.0215(6) Uani 1 1 d . . . . .
C28 C 1.1998(3) 0.3968(3) 0.20470(14) 0.0261(7) Uani 1 1 d . . . . .
H28 H 1.275911 0.321408 0.214443 0.031 Uiso 1 1 calc R U . . .
C29 C 1.1102(3) 0.4332(3) 0.25597(14) 0.0251(6) Uani 1 1 d . . . . .
H29 H 1.117185 0.376831 0.299855 0.030 Uiso 1 1 calc R U . . .
C30 C 1.0069(3) 0.5548(3) 0.24392(14) 0.0228(6) Uani 1 1 d . . . . .
C31 C 0.9957(3) 0.6388(3) 0.17872(13) 0.0198(6) Uani 1 1 d . . . . .
C32 C 1.0681(3) 0.5840(3) 0.12256(13) 0.0199(6) Uani 1 1 d . . . . .
C33 C 0.9112(3) 0.5947(3) 0.29714(14) 0.0245(6) Uani 1 1 d . . . . .
H33 H 0.918752 0.539358 0.341311 0.029 Uiso 1 1 calc R U . . .
C34 C 0.8111(3) 0.7089(3) 0.28577(14) 0.0250(7) Uani 1 1 d . . . . .
H34 H 0.741570 0.726341 0.319609 0.030 Uiso 1 1 calc R U . . .
C35 C 0.8072(3) 0.8045(3) 0.22371(13) 0.0211(6) Uani 1 1 d . . . . .
C36 C 0.7076(3) 0.9307(3) 0.21316(14) 0.0226(6) Uani 1 1 d . . . . .
C37 C 0.7263(3) 1.0263(3) 0.15921(14) 0.0254(6) Uani 1 1 d . . . . .
H37 H 0.659044 1.109330 0.150056 0.031 Uiso 1 1 calc R U . . .
C38 C 0.8410(3) 1.0041(3) 0.11805(14) 0.0256(7) Uani 1 1 d . . . . .
H38 H 0.855198 1.075313 0.084773 0.031 Uiso 1 1 calc R U . . .
C39 C 0.9358(3) 0.8816(3) 0.12372(13) 0.0212(6) Uani 1 1 d . . . . .
C40 C 0.9124(3) 0.7751(3) 0.17352(13) 0.0204(6) Uani 1 1 d . . . . .
C41 C 0.5870(3) 0.9634(3) 0.25914(13) 0.0220(6) Uani 1 1 d . . . . .
C42 C 0.5076(3) 0.8831(3) 0.27928(15) 0.0269(7) Uani 1 1 d . . . . .
H42 H 0.533883 0.801705 0.265805 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3912(3) 0.9202(3) 0.31857(15) 0.0275(7) Uani 1 1 d . . . . .
H43 H 0.339502 0.863525 0.332179 0.033 Uiso 1 1 calc R U . . .
C44 C 0.3496(3) 1.0399(3) 0.33820(14) 0.0240(6) Uani 1 1 d . . . . .
C45 C 0.4269(3) 1.1214(3) 0.31826(14) 0.0234(6) Uani 1 1 d . . . . .
H45 H 0.399493 1.203630 0.330949 0.028 Uiso 1 1 calc R U . . .
C46 C 0.5439(3) 1.0826(3) 0.27994(14) 0.0230(6) Uani 1 1 d . . . . .
H46 H 0.596414 1.138503 0.267395 0.028 Uiso 1 1 calc R U . . .
C47 C 0.1168(3) 1.0513(3) 0.35863(14) 0.0234(6) Uani 1 1 d . . . . .
C48 C 0.0807(3) 1.0855(3) 0.29176(15) 0.0302(7) Uani 1 1 d . . . . .
H48 H 0.130001 1.126443 0.256887 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0274(3) 1.0599(3) 0.27584(16) 0.0327(7) Uani 1 1 d . . . . .
H49 H -0.051504 1.082264 0.229916 0.039 Uiso 1 1 calc R U . . .
C50 C -0.1003(3) 1.0019(3) 0.32659(16) 0.0311(7) Uani 1 1 d . . . . .
H50 H -0.175453 0.986035 0.315642 0.037 Uiso 1 1 calc R U . . .
C51 C -0.0643(3) 0.9674(3) 0.39263(16) 0.0309(7) Uani 1 1 d . . . . .
H51 H -0.114177 0.927146 0.427509 0.037 Uiso 1 1 calc R U . . .
C52 C 0.0453(3) 0.9912(3) 0.40857(15) 0.0271(7) Uani 1 1 d . . . . .
H52 H 0.071102 0.965693 0.454314 0.032 Uiso 1 1 calc R U . . .
C53 C 0.2090(3) 1.1554(3) 0.42486(14) 0.0241(6) Uani 1 1 d . . . . .
C54 C 0.0867(3) 1.2468(3) 0.43566(14) 0.0281(7) Uani 1 1 d . . . . .
H54 H 0.013954 1.257461 0.410367 0.034 Uiso 1 1 calc R U . . .
C55 C 0.0701(4) 1.3223(3) 0.48300(16) 0.0358(8) Uani 1 1 d . . . . .
H55 H -0.014116 1.384184 0.489998 0.043 Uiso 1 1 calc R U . . .
C56 C 0.1739(4) 1.3090(3) 0.52007(16) 0.0378(8) Uani 1 1 d . . . . .
H56 H 0.162045 1.362317 0.551911 0.045 Uiso 1 1 calc R U . . .
C57 C 0.2952(4) 1.2176(4) 0.51059(16) 0.0380(8) Uani 1 1 d . . . . .
H57 H 0.366888 1.207266 0.536498 0.046 Uiso 1 1 calc R U . . .
C58 C 0.3138(3) 1.1400(3) 0.46340(15) 0.0319(7) Uani 1 1 d . . . . .
H58 H 0.397761 1.076823 0.457460 0.038 Uiso 1 1 calc R U . . .
C59 C 0.7757(3) 0.7158(3) 0.07945(14) 0.0250(6) Uani 1 1 d . . . . .
H59A H 0.743649 0.800580 0.092742 0.037 Uiso 1 1 calc R U . . .
H59B H 0.797033 0.645127 0.120194 0.037 Uiso 1 1 calc R U . . .
H59C H 0.706807 0.707037 0.055655 0.037 Uiso 1 1 calc R U . . .
C60 C 1.0635(3) 0.8702(3) 0.08127(15) 0.0271(7) Uani 1 1 d . . . . .
H60A H 1.052361 0.860072 0.036019 0.041 Uiso 1 1 calc R U . . .
H60B H 1.134174 0.793758 0.103414 0.041 Uiso 1 1 calc R U . . .
H60C H 1.086933 0.949490 0.076828 0.041 Uiso 1 1 calc R U . . .
C61 C 0.3957(5) 0.8855(5) 0.0272(3) 0.0737(14) Uani 1 1 d . . . . .
H61A H 0.463374 0.906325 -0.007264 0.088 Uiso 1 1 calc R U . . .
H61B H 0.307863 0.942272 0.010233 0.088 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
Cl1 C61 1.740(5) . ?
Cl2 C61 1.699(5) . ?
N1 C13 1.419(4) . ?
N1 C1 1.420(4) . ?
N1 C7 1.440(4) . ?
N2 C44 1.416(4) . ?
N2 C53 1.418(4) . ?
N2 C47 1.434(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.390(5) . ?
C3 C4 1.378(5) . ?
C4 C5 1.375(5) . ?
C5 C6 1.380(5) . ?
C7 C12 1.371(5) . ?
C7 C8 1.391(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.377(5) . ?
C10 C11 1.376(5) . ?
C11 C12 1.388(4) . ?
C13 C18 1.391(4) . ?
C13 C14 1.394(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.399(4) . ?
C16 C17 1.399(4) . ?
C16 C19 1.492(4) . ?
C17 C18 1.380(4) . ?
C19 C20 1.380(4) . ?
C19 C24 1.426(4) . ?
C20 C21 1.390(4) . ?
C21 C22 1.381(4) . ?
C22 C23 1.426(4) . ?
C22 C59 1.512(4) . ?
C23 C24 1.435(4) . ?
C23 C32 1.461(4) . ?
C24 C25 1.435(4) . ?
C25 C26 1.354(4) . ?
C26 C27 1.428(4) . ?
C27 C28 1.414(4) . ?
C27 C32 1.417(4) . ?
C28 C29 1.362(4) . ?
C29 C30 1.415(4) . ?
C30 C31 1.413(4) . ?
C30 C33 1.435(4) . ?
C31 C32 1.436(4) . ?
C31 C40 1.459(4) . ?
C33 C34 1.345(4) . ?
C34 C35 1.430(4) . ?
C35 C40 1.428(4) . ?
C35 C36 1.429(4) . ?
C36 C37 1.375(4) . ?
C36 C41 1.491(4) . ?
C37 C38 1.383(4) . ?
C38 C39 1.382(4) . ?
C39 C40 1.429(4) . ?
C39 C60 1.510(4) . ?
C41 C46 1.398(4) . ?
C41 C42 1.399(4) . ?
C42 C43 1.388(4) . ?
C43 C44 1.393(4) . ?
C44 C45 1.393(4) . ?
C45 C46 1.384(4) . ?
C47 C52 1.374(4) . ?
C47 C48 1.385(4) . ?
C48 C49 1.385(4) . ?
C49 C50 1.382(5) . ?
C50 C51 1.369(4) . ?
C51 C52 1.390(4) . ?
C53 C54 1.390(4) . ?
C53 C58 1.396(4) . ?
C54 C55 1.383(4) . ?
C55 C56 1.375(5) . ?
C56 C57 1.377(5) . ?
C57 C58 1.394(4) . ?

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
C13 N1 C1 121.8(2) . . ?
C13 N1 C7 118.5(2) . . ?
C1 N1 C7 116.2(2) . . ?
C44 N2 C53 121.6(2) . . ?
C44 N2 C47 118.9(2) . . ?
C53 N2 C47 119.2(2) . . ?
C2 C1 C6 119.4(3) . . ?
C2 C1 N1 122.2(3) . . ?
C6 C1 N1 118.4(3) . . ?
C1 C2 C3 119.5(3) . . ?
C4 C3 C2 120.9(3) . . ?
C5 C4 C3 119.3(3) . . ?
C4 C5 C6 121.0(3) . . ?
C5 C6 C1 119.9(3) . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 N1 120.0(3) . . ?
C8 C7 N1 120.2(3) . . ?
C9 C8 C7 119.9(3) . . ?
C10 C9 C8 120.2(3) . . ?
C11 C10 C9 119.9(3) . . ?
C10 C11 C12 120.1(3) . . ?
C7 C12 C11 120.2(3) . . ?
C18 C13 C14 118.5(3) . . ?
C18 C13 N1 120.8(3) . . ?
C14 C13 N1 120.8(3) . . ?
C15 C14 C13 120.5(3) . . ?
C14 C15 C16 121.6(3) . . ?
C15 C16 C17 116.9(3) . . ?
C15 C16 C19 125.0(2) . . ?
C17 C16 C19 118.1(2) . . ?
C18 C17 C16 121.9(3) . . ?
C17 C18 C13 120.7(3) . . ?
C20 C19 C24 117.6(3) . . ?
C20 C19 C16 117.9(2) . . ?
C24 C19 C16 124.4(3) . . ?
C19 C20 C21 121.6(3) . . ?
C22 C21 C20 122.3(3) . . ?
C21 C22 C23 117.9(3) . . ?
C21 C22 C59 116.2(3) . . ?
C23 C22 C59 125.5(2) . . ?
C22 C23 C24 118.6(2) . . ?
C22 C23 C32 123.3(2) . . ?
C24 C23 C32 118.0(2) . . ?
C19 C24 C25 120.8(2) . . ?
C19 C24 C23 120.5(3) . . ?
C25 C24 C23 118.5(2) . . ?
C26 C25 C24 121.5(3) . . ?
C25 C26 C27 120.9(3) . . ?
C28 C27 C32 119.9(3) . . ?
C28 C27 C26 120.6(3) . . ?
C32 C27 C26 119.5(2) . . ?
C29 C28 C27 120.5(3) . . ?
C28 C29 C30 120.1(3) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 C33 118.8(3) . . ?
C29 C30 C33 121.0(3) . . ?
C30 C31 C32 117.6(3) . . ?
C30 C31 C40 117.5(2) . . ?
C32 C31 C40 124.8(2) . . ?
C27 C32 C31 117.7(2) . . ?
C27 C32 C23 118.0(2) . . ?
C31 C32 C23 124.3(3) . . ?
C34 C33 C30 121.3(3) . . ?
C33 C34 C35 121.3(3) . . ?
C40 C35 C36 119.7(3) . . ?
C40 C35 C34 118.1(3) . . ?
C36 C35 C34 121.9(2) . . ?
C37 C36 C35 118.3(3) . . ?
C37 C36 C41 119.0(3) . . ?
C35 C36 C41 122.7(2) . . ?
C36 C37 C38 121.3(3) . . ?
C39 C38 C37 122.2(3) . . ?
C38 C39 C40 118.2(2) . . ?
C38 C39 C60 118.0(2) . . ?
C40 C39 C60 123.5(3) . . ?
C35 C40 C39 118.2(3) . . ?
C35 C40 C31 118.1(2) . . ?
C39 C40 C31 123.5(2) . . ?
C46 C41 C42 117.3(3) . . ?
C46 C41 C36 120.0(2) . . ?
C42 C41 C36 122.5(3) . . ?
C43 C42 C41 121.2(3) . . ?
C42 C43 C44 120.5(3) . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 N2 121.2(3) . . ?
C43 C44 N2 119.7(3) . . ?
C46 C45 C44 120.0(3) . . ?
C45 C46 C41 121.9(3) . . ?
C52 C47 C48 119.6(3) . . ?
C52 C47 N2 120.1(3) . . ?
C48 C47 N2 120.4(3) . . ?
C49 C48 C47 119.9(3) . . ?
C50 C49 C48 120.2(3) . . ?
C51 C50 C49 120.0(3) . . ?
C50 C51 C52 119.9(3) . . ?
C47 C52 C51 120.5(3) . . ?
C54 C53 C58 118.7(3) . . ?
C54 C53 N2 121.0(3) . . ?
C58 C53 N2 120.3(3) . . ?
C55 C54 C53 120.4(3) . . ?
C56 C55 C54 120.9(3) . . ?
C55 C56 C57 119.3(3) . . ?
C56 C57 C58 120.7(3) . . ?
C57 C58 C53 119.9(3) . . ?
Cl2 C61 Cl1 115.1(3) . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_0326_sq
_audit_block_doi                 10.5517/ccdc.csd.cc28p9y7
_database_code_depnum_ccdc_archive 'CCDC 2105859'
_audit_update_record             
;
2022-03-14 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H64 B2'
_chemical_formula_weight         926.83

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'

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

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

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

_cell_length_a                   10.561(2)
_cell_length_b                   17.422(4)
_cell_length_c                   18.771(4)
_cell_angle_alpha                68.383(6)
_cell_angle_beta                 83.176(7)
_cell_angle_gamma                85.889(7)
_cell_volume                     3186.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    34176
_cell_measurement_theta_min      2.167
_cell_measurement_theta_max      27.640

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.054
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   MoK\a
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34176
_diffrn_reflns_av_unetI/netI     0.1703
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             14498
_reflns_number_gt                6436
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         14498
_refine_ls_number_parameters     661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2905
_refine_ls_wR_factor_gt          0.2132
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_restrained_S_all      0.821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2346(4) 0.2811(2) -0.03528(19) 0.0348(8) Uani 1 1 d . . . . .
B2 B 0.3485(4) -0.0967(2) 0.36994(18) 0.0324(8) Uani 1 1 d . . . . .
C1 C 0.1040(3) 0.39275(18) -0.13619(17) 0.0386(8) Uani 1 1 d . . . . .
C2 C 0.0160(4) 0.4152(2) -0.19025(19) 0.0476(9) Uani 1 1 d . . . . .
H2 H -0.002352 0.472197 -0.216717 0.057 Uiso 1 1 calc R U . . .
C3 C -0.0467(4) 0.3567(2) -0.2071(2) 0.0518(9) Uani 1 1 d . . . . .
C4 C -0.0175(3) 0.2743(2) -0.16739(18) 0.0455(9) Uani 1 1 d . . . . .
H4 H -0.061894 0.233348 -0.175798 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0744(3) 0.24934(18) -0.11577(17) 0.0365(7) Uani 1 1 d . . . . .
C6 C 0.1371(3) 0.30835(17) -0.09803(16) 0.0339(7) Uani 1 1 d . . . . .
C7 C 0.3597(3) 0.22813(17) -0.04083(16) 0.0337(7) Uani 1 1 d . . . . .
C8 C 0.4532(3) 0.25479(19) -0.10490(17) 0.0402(8) Uani 1 1 d . . . . .
C9 C 0.5646(4) 0.2084(2) -0.10696(18) 0.0456(9) Uani 1 1 d . . . . .
H9 H 0.627033 0.228323 -0.149794 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5882(3) 0.1333(2) -0.04807(19) 0.0450(9) Uani 1 1 d . . . . .
C11 C 0.4953(3) 0.1055(2) 0.01323(19) 0.0441(8) Uani 1 1 d . . . . .
H11 H 0.507536 0.053228 0.052655 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3843(3) 0.15201(18) 0.01873(17) 0.0402(8) Uani 1 1 d . . . . .
C13 C 0.2020(3) 0.30414(18) 0.03810(17) 0.0366(8) Uani 1 1 d . . . . .
C14 C 0.0761(3) 0.32025(18) 0.06258(18) 0.0387(8) Uani 1 1 d . . . . .
H14 H 0.011180 0.323884 0.030401 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0424(3) 0.33107(18) 0.13159(17) 0.0367(7) Uani 1 1 d . . . . .
H15 H -0.044457 0.341258 0.146370 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1360(3) 0.32708(17) 0.18000(17) 0.0321(7) Uani 1 1 d . . . . .
C17 C 0.2630(3) 0.31521(18) 0.15499(18) 0.0384(8) Uani 1 1 d . . . . .
H17 H 0.328491 0.314924 0.185698 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2944(3) 0.30385(19) 0.08570(17) 0.0387(8) Uani 1 1 d . . . . .
H18 H 0.381580 0.295590 0.070010 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1004(3) 0.33232(17) 0.25765(16) 0.0309(7) Uani 1 1 d . . . . .
C20 C -0.0160(3) 0.30008(17) 0.30012(17) 0.0348(7) Uani 1 1 d . . . . .
H20 H -0.069544 0.273120 0.279999 0.042 Uiso 1 1 calc R U . . .
C21 C -0.0522(3) 0.30721(18) 0.36943(18) 0.0360(7) Uani 1 1 d . . . . .
H21 H -0.132005 0.286557 0.396241 0.043 Uiso 1 1 calc R U . . .
C22 C 0.0268(3) 0.34492(16) 0.40263(16) 0.0312(7) Uani 1 1 d . . . . .
C23 C -0.0154(3) 0.35947(18) 0.47186(17) 0.0370(7) Uani 1 1 d . . . . .
H23 H -0.092340 0.336414 0.501169 0.044 Uiso 1 1 calc R U . . .
C24 C 0.0541(3) 0.40601(17) 0.49572(17) 0.0343(7) Uani 1 1 d . . . . .
H24 H 0.020306 0.420663 0.538345 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1766(3) 0.43348(16) 0.45849(17) 0.0320(7) Uani 1 1 d . . . . .
C26 C 0.2421(3) 0.49014(17) 0.47888(17) 0.0351(7) Uani 1 1 d . . . . .
H26 H 0.204965 0.507775 0.519134 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3562(3) 0.51891(17) 0.44160(17) 0.0354(7) Uani 1 1 d . . . . .
H27 H 0.392146 0.563042 0.449851 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4236(3) 0.48357(16) 0.38975(16) 0.0307(7) Uani 1 1 d . . . . .
C29 C 0.5490(3) 0.50809(17) 0.35731(17) 0.0365(8) Uani 1 1 d . . . . .
H29 H 0.583538 0.552995 0.364984 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6210(3) 0.46863(17) 0.31531(17) 0.0363(7) Uani 1 1 d . . . . .
H30 H 0.702244 0.488797 0.290634 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5746(3) 0.39690(16) 0.30833(16) 0.0305(7) Uani 1 1 d . . . . .
C32 C 0.6560(3) 0.34619(18) 0.27718(17) 0.0365(7) Uani 1 1 d . . . . .
H32 H 0.737858 0.365122 0.252574 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6195(3) 0.27112(18) 0.28180(17) 0.0352(7) Uani 1 1 d . . . . .
H33 H 0.674540 0.239147 0.258951 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4998(3) 0.24032(16) 0.32048(16) 0.0296(7) Uani 1 1 d . . . . .
C35 C 0.4177(3) 0.29066(16) 0.34792(15) 0.0287(7) Uani 1 1 d . . . . .
H35 H 0.336320 0.270781 0.372566 0.034 Uiso 1 1 calc R U . . .
C36 C 0.4500(3) 0.37059(16) 0.34073(15) 0.0264(6) Uani 1 1 d . . . . .
C37 C 0.3663(3) 0.42117(16) 0.37428(15) 0.0273(6) Uani 1 1 d . . . . .
C38 C 0.2325(3) 0.40728(15) 0.39894(16) 0.0274(6) Uani 1 1 d . . . . .
C39 C 0.1488(3) 0.37100(16) 0.36399(16) 0.0285(7) Uani 1 1 d . . . . .
C40 C 0.1793(3) 0.36757(16) 0.28977(16) 0.0290(7) Uani 1 1 d . . . . .
H40 H 0.256865 0.390319 0.261077 0.035 Uiso 1 1 calc R U . . .
C41 C 0.4626(3) 0.15558(16) 0.33192(16) 0.0297(7) Uani 1 1 d . . . . .
C42 C 0.5527(3) 0.09019(17) 0.34598(17) 0.0343(7) Uani 1 1 d . . . . .
H42 H 0.639482 0.099893 0.347732 0.041 Uiso 1 1 calc R U . . .
C43 C 0.5163(3) 0.01127(17) 0.35739(17) 0.0368(8) Uani 1 1 d . . . . .
H43 H 0.579601 -0.031880 0.365929 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3895(3) -0.00716(17) 0.35677(17) 0.0330(7) Uani 1 1 d . . . . .
C45 C 0.2999(3) 0.05895(17) 0.34272(18) 0.0365(7) Uani 1 1 d . . . . .
H45 H 0.212891 0.049135 0.341666 0.044 Uiso 1 1 calc R U . . .
C46 C 0.3357(3) 0.13857(17) 0.33031(17) 0.0348(7) Uani 1 1 d . . . . .
H46 H 0.272958 0.182108 0.320575 0.042 Uiso 1 1 calc R U . . .
C47 C 0.4542(3) -0.15972(16) 0.35648(16) 0.0300(7) Uani 1 1 d . . . . .
C48 C 0.5349(3) -0.14038(17) 0.28644(17) 0.0347(7) Uani 1 1 d . . . . .
C49 C 0.6347(3) -0.19335(18) 0.27826(17) 0.0381(8) Uani 1 1 d . . . . .
H49 H 0.686282 -0.179492 0.230490 0.046 Uiso 1 1 calc R U . . .
C50 C 0.6614(3) -0.26634(17) 0.33815(17) 0.0349(7) Uani 1 1 d . . . . .
C51 C 0.5803(3) -0.28697(16) 0.40596(16) 0.0319(7) Uani 1 1 d . . . . .
H51 H 0.595978 -0.337356 0.446986 0.038 Uiso 1 1 calc R U . . .
C52 C 0.4773(3) -0.23677(16) 0.41590(16) 0.0312(7) Uani 1 1 d . . . . .
C53 C 0.2043(3) -0.11765(16) 0.39690(17) 0.0331(7) Uani 1 1 d . . . . .
C54 C 0.1396(3) -0.10677(17) 0.46302(18) 0.0361(7) Uani 1 1 d . . . . .
C55 C 0.0101(3) -0.12138(18) 0.48190(19) 0.0413(8) Uani 1 1 d . . . . .
H55 H -0.030692 -0.113735 0.526815 0.050 Uiso 1 1 calc R U . . .
C56 C -0.0620(3) -0.14663(19) 0.4380(2) 0.0448(8) Uani 1 1 d . . . . .
C57 C 0.0013(4) -0.15683(19) 0.3724(2) 0.0476(9) Uani 1 1 d . . . . .
H57 H -0.045913 -0.173058 0.340549 0.057 Uiso 1 1 calc R U . . .
C58 C 0.1306(3) -0.14414(18) 0.35212(19) 0.0402(8) Uani 1 1 d . . . . .
C59 C 0.7126(4) 0.0850(2) -0.0505(2) 0.0600(10) Uani 1 1 d . . . . .
H59A H 0.781575 0.113271 -0.040604 0.090 Uiso 1 1 calc R U . . .
H59B H 0.731521 0.080998 -0.101482 0.090 Uiso 1 1 calc R U . . .
H59C H 0.705129 0.029387 -0.011161 0.090 Uiso 1 1 calc R U . . .
C60 C 0.4376(4) 0.3350(2) -0.17144(19) 0.0543(10) Uani 1 1 d . . . . .
H60A H 0.448324 0.381316 -0.155171 0.081 Uiso 1 1 calc R U . . .
H60B H 0.352206 0.338821 -0.188269 0.081 Uiso 1 1 calc R U . . .
H60C H 0.501991 0.337026 -0.214174 0.081 Uiso 1 1 calc R U . . .
C61 C 0.2906(4) 0.1154(2) 0.08978(19) 0.0571(10) Uani 1 1 d . . . . .
H61A H 0.282936 0.056332 0.100807 0.086 Uiso 1 1 calc R U . . .
H61B H 0.206911 0.143363 0.080411 0.086 Uiso 1 1 calc R U . . .
H61C H 0.321443 0.123044 0.133880 0.086 Uiso 1 1 calc R U . . .
C62 C 0.1024(4) 0.15785(18) -0.07737(19) 0.0491(9) Uani 1 1 d . . . . .
H62A H 0.194562 0.146752 -0.083598 0.074 Uiso 1 1 calc R U . . .
H62B H 0.058246 0.127365 -0.101212 0.074 Uiso 1 1 calc R U . . .
H62C H 0.072695 0.140124 -0.022416 0.074 Uiso 1 1 calc R U . . .
C63 C -0.1423(4) 0.3823(3) -0.2666(2) 0.0770(13) Uani 1 1 d . . . . .
H63A H -0.228443 0.383850 -0.241091 0.116 Uiso 1 1 calc R U . . .
H63B H -0.137987 0.342276 -0.292403 0.116 Uiso 1 1 calc R U . . .
H63C H -0.122226 0.437138 -0.304734 0.116 Uiso 1 1 calc R U . . .
C64 C 0.1622(4) 0.46098(19) -0.1198(2) 0.0552(10) Uani 1 1 d . . . . .
H64A H 0.147775 0.514054 -0.161130 0.083 Uiso 1 1 calc R U . . .
H64B H 0.254139 0.449774 -0.116919 0.083 Uiso 1 1 calc R U . . .
H64C H 0.122378 0.463127 -0.070615 0.083 Uiso 1 1 calc R U . . .
C65 C 0.5114(4) -0.06422(19) 0.21627(18) 0.0510(9) Uani 1 1 d . . . . .
H65A H 0.586210 -0.029432 0.201367 0.076 Uiso 1 1 calc R U . . .
H65B H 0.436534 -0.033046 0.228471 0.076 Uiso 1 1 calc R U . . .
H65C H 0.496435 -0.080980 0.173612 0.076 Uiso 1 1 calc R U . . .
C66 C 0.7756(3) -0.32028(19) 0.32899(19) 0.0454(8) Uani 1 1 d . . . . .
H66A H 0.784946 -0.321229 0.276754 0.068 Uiso 1 1 calc R U . . .
H66B H 0.763613 -0.376536 0.366479 0.068 Uiso 1 1 calc R U . . .
H66C H 0.852571 -0.298114 0.337800 0.068 Uiso 1 1 calc R U . . .
C67 C 0.3946(3) -0.26424(19) 0.49069(17) 0.0437(8) Uani 1 1 d . . . . .
H67A H 0.415511 -0.322137 0.520437 0.066 Uiso 1 1 calc R U . . .
H67B H 0.304795 -0.258677 0.480653 0.066 Uiso 1 1 calc R U . . .
H67C H 0.409346 -0.229911 0.519984 0.066 Uiso 1 1 calc R U . . .
C68 C 0.1903(4) -0.1540(3) 0.2785(2) 0.0698(12) Uani 1 1 d . . . . .
H68A H 0.124549 -0.168250 0.253143 0.105 Uiso 1 1 calc R U . . .
H68B H 0.256396 -0.198017 0.290538 0.105 Uiso 1 1 calc R U . . .
H68C H 0.228598 -0.101996 0.244048 0.105 Uiso 1 1 calc R U . . .
C69 C -0.2016(4) -0.1629(2) 0.4598(2) 0.0639(11) Uani 1 1 d . . . . .
H69A H -0.213266 -0.222269 0.486924 0.096 Uiso 1 1 calc R U . . .
H69B H -0.246358 -0.143755 0.413169 0.096 Uiso 1 1 calc R U . . .
H69C H -0.236394 -0.133209 0.493465 0.096 Uiso 1 1 calc R U . . .
C70 C 0.2113(4) -0.0840(2) 0.51893(19) 0.0500(9) Uani 1 1 d . . . . .
H70A H 0.172040 -0.033788 0.525045 0.075 Uiso 1 1 calc R U . . .
H70B H 0.300790 -0.074274 0.498234 0.075 Uiso 1 1 calc R U . . .
H70C H 0.206643 -0.129389 0.569084 0.075 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
B1 C13 1.565(4) . ?
B1 C7 1.573(5) . ?
B1 C6 1.575(5) . ?
B2 C44 1.571(4) . ?
B2 C53 1.572(5) . ?
B2 C47 1.573(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.417(4) . ?
C1 C64 1.519(4) . ?
C2 C3 1.401(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 C63 1.516(5) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(4) . ?
C5 C62 1.511(4) . ?
C7 C12 1.415(4) . ?
C7 C8 1.417(4) . ?
C8 C9 1.384(5) . ?
C8 C60 1.507(4) . ?
C9 C10 1.396(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(5) . ?
C10 C59 1.514(5) . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C12 C61 1.522(5) . ?
C13 C14 1.398(4) . ?
C13 C18 1.398(4) . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(4) . ?
C16 C19 1.496(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C40 1.379(4) . ?
C19 C20 1.414(4) . ?
C20 C21 1.360(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.421(4) . ?
C21 H21 0.9500 . ?
C22 C39 1.418(4) . ?
C22 C23 1.429(4) . ?
C23 C24 1.352(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.420(4) . ?
C24 H24 0.9500 . ?
C25 C38 1.410(4) . ?
C25 C26 1.428(4) . ?
C26 C27 1.350(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.431(4) . ?
C27 H27 0.9500 . ?
C28 C37 1.415(4) . ?
C28 C29 1.416(4) . ?
C29 C30 1.362(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.430(4) . ?
C30 H30 0.9500 . ?
C31 C36 1.415(4) . ?
C31 C32 1.419(4) . ?
C32 C33 1.359(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.416(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(4) . ?
C34 C41 1.486(4) . ?
C35 C36 1.412(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.456(4) . ?
C37 C38 1.442(4) . ?
C38 C39 1.461(4) . ?
C39 C40 1.414(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(4) . ?
C41 C46 1.399(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.401(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(4) . ?
C45 C46 1.392(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.420(4) . ?
C47 C52 1.421(4) . ?
C48 C49 1.383(4) . ?
C48 C65 1.516(4) . ?
C49 C50 1.390(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(4) . ?
C50 C66 1.508(4) . ?
C51 C52 1.385(4) . ?
C51 H51 0.9500 . ?
C52 C67 1.495(4) . ?
C53 C54 1.413(4) . ?
C53 C58 1.421(4) . ?
C54 C55 1.388(4) . ?
C54 C70 1.540(4) . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.393(5) . ?
C56 C69 1.501(5) . ?
C57 C58 1.384(5) . ?
C57 H57 0.9500 . ?
C58 C68 1.513(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 B1 C7 118.4(3) . . ?
C13 B1 C6 118.4(3) . . ?
C7 B1 C6 123.1(3) . . ?
C44 B2 C53 117.5(3) . . ?
C44 B2 C47 118.2(3) . . ?
C53 B2 C47 124.3(3) . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 C64 118.0(3) . . ?
C6 C1 C64 121.9(3) . . ?
C1 C2 C3 122.3(3) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 C63 121.2(3) . . ?
C2 C3 C63 121.6(3) . . ?
C3 C4 C5 122.4(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 C62 118.3(3) . . ?
C6 C5 C62 121.2(3) . . ?
C1 C6 C5 117.4(3) . . ?
C1 C6 B1 121.1(3) . . ?
C5 C6 B1 121.4(3) . . ?
C12 C7 C8 117.2(3) . . ?
C12 C7 B1 121.1(3) . . ?
C8 C7 B1 121.7(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 C60 117.7(3) . . ?
C7 C8 C60 121.8(3) . . ?
C8 C9 C10 122.1(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 117.7(3) . . ?
C11 C10 C59 121.2(3) . . ?
C9 C10 C59 121.0(3) . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 C61 116.8(3) . . ?
C7 C12 C61 122.5(3) . . ?
C14 C13 C18 116.3(3) . . ?
C14 C13 B1 121.1(3) . . ?
C18 C13 B1 122.4(3) . . ?
C15 C14 C13 122.6(3) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 C19 120.7(3) . . ?
C15 C16 C19 121.0(3) . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 122.1(3) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
C40 C19 C20 118.5(3) . . ?
C40 C19 C16 121.5(3) . . ?
C20 C19 C16 120.0(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C39 C22 C21 118.5(3) . . ?
C39 C22 C23 119.8(3) . . ?
C21 C22 C23 121.7(3) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C38 C25 C24 120.1(3) . . ?
C38 C25 C26 119.4(3) . . ?
C24 C25 C26 120.5(3) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C37 C28 C29 120.5(3) . . ?
C37 C28 C27 119.4(3) . . ?
C29 C28 C27 120.1(3) . . ?
C30 C29 C28 121.3(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C36 C31 C32 119.0(2) . . ?
C36 C31 C30 119.6(3) . . ?
C32 C31 C30 121.0(3) . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 118.6(3) . . ?
C35 C34 C41 120.2(3) . . ?
C33 C34 C41 121.2(3) . . ?
C34 C35 C36 122.5(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 117.8(3) . . ?
C35 C36 C37 122.1(3) . . ?
C31 C36 C37 119.6(2) . . ?
C28 C37 C38 118.1(2) . . ?
C28 C37 C36 117.0(3) . . ?
C38 C37 C36 124.6(2) . . ?
C25 C38 C37 118.3(2) . . ?
C25 C38 C39 117.3(3) . . ?
C37 C38 C39 124.4(2) . . ?
C40 C39 C22 118.1(3) . . ?
C40 C39 C38 122.7(3) . . ?
C22 C39 C38 118.9(3) . . ?
C19 C40 C39 122.2(3) . . ?
C19 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C42 C41 C46 118.0(3) . . ?
C42 C41 C34 121.1(3) . . ?
C46 C41 C34 120.9(2) . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 122.4(3) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C45 116.6(3) . . ?
C43 C44 B2 122.3(3) . . ?
C45 C44 B2 121.1(3) . . ?
C46 C45 C44 121.4(3) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C41 121.1(3) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C48 C47 C52 117.2(3) . . ?
C48 C47 B2 121.7(2) . . ?
C52 C47 B2 121.0(3) . . ?
C49 C48 C47 120.8(3) . . ?
C49 C48 C65 117.1(3) . . ?
C47 C48 C65 122.0(3) . . ?
C48 C49 C50 121.7(3) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C49 C50 C51 117.8(3) . . ?
C49 C50 C66 120.4(3) . . ?
C51 C50 C66 121.9(3) . . ?
C52 C51 C50 122.4(3) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C51 C52 C47 119.9(3) . . ?
C51 C52 C67 118.7(3) . . ?
C47 C52 C67 121.3(3) . . ?
C54 C53 C58 116.7(3) . . ?
C54 C53 B2 122.7(3) . . ?
C58 C53 B2 120.5(3) . . ?
C55 C54 C53 120.6(3) . . ?
C55 C54 C70 118.0(3) . . ?
C53 C54 C70 121.3(3) . . ?
C56 C55 C54 122.7(3) . . ?
C56 C55 H55 118.6 . . ?
C54 C55 H55 118.6 . . ?
C55 C56 C57 116.8(3) . . ?
C55 C56 C69 121.9(4) . . ?
C57 C56 C69 121.2(3) . . ?
C58 C57 C56 122.3(3) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C57 C58 C53 120.8(3) . . ?
C57 C58 C68 118.6(3) . . ?
C53 C58 C68 120.5(3) . . ?
C10 C59 H59A 109.5 . . ?
C10 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C10 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C8 C60 H60A 109.5 . . ?
C8 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C8 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C12 C61 H61A 109.5 . . ?
C12 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C12 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C5 C62 H62A 109.5 . . ?
C5 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C5 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C3 C63 H63A 109.5 . . ?
C3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C1 C64 H64A 109.5 . . ?
C1 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C1 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C48 C65 H65A 109.5 . . ?
C48 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C48 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C50 C66 H66A 109.5 . . ?
C50 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C50 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C52 C67 H67A 109.5 . . ?
C52 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C52 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C58 C68 H68A 109.5 . . ?
C58 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C58 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C56 C69 H69A 109.5 . . ?
C56 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C56 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C54 C70 H70A 109.5 . . ?
C54 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C54 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.5(5) . . . . ?
C64 C1 C2 C3 -177.4(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C63 -179.8(4) . . . . ?
C2 C3 C4 C5 -3.2(5) . . . . ?
C63 C3 C4 C5 176.5(4) . . . . ?
C3 C4 C5 C6 4.0(5) . . . . ?
C3 C4 C5 C62 -177.9(3) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
C64 C1 C6 C5 178.1(3) . . . . ?
C2 C1 C6 B1 -178.8(3) . . . . ?
C64 C1 C6 B1 1.1(5) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C62 C5 C6 C1 -179.4(3) . . . . ?
C4 C5 C6 B1 175.7(3) . . . . ?
C62 C5 C6 B1 -2.4(5) . . . . ?
C13 B1 C6 C1 60.0(4) . . . . ?
C7 B1 C6 C1 -123.2(3) . . . . ?
C13 B1 C6 C5 -116.8(3) . . . . ?
C7 B1 C6 C5 60.0(4) . . . . ?
C13 B1 C7 C12 53.5(4) . . . . ?
C6 B1 C7 C12 -123.4(3) . . . . ?
C13 B1 C7 C8 -125.8(3) . . . . ?
C6 B1 C7 C8 57.4(4) . . . . ?
C12 C7 C8 C9 -1.7(4) . . . . ?
B1 C7 C8 C9 177.6(3) . . . . ?
C12 C7 C8 C60 -179.6(3) . . . . ?
B1 C7 C8 C60 -0.4(4) . . . . ?
C7 C8 C9 C10 1.8(5) . . . . ?
C60 C8 C9 C10 179.9(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C8 C9 C10 C59 -178.2(3) . . . . ?
C9 C10 C11 C12 -3.1(5) . . . . ?
C59 C10 C11 C12 175.6(3) . . . . ?
C10 C11 C12 C7 3.3(5) . . . . ?
C10 C11 C12 C61 -178.8(3) . . . . ?
C8 C7 C12 C11 -0.9(4) . . . . ?
B1 C7 C12 C11 179.9(3) . . . . ?
C8 C7 C12 C61 -178.6(3) . . . . ?
B1 C7 C12 C61 2.2(4) . . . . ?
C7 B1 C13 C14 -154.0(3) . . . . ?
C6 B1 C13 C14 23.0(4) . . . . ?
C7 B1 C13 C18 21.2(4) . . . . ?
C6 B1 C13 C18 -161.8(3) . . . . ?
C18 C13 C14 C15 -3.3(5) . . . . ?
B1 C13 C14 C15 172.2(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C17 2.4(4) . . . . ?
C14 C15 C16 C19 -175.4(3) . . . . ?
C15 C16 C17 C18 -3.0(4) . . . . ?
C19 C16 C17 C18 174.8(3) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C14 C13 C18 C17 2.8(5) . . . . ?
B1 C13 C18 C17 -172.7(3) . . . . ?
C17 C16 C19 C40 34.1(4) . . . . ?
C15 C16 C19 C40 -148.1(3) . . . . ?
C17 C16 C19 C20 -145.3(3) . . . . ?
C15 C16 C19 C20 32.4(4) . . . . ?
C40 C19 C20 C21 3.1(4) . . . . ?
C16 C19 C20 C21 -177.4(3) . . . . ?
C19 C20 C21 C22 -1.9(4) . . . . ?
C20 C21 C22 C39 -3.6(4) . . . . ?
C20 C21 C22 C23 174.2(3) . . . . ?
C39 C22 C23 C24 7.5(4) . . . . ?
C21 C22 C23 C24 -170.3(3) . . . . ?
C22 C23 C24 C25 -7.4(4) . . . . ?
C23 C24 C25 C38 -4.8(4) . . . . ?
C23 C24 C25 C26 172.9(3) . . . . ?
C38 C25 C26 C27 0.3(4) . . . . ?
C24 C25 C26 C27 -177.4(3) . . . . ?
C25 C26 C27 C28 -10.2(4) . . . . ?
C26 C27 C28 C37 3.7(4) . . . . ?
C26 C27 C28 C29 -173.3(3) . . . . ?
C37 C28 C29 C30 -4.9(4) . . . . ?
C27 C28 C29 C30 172.0(3) . . . . ?
C28 C29 C30 C31 -5.0(4) . . . . ?
C29 C30 C31 C36 4.4(4) . . . . ?
C29 C30 C31 C32 -168.4(3) . . . . ?
C36 C31 C32 C33 -3.8(4) . . . . ?
C30 C31 C32 C33 169.0(3) . . . . ?
C31 C32 C33 C34 -2.2(4) . . . . ?
C32 C33 C34 C35 5.0(4) . . . . ?
C32 C33 C34 C41 -174.8(3) . . . . ?
C33 C34 C35 C36 -1.8(4) . . . . ?
C41 C34 C35 C36 177.9(2) . . . . ?
C34 C35 C36 C31 -4.0(4) . . . . ?
C34 C35 C36 C37 -175.9(2) . . . . ?
C32 C31 C36 C35 6.7(4) . . . . ?
C30 C31 C36 C35 -166.2(2) . . . . ?
C32 C31 C36 C37 178.8(2) . . . . ?
C30 C31 C36 C37 5.9(4) . . . . ?
C29 C28 C37 C38 -170.8(2) . . . . ?
C27 C28 C37 C38 12.3(4) . . . . ?
C29 C28 C37 C36 14.7(4) . . . . ?
C27 C28 C37 C36 -162.2(3) . . . . ?
C35 C36 C37 C28 156.6(3) . . . . ?
C31 C36 C37 C28 -15.1(4) . . . . ?
C35 C36 C37 C38 -17.5(4) . . . . ?
C31 C36 C37 C38 170.7(3) . . . . ?
C24 C25 C38 C37 -166.6(2) . . . . ?
C26 C25 C38 C37 15.7(4) . . . . ?
C24 C25 C38 C39 16.1(4) . . . . ?
C26 C25 C38 C39 -161.6(2) . . . . ?
C28 C37 C38 C25 -21.8(4) . . . . ?
C36 C37 C38 C25 152.3(3) . . . . ?
C28 C37 C38 C39 155.3(3) . . . . ?
C36 C37 C38 C39 -30.6(4) . . . . ?
C21 C22 C39 C40 7.7(4) . . . . ?
C23 C22 C39 C40 -170.2(2) . . . . ?
C21 C22 C39 C38 -177.9(2) . . . . ?
C23 C22 C39 C38 4.2(4) . . . . ?
C25 C38 C39 C40 158.4(2) . . . . ?
C37 C38 C39 C40 -18.7(4) . . . . ?
C25 C38 C39 C22 -15.7(4) . . . . ?
C37 C38 C39 C22 167.2(3) . . . . ?
C20 C19 C40 C39 1.2(4) . . . . ?
C16 C19 C40 C39 -178.2(2) . . . . ?
C22 C39 C40 C19 -6.7(4) . . . . ?
C38 C39 C40 C19 179.2(2) . . . . ?
C35 C34 C41 C42 -144.1(3) . . . . ?
C33 C34 C41 C42 35.7(4) . . . . ?
C35 C34 C41 C46 34.8(4) . . . . ?
C33 C34 C41 C46 -145.5(3) . . . . ?
C46 C41 C42 C43 0.4(4) . . . . ?
C34 C41 C42 C43 179.3(3) . . . . ?
C41 C42 C43 C44 -1.1(5) . . . . ?
C42 C43 C44 C45 1.0(4) . . . . ?
C42 C43 C44 B2 -179.8(3) . . . . ?
C53 B2 C44 C43 158.9(3) . . . . ?
C47 B2 C44 C43 -20.3(4) . . . . ?
C53 B2 C44 C45 -21.9(4) . . . . ?
C47 B2 C44 C45 158.9(3) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
B2 C44 C45 C46 -179.4(3) . . . . ?
C44 C45 C46 C41 -0.5(5) . . . . ?
C42 C41 C46 C45 0.3(4) . . . . ?
C34 C41 C46 C45 -178.5(3) . . . . ?
C44 B2 C47 C48 -53.3(4) . . . . ?
C53 B2 C47 C48 127.5(3) . . . . ?
C44 B2 C47 C52 123.1(3) . . . . ?
C53 B2 C47 C52 -56.0(4) . . . . ?
C52 C47 C48 C49 -2.5(4) . . . . ?
B2 C47 C48 C49 174.0(3) . . . . ?
C52 C47 C48 C65 173.7(3) . . . . ?
B2 C47 C48 C65 -9.7(4) . . . . ?
C47 C48 C49 C50 -1.2(5) . . . . ?
C65 C48 C49 C50 -177.7(3) . . . . ?
C48 C49 C50 C51 3.3(4) . . . . ?
C48 C49 C50 C66 -176.4(3) . . . . ?
C49 C50 C51 C52 -1.6(4) . . . . ?
C66 C50 C51 C52 178.0(3) . . . . ?
C50 C51 C52 C47 -2.2(4) . . . . ?
C50 C51 C52 C67 179.6(3) . . . . ?
C48 C47 C52 C51 4.2(4) . . . . ?
B2 C47 C52 C51 -172.4(3) . . . . ?
C48 C47 C52 C67 -177.7(3) . . . . ?
B2 C47 C52 C67 5.7(4) . . . . ?
C44 B2 C53 C54 -54.8(4) . . . . ?
C47 B2 C53 C54 124.4(3) . . . . ?
C44 B2 C53 C58 121.4(3) . . . . ?
C47 B2 C53 C58 -59.5(4) . . . . ?
C58 C53 C54 C55 -0.2(4) . . . . ?
B2 C53 C54 C55 176.1(3) . . . . ?
C58 C53 C54 C70 175.8(3) . . . . ?
B2 C53 C54 C70 -7.9(4) . . . . ?
C53 C54 C55 C56 -0.2(5) . . . . ?
C70 C54 C55 C56 -176.4(3) . . . . ?
C54 C55 C56 C57 -0.2(5) . . . . ?
C54 C55 C56 C69 179.4(3) . . . . ?
C55 C56 C57 C58 1.2(5) . . . . ?
C69 C56 C57 C58 -178.4(3) . . . . ?
C56 C57 C58 C53 -1.7(5) . . . . ?
C56 C57 C58 C68 -178.0(3) . . . . ?
C54 C53 C58 C57 1.2(4) . . . . ?
B2 C53 C58 C57 -175.2(3) . . . . ?
C54 C53 C58 C68 177.4(3) . . . . ?
B2 C53 C58 C68 1.0(4) . . . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.057




####################################################################### 
# 
# 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_210402_zf_nn_0m
_audit_block_doi                 10.5517/ccdc.csd.cc28p9jt
_database_code_depnum_ccdc_archive 'CCDC 2105846'
_audit_update_record             
;
2022-03-14 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H40 N2'
_chemical_formula_weight         764.92

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

_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                   19.7342(10)
_cell_length_b                   11.7167(6)
_cell_length_c                   18.0696(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.275(2)
_cell_angle_gamma                90
_cell_volume                     4049.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    3559
_cell_measurement_theta_min      2.213
_cell_measurement_theta_max      25.019

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19965
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3559
_reflns_number_gt                2807
_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, SADABS and XPREP'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+1.8547P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0059(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3559
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
N1 N 0.33457(6) 0.61616(9) 0.33437(7) 0.0355(3) Uani 1 1 d . . . . .
C1 C 0.34290(7) 0.52513(11) 0.38776(8) 0.0337(3) Uani 1 1 d . . . . .
C2 C 0.40795(8) 0.47779(12) 0.41915(9) 0.0434(4) Uani 1 1 d . . . . .
H2 H 0.447966 0.504854 0.404189 0.052 Uiso 1 1 calc R U . . .
C3 C 0.41450(9) 0.39104(13) 0.47232(10) 0.0560(5) Uani 1 1 d . . . . .
H3 H 0.459341 0.359730 0.494362 0.067 Uiso 1 1 calc R U . . .
C4 C 0.35687(10) 0.34936(14) 0.49381(9) 0.0573(5) Uani 1 1 d . . . . .
H4 H 0.361961 0.290416 0.530871 0.069 Uiso 1 1 calc R U . . .
C5 C 0.29219(10) 0.39378(13) 0.46118(9) 0.0522(4) Uani 1 1 d . . . . .
H5 H 0.252142 0.364180 0.474868 0.063 Uiso 1 1 calc R U . . .
C6 C 0.28473(8) 0.48118(12) 0.40858(9) 0.0414(4) Uani 1 1 d . . . . .
H6 H 0.239637 0.511515 0.386456 0.050 Uiso 1 1 calc R U . . .
C7 C 0.27557(7) 0.61460(11) 0.26994(8) 0.0312(3) Uani 1 1 d . . . . .
C8 C 0.22884(7) 0.70482(12) 0.25608(9) 0.0403(4) Uani 1 1 d . . . . .
H8 H 0.235039 0.767409 0.290520 0.048 Uiso 1 1 calc R U . . .
C9 C 0.17325(8) 0.70410(14) 0.19237(9) 0.0471(4) Uani 1 1 d . . . . .
H9 H 0.141990 0.767054 0.182247 0.056 Uiso 1 1 calc R U . . .
C10 C 0.16317(8) 0.61199(14) 0.14350(9) 0.0477(4) Uani 1 1 d . . . . .
H10 H 0.124862 0.611184 0.099723 0.057 Uiso 1 1 calc R U . . .
C11 C 0.20862(9) 0.52135(14) 0.15820(9) 0.0498(4) Uani 1 1 d . . . . .
H11 H 0.201110 0.457289 0.124939 0.060 Uiso 1 1 calc R U . . .
C12 C 0.26514(8) 0.52259(12) 0.22093(8) 0.0409(4) Uani 1 1 d . . . . .
H12 H 0.296789 0.460112 0.230305 0.049 Uiso 1 1 calc R U . . .
C13 C 0.38100(7) 0.70970(11) 0.34499(8) 0.0297(3) Uani 1 1 d . . . . .
C14 C 0.38740(7) 0.77556(11) 0.28268(8) 0.0328(3) Uani 1 1 d . . . . .
H14 H 0.361167 0.756024 0.232803 0.039 Uiso 1 1 calc R U . . .
C15 C 0.43148(7) 0.86875(11) 0.29287(8) 0.0313(3) Uani 1 1 d . . . . .
H15 H 0.434047 0.913423 0.249768 0.038 Uiso 1 1 calc R U . . .
C16 C 0.47251(6) 0.89933(11) 0.36489(7) 0.0287(3) Uani 1 1 d . . . . .
C17 C 0.46589(7) 0.83267(11) 0.42637(8) 0.0309(3) Uani 1 1 d . . . . .
H17 H 0.493202 0.850644 0.476065 0.037 Uiso 1 1 calc R U . . .
C18 C 0.42045(7) 0.74067(11) 0.41698(8) 0.0317(3) Uani 1 1 d . . . . .
H18 H 0.416203 0.698156 0.460378 0.038 Uiso 1 1 calc R U . . .
C19 C 0.51995(7) 0.99948(11) 0.37464(7) 0.0297(3) Uani 1 1 d . . . . .
C20 C 0.50180(7) 1.09481(11) 0.32928(8) 0.0309(3) Uani 1 1 d . . . . .
H20 H 0.458144 1.095176 0.292440 0.037 Uiso 1 1 calc R U . . .
C21 C 0.54516(7) 1.19174(11) 0.33514(8) 0.0352(3) Uani 1 1 d . . . . .
C22 C 0.52603(8) 1.29127(11) 0.28597(8) 0.0412(4) Uani 1 1 d . . . . .
C23 C 0.55802(10) 1.39646(12) 0.31367(10) 0.0531(5) Uani 1 1 d . . . . .
C24 C 0.61770(11) 1.39659(15) 0.37681(11) 0.0621(6) Uani 1 1 d . . . . .
H24 H 0.640077 1.467075 0.393530 0.075 Uiso 1 1 calc R U . . .
C25 C 0.64350(9) 1.30002(15) 0.41365(10) 0.0550(5) Uani 1 1 d . . . . .
H25 H 0.686481 1.301818 0.451559 0.066 Uiso 1 1 calc R U . . .
C26 C 0.60630(8) 1.19480(13) 0.39578(8) 0.0415(4) Uani 1 1 d . . . . .
C27 C 0.62560(8) 1.09627(13) 0.44060(8) 0.0428(4) Uani 1 1 d . . . . .
H27 H 0.668084 1.096316 0.479291 0.051 Uiso 1 1 calc R U . . .
C28 C 0.58465(7) 1.00030(12) 0.42984(8) 0.0365(3) Uani 1 1 d . . . . .
H28 H 0.599819 0.934033 0.459619 0.044 Uiso 1 1 calc R U . . .
C29 C 0.52917(10) 1.50026(13) 0.27903(10) 0.0696(7) Uani 1 1 d . . . . .
H29 H 0.551142 1.570606 0.296887 0.084 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
N1 C13 1.4111(16) . ?
N1 C1 1.4202(17) . ?
N1 C7 1.4292(17) . ?
C1 C2 1.385(2) . ?
C1 C6 1.392(2) . ?
C2 C3 1.383(2) . ?
C3 C4 1.378(3) . ?
C4 C5 1.370(2) . ?
C5 C6 1.380(2) . ?
C7 C12 1.3781(19) . ?
C7 C8 1.3844(19) . ?
C8 C9 1.381(2) . ?
C9 C10 1.377(2) . ?
C10 C11 1.373(2) . ?
C11 C12 1.381(2) . ?
C13 C18 1.3893(18) . ?
C13 C14 1.3962(18) . ?
C14 C15 1.3798(18) . ?
C15 C16 1.3992(18) . ?
C16 C17 1.3903(18) . ?
C16 C19 1.4843(17) . ?
C17 C18 1.3856(18) . ?
C19 C20 1.3795(18) . ?
C19 C28 1.4132(19) . ?
C20 C21 1.4101(18) . ?
C21 C26 1.416(2) . ?
C21 C22 1.458(2) . ?
C22 C23 1.419(2) . ?
C22 C22 1.444(3) 2_655 ?
C23 C29 1.421(2) . ?
C23 C24 1.424(3) . ?
C24 C25 1.347(3) . ?
C25 C26 1.430(2) . ?
C26 C27 1.408(2) . ?
C27 C28 1.370(2) . ?
C29 C29 1.353(4) 2_655 ?

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
C13 N1 C1 121.90(11) . . ?
C13 N1 C7 119.47(10) . . ?
C1 N1 C7 118.58(10) . . ?
C2 C1 C6 118.95(13) . . ?
C2 C1 N1 121.29(13) . . ?
C6 C1 N1 119.76(12) . . ?
C3 C2 C1 119.83(15) . . ?
C4 C3 C2 120.92(16) . . ?
C5 C4 C3 119.34(15) . . ?
C4 C5 C6 120.54(15) . . ?
C5 C6 C1 120.37(15) . . ?
C12 C7 C8 119.59(13) . . ?
C12 C7 N1 119.74(12) . . ?
C8 C7 N1 120.67(12) . . ?
C9 C8 C7 120.21(14) . . ?
C10 C9 C8 119.92(15) . . ?
C11 C10 C9 119.86(15) . . ?
C10 C11 C12 120.50(15) . . ?
C7 C12 C11 119.89(14) . . ?
C18 C13 C14 118.00(12) . . ?
C18 C13 N1 121.69(12) . . ?
C14 C13 N1 120.29(12) . . ?
C15 C14 C13 120.61(12) . . ?
C14 C15 C16 121.86(12) . . ?
C17 C16 C15 116.91(12) . . ?
C17 C16 C19 122.01(12) . . ?
C15 C16 C19 121.08(12) . . ?
C18 C17 C16 121.65(12) . . ?
C17 C18 C13 120.94(12) . . ?
C20 C19 C28 118.09(12) . . ?
C20 C19 C16 120.38(12) . . ?
C28 C19 C16 121.52(12) . . ?
C19 C20 C21 122.93(13) . . ?
C20 C21 C26 117.65(13) . . ?
C20 C21 C22 122.48(14) . . ?
C26 C21 C22 119.62(12) . . ?
C23 C22 C22 118.25(11) . 2_655 ?
C23 C22 C21 117.00(15) . . ?
C22 C22 C21 124.63(9) 2_655 . ?
C22 C23 C29 119.54(18) . . ?
C22 C23 C24 119.47(16) . . ?
C29 C23 C24 120.97(15) . . ?
C25 C24 C23 122.16(15) . . ?
C24 C25 C26 120.12(17) . . ?
C27 C26 C21 118.84(13) . . ?
C27 C26 C25 121.73(15) . . ?
C21 C26 C25 119.24(15) . . ?
C28 C27 C26 121.66(14) . . ?
C27 C28 C19 120.29(14) . . ?
C29 C29 C23 120.90(11) 2_655 . ?

_refine_diff_density_max         0.147
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.034



####################################################################### 
# 
# 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_210108_zf_2_0m_sq
_audit_block_doi                 10.5517/ccdc.csd.cc28ln7s
_database_code_depnum_ccdc_archive 'CCDC 2103295'
_audit_update_record             
;
2022-03-14 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H56 B N'
_chemical_formula_weight         873.92

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   8.4824(4)
_cell_length_b                   42.596(2)
_cell_length_c                   8.6068(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.974(2)
_cell_angle_gamma                90
_cell_volume                     2746.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6160
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      23.51

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33139
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.680
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12081
_reflns_number_gt                7544
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12081
_refine_ls_number_parameters     622
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1999
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   0.688
_refine_ls_restrained_S_all      0.688
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
N1 N -0.2709(5) 0.34358(8) 0.7640(5) 0.0403(9) Uani 1 1 d . . . . .
C1 C -0.4068(10) 0.37154(13) 1.1553(8) 0.0625(15) Uani 1 1 d . . . . .
H1 H -0.436070 0.377821 1.244497 0.075 Uiso 1 1 calc R U . . .
C2 C -0.5250(8) 0.35368(13) 1.0160(8) 0.0605(15) Uani 1 1 d . . . . .
H2 H -0.636150 0.347815 1.009198 0.073 Uiso 1 1 calc R U . . .
C3 C -0.4828(7) 0.34410(11) 0.8846(7) 0.0465(11) Uani 1 1 d . . . . .
H3 H -0.565802 0.332056 0.787747 0.056 Uiso 1 1 calc R U . . .
C4 C -0.3202(6) 0.35220(10) 0.8961(6) 0.0391(10) Uani 1 1 d . . . . .
C5 C -0.1928(6) 0.36705(9) 0.7043(6) 0.0365(10) Uani 1 1 d . . . . .
C6 C -0.2652(6) 0.39723(10) 0.6718(6) 0.0373(10) Uani 1 1 d . . . . .
H6 H -0.369006 0.401439 0.683721 0.045 Uiso 1 1 calc R U . . .
C7 C -0.1877(6) 0.42095(10) 0.6226(6) 0.0357(9) Uani 1 1 d . . . . .
H7 H -0.238770 0.441355 0.601804 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0354(5) 0.41572(10) 0.6026(5) 0.0323(9) Uani 1 1 d . . . . .
C9 C 0.0369(5) 0.44210(9) 0.5414(5) 0.0314(9) Uani 1 1 d . . . . .
C10 C 0.2221(5) 0.44991(9) 0.6235(5) 0.0298(8) Uani 1 1 d . . . . .
C11 C 0.2823(5) 0.47576(9) 0.5586(5) 0.0281(8) Uani 1 1 d . . . . .
C12 C 0.5608(5) 0.49729(9) 0.5458(5) 0.0296(8) Uani 1 1 d . . . . .
C13 C 0.4869(5) 0.50105(9) 0.3558(5) 0.0278(8) Uani 1 1 d . . . . .
C14 C 0.4652(5) 0.53446(10) 0.1104(6) 0.0324(9) Uani 1 1 d . . . . .
C15 C 0.5209(5) 0.56188(9) 0.0408(5) 0.0327(9) Uani 1 1 d . . . . .
C16 C 0.5517(6) 0.55811(10) -0.1045(6) 0.0366(10) Uani 1 1 d . . . . .
H16 H 0.531710 0.538282 -0.161185 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6110(6) 0.58306(10) -0.1660(6) 0.0379(10) Uani 1 1 d . . . . .
H17 H 0.632517 0.579771 -0.263572 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6407(5) 0.61312(10) -0.0897(6) 0.0371(10) Uani 1 1 d . . . . .
C19 C 0.5488(5) 0.52733(9) 0.2931(5) 0.0293(8) Uani 1 1 d . . . . .
C20 C 0.7237(6) 0.67484(10) -0.0799(6) 0.0412(10) Uani 1 1 d . . . . .
C21 C 0.5606(6) 0.68982(11) -0.1173(7) 0.0471(11) Uani 1 1 d . . . . .
C22 C 0.5609(8) 0.72021(12) -0.0565(8) 0.0568(14) Uani 1 1 d . . . . .
H22 H 0.450266 0.730044 -0.084287 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7173(9) 0.73634(13) 0.0429(8) 0.0615(15) Uani 1 1 d . . . . .
C24 C 0.7145(11) 0.76977(15) 0.1038(11) 0.088(2) Uani 1 1 d . . . . .
H24A H 0.837163 0.777302 0.173510 0.133 Uiso 1 1 calc R U . . .
H24B H 0.653107 0.770165 0.175950 0.133 Uiso 1 1 calc R U . . .
H24C H 0.651260 0.783379 0.001045 0.133 Uiso 1 1 calc R U . . .
C25 C 1.1162(9) 0.61628(14) -0.5545(8) 0.0647(15) Uani 1 1 d . . . . .
H25A H 1.039492 0.604671 -0.662072 0.097 Uiso 1 1 calc R U . . .
H25B H 1.224107 0.603994 -0.483232 0.097 Uiso 1 1 calc R U . . .
H25C H 1.149714 0.636434 -0.585480 0.097 Uiso 1 1 calc R U . . .
C26 C 1.0171(7) 0.62199(11) -0.4510(6) 0.0478(12) Uani 1 1 d . . . . .
C27 C 1.0649(6) 0.60682(11) -0.2931(6) 0.0428(11) Uani 1 1 d . . . . .
H27 H 1.163446 0.592775 -0.249644 0.051 Uiso 1 1 calc R U . . .
C28 C 0.9743(6) 0.61130(10) -0.1952(6) 0.0390(10) Uani 1 1 d . . . . .
C29 C 0.8305(6) 0.63259(10) -0.2551(6) 0.0379(10) Uani 1 1 d . . . . .
C30 C 0.8839(6) 0.69157(11) 0.0211(7) 0.0466(11) Uani 1 1 d . . . . .
C31 C 0.8757(7) 0.72171(12) 0.0812(7) 0.0533(13) Uani 1 1 d . . . . .
H31 H 0.984191 0.732523 0.151376 0.064 Uiso 1 1 calc R U . . .
C32 C 0.3820(7) 0.67458(13) -0.2292(9) 0.0634(16) Uani 1 1 d . . . . .
H32A H 0.308804 0.688402 -0.328016 0.095 Uiso 1 1 calc R U . . .
H32B H 0.321417 0.670929 -0.157944 0.095 Uiso 1 1 calc R U . . .
H32C H 0.399874 0.654497 -0.274306 0.095 Uiso 1 1 calc R U . . .
C33 C 1.0646(7) 0.67812(12) 0.0683(9) 0.0588(15) Uani 1 1 d . . . . .
H33A H 1.090611 0.681004 -0.030399 0.088 Uiso 1 1 calc R U . . .
H33B H 1.065681 0.655676 0.093684 0.088 Uiso 1 1 calc R U . . .
H33C H 1.155498 0.688927 0.172357 0.088 Uiso 1 1 calc R U . . .
C34 C 0.3350(5) 0.51427(10) -0.0057(5) 0.0349(9) Uani 1 1 d . . . . .
H34 H 0.274079 0.519254 -0.127501 0.042 Uiso 1 1 calc R U . . .
C35 C 0.2928(5) 0.48686(9) 0.0538(5) 0.0317(9) Uani 1 1 d . . . . .
H35 H 0.209083 0.472809 -0.030033 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3674(5) 0.47923(9) 0.2296(5) 0.0297(8) Uani 1 1 d . . . . .
C37 C 0.3305(6) 0.44618(10) 0.2724(6) 0.0357(9) Uani 1 1 d . . . . .
H37A H 0.214254 0.445758 0.270978 0.054 Uiso 1 1 calc R U . . .
H37B H 0.424000 0.440096 0.389366 0.054 Uiso 1 1 calc R U . . .
H37C H 0.329374 0.431436 0.184522 0.054 Uiso 1 1 calc R U . . .
C38 C 0.7065(5) 0.54354(10) 0.4163(6) 0.0338(9) Uani 1 1 d . . . . .
H38 H 0.746514 0.561315 0.377912 0.041 Uiso 1 1 calc R U . . .
C39 C 0.7986(5) 0.53422(10) 0.5840(6) 0.0346(9) Uani 1 1 d . . . . .
H39 H 0.911561 0.543434 0.656971 0.042 Uiso 1 1 calc R U . . .
C40 C 0.7311(5) 0.51078(9) 0.6558(5) 0.0312(9) Uani 1 1 d . . . . .
C41 C 0.5866(5) 0.46787(10) 0.8005(5) 0.0326(9) Uani 1 1 d . . . . .
C42 C 0.7663(5) 0.47812(10) 0.8982(6) 0.0382(10) Uani 1 1 d . . . . .
H42 H 0.841754 0.469114 1.009737 0.046 Uiso 1 1 calc R U . . .
C43 C 0.8301(5) 0.50081(10) 0.8317(6) 0.0368(10) Uani 1 1 d . . . . .
H43 H 0.942909 0.510090 0.904821 0.044 Uiso 1 1 calc R U . . .
C44 C 0.5176(5) 0.44467(10) 0.8714(5) 0.0342(9) Uani 1 1 d . . . . .
H44 H 0.593236 0.436069 0.984082 0.041 Uiso 1 1 calc R U . . .
C45 C 0.3470(5) 0.43460(9) 0.7819(5) 0.0328(9) Uani 1 1 d . . . . .
H45 H 0.309288 0.417123 0.824654 0.039 Uiso 1 1 calc R U . . .
C46 C -0.0430(6) 0.36142(10) 0.6834(6) 0.0408(10) Uani 1 1 d . . . . .
H46 H 0.007189 0.340946 0.703781 0.049 Uiso 1 1 calc R U . . .
C47 C 0.0343(6) 0.38519(10) 0.6335(6) 0.0371(10) Uani 1 1 d . . . . .
H47 H 0.136897 0.380766 0.619867 0.045 Uiso 1 1 calc R U . . .
C48 C -0.2468(9) 0.38026(13) 1.1653(7) 0.0604(15) Uani 1 1 d . . . . .
H48 H -0.166239 0.392888 1.260534 0.072 Uiso 1 1 calc R U . . .
C49 C -0.2022(7) 0.37068(11) 1.0365(6) 0.0480(12) Uani 1 1 d . . . . .
H49 H -0.090952 0.376729 1.044117 0.058 Uiso 1 1 calc R U . . .
C50 C -0.3034(6) 0.31281(10) 0.6912(6) 0.0391(10) Uani 1 1 d . . . . .
C51 C -0.3273(7) 0.30777(11) 0.5233(7) 0.0461(11) Uani 1 1 d . . . . .
H51 H -0.321853 0.324911 0.455336 0.055 Uiso 1 1 calc R U . . .
C52 C -0.3592(7) 0.27783(13) 0.4538(8) 0.0596(14) Uani 1 1 d . . . . .
H52 H -0.370244 0.274374 0.340055 0.072 Uiso 1 1 calc R U . . .
C53 C -0.3753(8) 0.25288(13) 0.5474(11) 0.0707(18) Uani 1 1 d . . . . .
H53 H -0.401194 0.232452 0.497266 0.085 Uiso 1 1 calc R U . . .
C54 C -0.3536(8) 0.25784(12) 0.7119(10) 0.0627(16) Uani 1 1 d . . . . .
H54 H -0.363637 0.240582 0.776653 0.075 Uiso 1 1 calc R U . . .
C55 C -0.3172(6) 0.28743(10) 0.7883(7) 0.0469(12) Uani 1 1 d . . . . .
H55 H -0.301868 0.290455 0.903950 0.056 Uiso 1 1 calc R U . . .
C56 C -0.0811(6) 0.46124(10) 0.4074(6) 0.0357(9) Uani 1 1 d . . . . .
H56 H -0.203530 0.455533 0.344729 0.043 Uiso 1 1 calc R U . . .
C57 C -0.0232(5) 0.48866(10) 0.3632(5) 0.0328(9) Uani 1 1 d . . . . .
H57 H -0.109707 0.502113 0.277594 0.039 Uiso 1 1 calc R U . . .
C58 C 0.1531(5) 0.49727(9) 0.4373(5) 0.0305(9) Uani 1 1 d . . . . .
C59 C 0.1954(6) 0.52994(10) 0.3990(6) 0.0383(10) Uani 1 1 d . . . . .
H59A H 0.201654 0.529794 0.288173 0.057 Uiso 1 1 calc R U . . .
H59B H 0.310331 0.536743 0.494755 0.057 Uiso 1 1 calc R U . . .
H59C H 0.101506 0.544451 0.389228 0.057 Uiso 1 1 calc R U . . .
C60 C 0.5414(5) 0.59187(10) 0.1136(6) 0.0347(9) Uani 1 1 d . . . . .
H60 H 0.515389 0.595329 0.208237 0.042 Uiso 1 1 calc R U . . .
C61 C 0.5996(5) 0.61664(10) 0.0489(6) 0.0361(9) Uani 1 1 d . . . . .
H61 H 0.612029 0.636782 0.100767 0.043 Uiso 1 1 calc R U . . .
C62 C 0.7799(6) 0.64803(11) -0.4159(6) 0.0450(11) Uani 1 1 d . . . . .
C63 C 0.6229(8) 0.67045(15) -0.4936(9) 0.0686(17) Uani 1 1 d . . . . .
H63A H 0.607094 0.678195 -0.607264 0.103 Uiso 1 1 calc R U . . .
H63B H 0.645652 0.688190 -0.413372 0.103 Uiso 1 1 calc R U . . .
H63C H 0.514545 0.659458 -0.510458 0.103 Uiso 1 1 calc R U . . .
C64 C 0.8750(7) 0.64258(12) -0.5101(7) 0.0519(13) Uani 1 1 d . . . . .
H64 H 0.840354 0.653401 -0.617756 0.062 Uiso 1 1 calc R U . . .
C65 C 1.0415(7) 0.59389(12) -0.0240(6) 0.0478(12) Uani 1 1 d . . . . .
H65A H 0.954543 0.595796 0.020432 0.072 Uiso 1 1 calc R U . . .
H65B H 1.155838 0.602844 0.061923 0.072 Uiso 1 1 calc R U . . .
H65C H 1.057753 0.571682 -0.042582 0.072 Uiso 1 1 calc R U . . .
C70 C 0.4756(5) 0.48034(9) 0.6317(5) 0.0297(8) Uani 1 1 d . . . . .
B1 B 0.7286(7) 0.64024(12) -0.1441(7) 0.0389(11) 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
N1 C5 1.421(6) . ?
N1 C50 1.423(5) . ?
N1 C4 1.431(6) . ?
C1 C48 1.370(9) . ?
C1 C2 1.376(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
C4 C49 1.396(7) . ?
C5 C46 1.385(6) . ?
C5 C6 1.395(6) . ?
C6 C7 1.376(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(6) . ?
C7 H7 0.9500 . ?
C8 C47 1.402(6) . ?
C8 C9 1.490(6) . ?
C9 C56 1.384(6) . ?
C9 C10 1.427(5) . ?
C10 C45 1.432(6) . ?
C10 C11 1.433(6) . ?
C11 C58 1.435(5) . ?
C11 C70 1.467(5) . ?
C12 C40 1.425(5) . ?
C12 C70 1.446(6) . ?
C12 C13 1.460(5) . ?
C13 C36 1.428(5) . ?
C13 C19 1.444(5) . ?
C14 C34 1.387(6) . ?
C14 C19 1.421(6) . ?
C14 C15 1.487(6) . ?
C15 C60 1.398(6) . ?
C15 C16 1.402(6) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(6) . ?
C17 H17 0.9500 . ?
C18 C61 1.399(6) . ?
C18 B1 1.561(7) . ?
C19 C38 1.435(6) . ?
C20 C30 1.415(7) . ?
C20 C21 1.417(7) . ?
C20 B1 1.581(7) . ?
C21 C22 1.396(7) . ?
C21 C32 1.508(7) . ?
C22 C23 1.378(8) . ?
C22 H22 0.9500 . ?
C23 C31 1.373(8) . ?
C23 C24 1.521(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.504(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C64 1.381(8) . ?
C26 C27 1.383(7) . ?
C27 C28 1.395(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.410(6) . ?
C28 C65 1.503(7) . ?
C29 C62 1.405(6) . ?
C29 B1 1.593(7) . ?
C30 C31 1.398(7) . ?
C30 C33 1.503(7) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.525(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.339(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.428(6) . ?
C39 H39 0.9500 . ?
C40 C43 1.409(6) . ?
C41 C70 1.413(6) . ?
C41 C42 1.421(6) . ?
C41 C44 1.424(6) . ?
C42 C43 1.358(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.352(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.380(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.391(8) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.379(7) . ?
C50 C55 1.405(7) . ?
C51 C52 1.381(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.356(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.388(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.372(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.511(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.387(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C64 1.405(8) . ?
C62 C63 1.516(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C50 121.1(4) . . ?
C5 N1 C4 117.8(3) . . ?
C50 N1 C4 121.1(4) . . ?
C48 C1 C2 120.1(5) . . ?
C48 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C49 119.3(5) . . ?
C3 C4 N1 122.3(4) . . ?
C49 C4 N1 118.3(4) . . ?
C46 C5 C6 118.5(4) . . ?
C46 C5 N1 122.4(4) . . ?
C6 C5 N1 119.0(4) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C47 117.1(4) . . ?
C7 C8 C9 118.7(4) . . ?
C47 C8 C9 124.1(4) . . ?
C56 C9 C10 118.3(4) . . ?
C56 C9 C8 118.8(3) . . ?
C10 C9 C8 122.7(3) . . ?
C9 C10 C45 121.1(4) . . ?
C9 C10 C11 119.8(4) . . ?
C45 C10 C11 118.8(4) . . ?
C10 C11 C58 119.0(3) . . ?
C10 C11 C70 117.8(3) . . ?
C58 C11 C70 123.1(3) . . ?
C40 C12 C70 117.1(4) . . ?
C40 C12 C13 117.9(4) . . ?
C70 C12 C13 124.9(3) . . ?
C36 C13 C19 118.2(3) . . ?
C36 C13 C12 124.0(3) . . ?
C19 C13 C12 117.6(3) . . ?
C34 C14 C19 118.7(4) . . ?
C34 C14 C15 119.5(4) . . ?
C19 C14 C15 121.7(4) . . ?
C60 C15 C16 117.9(4) . . ?
C60 C15 C14 122.2(4) . . ?
C16 C15 C14 119.8(4) . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 122.6(4) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C61 C18 C17 115.7(4) . . ?
C61 C18 B1 121.4(4) . . ?
C17 C18 B1 122.7(4) . . ?
C14 C19 C38 121.5(4) . . ?
C14 C19 C13 119.9(3) . . ?
C38 C19 C13 118.2(4) . . ?
C30 C20 C21 117.8(4) . . ?
C30 C20 B1 120.6(4) . . ?
C21 C20 B1 121.6(4) . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 C32 117.6(5) . . ?
C20 C21 C32 122.1(5) . . ?
C23 C22 C21 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C31 C23 C22 118.1(5) . . ?
C31 C23 C24 120.9(6) . . ?
C22 C23 C24 120.9(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C64 C26 C27 117.5(5) . . ?
C64 C26 C25 121.3(5) . . ?
C27 C26 C25 121.2(5) . . ?
C26 C27 C28 122.6(5) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 C65 117.5(4) . . ?
C29 C28 C65 122.7(4) . . ?
C62 C29 C28 118.2(4) . . ?
C62 C29 B1 119.6(4) . . ?
C28 C29 B1 122.2(4) . . ?
C31 C30 C20 119.3(5) . . ?
C31 C30 C33 118.1(4) . . ?
C20 C30 C33 122.6(4) . . ?
C23 C31 C30 122.7(5) . . ?
C23 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C21 C32 H32A 109.5 . . ?
C21 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C21 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C34 C35 120.8(4) . . ?
C14 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 122.6(4) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C13 118.6(4) . . ?
C35 C36 C37 116.3(3) . . ?
C13 C36 C37 124.7(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C19 121.6(4) . . ?
C39 C38 H38 119.2 . . ?
C19 C38 H38 119.2 . . ?
C38 C39 C40 121.6(4) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C43 C40 C12 120.0(4) . . ?
C43 C40 C39 121.2(4) . . ?
C12 C40 C39 118.8(4) . . ?
C70 C41 C42 120.4(4) . . ?
C70 C41 C44 119.5(4) . . ?
C42 C41 C44 120.1(4) . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C40 120.8(4) . . ?
C42 C43 H43 119.6 . . ?
C40 C43 H43 119.6 . . ?
C45 C44 C41 121.4(4) . . ?
C45 C44 H44 119.3 . . ?
C41 C44 H44 119.3 . . ?
C44 C45 C10 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C10 C45 H45 119.5 . . ?
C47 C46 C5 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C5 C46 H46 119.6 . . ?
C46 C47 C8 121.3(4) . . ?
C46 C47 H47 119.3 . . ?
C8 C47 H47 119.3 . . ?
C1 C48 C49 120.1(5) . . ?
C1 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C4 120.2(5) . . ?
C48 C49 H49 119.9 . . ?
C4 C49 H49 119.9 . . ?
C51 C50 C55 119.4(4) . . ?
C51 C50 N1 120.5(4) . . ?
C55 C50 N1 120.0(4) . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.8(6) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 119.2(5) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 121.8(6) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C50 118.6(5) . . ?
C54 C55 H55 120.7 . . ?
C50 C55 H55 120.7 . . ?
C9 C56 C57 120.9(4) . . ?
C9 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 123.1(4) . . ?
C58 C57 H57 118.4 . . ?
C56 C57 H57 118.4 . . ?
C57 C58 C11 117.5(4) . . ?
C57 C58 C59 117.6(4) . . ?
C11 C58 C59 124.6(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C15 120.5(4) . . ?
C61 C60 H60 119.7 . . ?
C15 C60 H60 119.7 . . ?
C60 C61 C18 122.6(4) . . ?
C60 C61 H61 118.7 . . ?
C18 C61 H61 118.7 . . ?
C64 C62 C29 119.9(4) . . ?
C64 C62 C63 118.2(5) . . ?
C29 C62 C63 121.9(5) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C26 C64 C62 122.1(5) . . ?
C26 C64 H64 119.0 . . ?
C62 C64 H64 119.0 . . ?
C28 C65 H65A 109.5 . . ?
C28 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C28 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C41 C70 C12 117.5(3) . . ?
C41 C70 C11 117.6(4) . . ?
C12 C70 C11 125.0(3) . . ?
C18 B1 C20 119.4(4) . . ?
C18 B1 C29 119.9(4) . . ?
C20 B1 C29 120.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C48 C1 C2 C3 0.5(8) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C49 -1.9(7) . . . . ?
C2 C3 C4 N1 -178.8(4) . . . . ?
C5 N1 C4 C3 134.1(4) . . . . ?
C50 N1 C4 C3 -44.2(6) . . . . ?
C5 N1 C4 C49 -42.8(6) . . . . ?
C50 N1 C4 C49 138.9(4) . . . . ?
C50 N1 C5 C46 -47.1(6) . . . . ?
C4 N1 C5 C46 134.7(4) . . . . ?
C50 N1 C5 C6 135.5(4) . . . . ?
C4 N1 C5 C6 -42.8(6) . . . . ?
C46 C5 C6 C7 -0.9(7) . . . . ?
N1 C5 C6 C7 176.6(4) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C6 C7 C8 C47 0.5(6) . . . . ?
C6 C7 C8 C9 177.3(4) . . . . ?
C7 C8 C9 C56 -41.9(6) . . . . ?
C47 C8 C9 C56 134.7(4) . . . . ?
C7 C8 C9 C10 133.5(4) . . . . ?
C47 C8 C9 C10 -49.9(6) . . . . ?
C56 C9 C10 C45 168.9(4) . . . . ?
C8 C9 C10 C45 -6.5(6) . . . . ?
C56 C9 C10 C11 -4.1(6) . . . . ?
C8 C9 C10 C11 -179.5(4) . . . . ?
C9 C10 C11 C58 12.9(5) . . . . ?
C45 C10 C11 C58 -160.3(4) . . . . ?
C9 C10 C11 C70 -172.1(4) . . . . ?
C45 C10 C11 C70 14.7(5) . . . . ?
C40 C12 C13 C36 151.4(4) . . . . ?
C70 C12 C13 C36 -27.4(6) . . . . ?
C40 C12 C13 C19 -24.1(5) . . . . ?
C70 C12 C13 C19 157.1(4) . . . . ?
C34 C14 C15 C60 134.7(4) . . . . ?
C19 C14 C15 C60 -48.9(6) . . . . ?
C34 C14 C15 C16 -44.3(6) . . . . ?
C19 C14 C15 C16 132.2(4) . . . . ?
C60 C15 C16 C17 3.8(6) . . . . ?
C14 C15 C16 C17 -177.2(4) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
C16 C17 C18 C61 -2.5(6) . . . . ?
C16 C17 C18 B1 172.6(4) . . . . ?
C34 C14 C19 C38 167.8(4) . . . . ?
C15 C14 C19 C38 -8.6(6) . . . . ?
C34 C14 C19 C13 -5.4(6) . . . . ?
C15 C14 C19 C13 178.1(3) . . . . ?
C36 C13 C19 C14 12.3(5) . . . . ?
C12 C13 C19 C14 -171.9(4) . . . . ?
C36 C13 C19 C38 -161.2(4) . . . . ?
C12 C13 C19 C38 14.6(5) . . . . ?
C30 C20 C21 C22 0.5(7) . . . . ?
B1 C20 C21 C22 179.0(5) . . . . ?
C30 C20 C21 C32 177.8(5) . . . . ?
B1 C20 C21 C32 -3.8(8) . . . . ?
C20 C21 C22 C23 -1.0(8) . . . . ?
C32 C21 C22 C23 -178.4(6) . . . . ?
C21 C22 C23 C31 0.2(9) . . . . ?
C21 C22 C23 C24 178.4(6) . . . . ?
C64 C26 C27 C28 0.8(7) . . . . ?
C25 C26 C27 C28 -179.1(4) . . . . ?
C26 C27 C28 C29 -1.5(7) . . . . ?
C26 C27 C28 C65 -178.9(4) . . . . ?
C27 C28 C29 C62 1.8(6) . . . . ?
C65 C28 C29 C62 179.0(4) . . . . ?
C27 C28 C29 B1 -176.4(4) . . . . ?
C65 C28 C29 B1 0.7(7) . . . . ?
C21 C20 C30 C31 0.7(7) . . . . ?
B1 C20 C30 C31 -177.8(5) . . . . ?
C21 C20 C30 C33 -179.8(5) . . . . ?
B1 C20 C30 C33 1.7(8) . . . . ?
C22 C23 C31 C30 1.1(9) . . . . ?
C24 C23 C31 C30 -177.0(6) . . . . ?
C20 C30 C31 C23 -1.6(8) . . . . ?
C33 C30 C31 C23 178.9(5) . . . . ?
C19 C14 C34 C35 -2.9(6) . . . . ?
C15 C14 C34 C35 173.6(4) . . . . ?
C14 C34 C35 C36 4.4(6) . . . . ?
C34 C35 C36 C13 2.8(6) . . . . ?
C34 C35 C36 C37 -170.7(4) . . . . ?
C19 C13 C36 C35 -10.9(5) . . . . ?
C12 C13 C36 C35 173.6(4) . . . . ?
C19 C13 C36 C37 162.0(4) . . . . ?
C12 C13 C36 C37 -13.5(6) . . . . ?
C14 C19 C38 C39 -171.2(4) . . . . ?
C13 C19 C38 C39 2.1(6) . . . . ?
C19 C38 C39 C40 -9.5(6) . . . . ?
C70 C12 C40 C43 16.6(6) . . . . ?
C13 C12 C40 C43 -162.3(4) . . . . ?
C70 C12 C40 C39 -163.7(4) . . . . ?
C13 C12 C40 C39 17.4(5) . . . . ?
C38 C39 C40 C43 179.1(4) . . . . ?
C38 C39 C40 C12 -0.6(6) . . . . ?
C70 C41 C42 C43 2.3(6) . . . . ?
C44 C41 C42 C43 -178.4(4) . . . . ?
C41 C42 C43 C40 -10.5(6) . . . . ?
C12 C40 C43 C42 0.8(6) . . . . ?
C39 C40 C43 C42 -178.9(4) . . . . ?
C70 C41 C44 C45 -1.1(6) . . . . ?
C42 C41 C44 C45 179.6(4) . . . . ?
C41 C44 C45 C10 -8.7(6) . . . . ?
C9 C10 C45 C44 -171.6(4) . . . . ?
C11 C10 C45 C44 1.5(6) . . . . ?
C6 C5 C46 C47 0.7(7) . . . . ?
N1 C5 C46 C47 -176.8(4) . . . . ?
C5 C46 C47 C8 0.1(7) . . . . ?
C7 C8 C47 C46 -0.7(6) . . . . ?
C9 C8 C47 C46 -177.4(4) . . . . ?
C2 C1 C48 C49 -1.1(8) . . . . ?
C1 C48 C49 C4 0.2(7) . . . . ?
C3 C4 C49 C48 1.3(7) . . . . ?
N1 C4 C49 C48 178.3(4) . . . . ?
C5 N1 C50 C51 -25.4(6) . . . . ?
C4 N1 C50 C51 152.8(4) . . . . ?
C5 N1 C50 C55 156.7(4) . . . . ?
C4 N1 C50 C55 -25.1(6) . . . . ?
C55 C50 C51 C52 -1.9(7) . . . . ?
N1 C50 C51 C52 -179.8(4) . . . . ?
C50 C51 C52 C53 2.8(8) . . . . ?
C51 C52 C53 C54 -2.1(9) . . . . ?
C52 C53 C54 C55 0.6(9) . . . . ?
C53 C54 C55 C50 0.3(8) . . . . ?
C51 C50 C55 C54 0.4(7) . . . . ?
N1 C50 C55 C54 178.3(4) . . . . ?
C10 C9 C56 C57 -5.0(6) . . . . ?
C8 C9 C56 C57 170.6(4) . . . . ?
C9 C56 C57 C58 5.4(6) . . . . ?
C56 C57 C58 C11 3.5(6) . . . . ?
C56 C57 C58 C59 -170.6(4) . . . . ?
C10 C11 C58 C57 -12.4(5) . . . . ?
C70 C11 C58 C57 172.8(4) . . . . ?
C10 C11 C58 C59 161.3(4) . . . . ?
C70 C11 C58 C59 -13.5(6) . . . . ?
C16 C15 C60 C61 -3.3(6) . . . . ?
C14 C15 C60 C61 177.7(4) . . . . ?
C15 C60 C61 C18 -0.2(6) . . . . ?
C17 C18 C61 C60 3.0(6) . . . . ?
B1 C18 C61 C60 -172.1(4) . . . . ?
C28 C29 C62 C64 -1.5(7) . . . . ?
B1 C29 C62 C64 176.8(4) . . . . ?
C28 C29 C62 C63 177.9(5) . . . . ?
B1 C29 C62 C63 -3.8(7) . . . . ?
C27 C26 C64 C62 -0.5(7) . . . . ?
C25 C26 C64 C62 179.5(5) . . . . ?
C29 C62 C64 C26 0.9(7) . . . . ?
C63 C62 C64 C26 -178.5(5) . . . . ?
C42 C41 C70 C12 15.1(6) . . . . ?
C44 C41 C70 C12 -164.2(4) . . . . ?
C42 C41 C70 C11 -163.5(4) . . . . ?
C44 C41 C70 C11 17.2(6) . . . . ?
C40 C12 C70 C41 -24.1(5) . . . . ?
C13 C12 C70 C41 154.7(4) . . . . ?
C40 C12 C70 C11 154.4(4) . . . . ?
C13 C12 C70 C11 -26.8(6) . . . . ?
C10 C11 C70 C41 -23.8(5) . . . . ?
C58 C11 C70 C41 150.9(4) . . . . ?
C10 C11 C70 C12 157.7(4) . . . . ?
C58 C11 C70 C12 -27.5(6) . . . . ?
C61 C18 B1 C20 -16.9(6) . . . . ?
C17 C18 B1 C20 168.3(4) . . . . ?
C61 C18 B1 C29 160.0(4) . . . . ?
C17 C18 B1 C29 -14.8(6) . . . . ?
C30 C20 B1 C18 121.8(5) . . . . ?
C21 C20 B1 C18 -56.7(6) . . . . ?
C30 C20 B1 C29 -55.1(6) . . . . ?
C21 C20 B1 C29 126.4(5) . . . . ?
C62 C29 B1 C18 124.5(5) . . . . ?
C28 C29 B1 C18 -57.2(6) . . . . ?
C62 C29 B1 C20 -58.6(6) . . . . ?
C28 C29 B1 C20 119.7(5) . . . . ?

_refine_diff_density_max         0.155
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.035




####################################################################### 
# 
# 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_210713_zf_0ma
_audit_block_doi                 10.5517/ccdc.csd.cc28p9pz
_database_code_depnum_ccdc_archive 'CCDC 2105851'
_audit_update_record             
;
2022-03-14 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H54 B Cl2 N'
_chemical_formula_weight         930.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   24.238(2)
_cell_length_b                   11.9329(10)
_cell_length_c                   18.7679(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.152(3)
_cell_angle_gamma                90
_cell_volume                     5158.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    217(2)
_cell_measurement_reflns_used    11882
_cell_measurement_theta_min      2.177
_cell_measurement_theta_max      27.582

_exptl_crystal_description       block
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      217(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61141
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11882
_reflns_number_gt                4723
_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, SADABS and XPREP'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1677P)²] 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         11882
_refine_ls_number_parameters     628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2224
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.3184
_refine_ls_wR_factor_gt          0.2386
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.13043(18) 0.3635(3) 0.3161(2) 0.0507(11) Uani 1 1 d . . . . .
Cl1 Cl 0.15834(9) 0.91802(16) 0.36370(11) 0.1436(7) Uani 1 1 d . . . . .
Cl2 Cl 0.12638(6) 0.83891(13) 0.21116(8) 0.1122(5) Uani 1 1 d . . . . .
N1 N 0.42865(13) 0.3463(2) 0.15874(18) 0.0603(9) Uani 1 1 d . . . . .
C1 C 0.13717(15) 0.2772(3) 0.38253(19) 0.0486(9) Uani 1 1 d . . . . .
C2 C 0.18741(17) 0.2111(3) 0.4114(2) 0.0549(10) Uani 1 1 d . . . . .
C3 C 0.19361(19) 0.1439(3) 0.4737(2) 0.0628(11) Uani 1 1 d . . . . .
H3 H 0.227696 0.101414 0.492902 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1509(2) 0.1376(3) 0.5085(2) 0.0656(11) Uani 1 1 d . . . . .
C5 C 0.10189(19) 0.1988(3) 0.4792(2) 0.0621(11) Uani 1 1 d . . . . .
H5 H 0.072322 0.193977 0.501712 0.075 Uiso 1 1 calc R U . . .
C6 C 0.09356(16) 0.2685(3) 0.4172(2) 0.0556(10) Uani 1 1 d . . . . .
C7 C 0.07974(15) 0.3587(3) 0.2402(2) 0.0490(9) Uani 1 1 d . . . . .
C8 C 0.04356(18) 0.4515(3) 0.2117(3) 0.0632(11) Uani 1 1 d . . . . .
C9 C 0.00145(19) 0.4440(4) 0.1414(3) 0.0769(13) Uani 1 1 d . . . . .
H9 H -0.022130 0.506746 0.123032 0.092 Uiso 1 1 calc R U . . .
C10 C -0.00710(19) 0.3489(5) 0.0977(3) 0.0752(13) Uani 1 1 d . . . . .
C11 C 0.02675(18) 0.2585(4) 0.1266(2) 0.0668(11) Uani 1 1 d . . . . .
H11 H 0.021011 0.191925 0.098431 0.080 Uiso 1 1 calc R U . . .
C12 C 0.06970(16) 0.2608(3) 0.1965(2) 0.0550(10) Uani 1 1 d . . . . .
C13 C 0.17717(15) 0.4585(3) 0.32939(19) 0.0493(9) Uani 1 1 d . . . . .
C14 C 0.18582(15) 0.5208(3) 0.27072(19) 0.0499(9) Uani 1 1 d . . . . .
H14 H 0.162759 0.505438 0.221297 0.060 Uiso 1 1 calc R U . . .
C15 C 0.22696(15) 0.6040(3) 0.2830(2) 0.0490(9) Uani 1 1 d . . . . .
H15 H 0.232215 0.642148 0.241802 0.059 Uiso 1 1 calc R U . . .
C16 C 0.26107(15) 0.6330(3) 0.35522(19) 0.0462(9) Uani 1 1 d . . . . .
C17 C 0.25299(16) 0.5728(3) 0.4141(2) 0.0547(10) Uani 1 1 d . . . . .
H17 H 0.275321 0.590203 0.463551 0.066 Uiso 1 1 calc R U . . .
C18 C 0.21226(16) 0.4869(3) 0.4013(2) 0.0553(10) Uani 1 1 d . . . . .
H18 H 0.208262 0.446677 0.442431 0.066 Uiso 1 1 calc R U . . .
C19 C 0.30439(15) 0.7239(3) 0.36863(19) 0.0463(9) Uani 1 1 d . . . . .
C20 C 0.35584(16) 0.7199(3) 0.4293(2) 0.0582(10) Uani 1 1 d . . . . .
H20 H 0.364249 0.655295 0.459413 0.070 Uiso 1 1 calc R U . . .
C21 C 0.39369(17) 0.8067(4) 0.4455(2) 0.0685(12) Uani 1 1 d . . . . .
H21 H 0.427120 0.802631 0.487521 0.082 Uiso 1 1 calc R U . . .
C22 C 0.38339(17) 0.9033(4) 0.3997(2) 0.0639(11) Uani 1 1 d . . . . .
C23 C 0.4187(2) 1.0017(4) 0.4217(3) 0.0829(14) Uani 1 1 d . . . . .
H23 H 0.452502 0.999131 0.463324 0.099 Uiso 1 1 calc R U . . .
C24 C 0.4036(2) 1.0970(4) 0.3829(3) 0.0880(16) Uani 1 1 d . . . . .
H24 H 0.424844 1.162628 0.400840 0.106 Uiso 1 1 calc R U . . .
C25 C 0.3569(2) 1.1016(3) 0.3163(3) 0.0718(13) Uani 1 1 d . . . . .
C26 C 0.3397(3) 1.2060(4) 0.2803(4) 0.0949(18) Uani 1 1 d . . . . .
H26 H 0.361689 1.270491 0.299003 0.114 Uiso 1 1 calc R U . . .
C27 C 0.2920(3) 1.2139(4) 0.2193(4) 0.0964(18) Uani 1 1 d . . . . .
H27 H 0.278173 1.284905 0.200309 0.116 Uiso 1 1 calc R U . . .
C28 C 0.2624(2) 1.1155(3) 0.1833(3) 0.0743(13) Uani 1 1 d . . . . .
C29 C 0.2131(3) 1.1233(4) 0.1185(3) 0.0852(16) Uani 1 1 d . . . . .
H29 H 0.197907 1.194428 0.101584 0.102 Uiso 1 1 calc R U . . .
C30 C 0.1880(2) 1.0339(4) 0.0813(3) 0.0770(14) Uani 1 1 d . . . . .
H30 H 0.152403 1.040629 0.042843 0.092 Uiso 1 1 calc R U . . .
C31 C 0.21472(18) 0.9270(3) 0.0993(2) 0.0594(10) Uani 1 1 d . . . . .
C32 C 0.19584(17) 0.8349(4) 0.0517(2) 0.0672(12) Uani 1 1 d . . . . .
H32 H 0.161260 0.841221 0.011441 0.081 Uiso 1 1 calc R U . . .
C33 C 0.22597(17) 0.7361(3) 0.0616(2) 0.0597(10) Uani 1 1 d . . . . .
H33 H 0.211828 0.675405 0.029100 0.072 Uiso 1 1 calc R U . . .
C34 C 0.27818(15) 0.7262(3) 0.1207(2) 0.0479(9) Uani 1 1 d . . . . .
C35 C 0.29570(16) 0.8147(3) 0.1694(2) 0.0505(9) Uani 1 1 d . . . . .
H35 H 0.330444 0.807544 0.209283 0.061 Uiso 1 1 calc R U . . .
C36 C 0.26435(16) 0.9157(3) 0.1628(2) 0.0507(9) Uani 1 1 d . . . . .
C37 C 0.28419(18) 1.0097(3) 0.2124(2) 0.0591(11) Uani 1 1 d . . . . .
C38 C 0.32605(17) 1.0039(3) 0.2868(2) 0.0580(10) Uani 1 1 d . . . . .
C39 C 0.33481(15) 0.9058(3) 0.3341(2) 0.0515(9) Uani 1 1 d . . . . .
C40 C 0.29530(15) 0.8170(3) 0.32321(19) 0.0465(9) Uani 1 1 d . . . . .
H40 H 0.260753 0.821227 0.282778 0.056 Uiso 1 1 calc R U . . .
C41 C 0.31499(15) 0.6238(3) 0.1299(2) 0.0488(9) Uani 1 1 d . . . . .
C42 C 0.32218(16) 0.5679(3) 0.0695(2) 0.0561(10) Uani 1 1 d . . . . .
H42 H 0.301721 0.592752 0.020885 0.067 Uiso 1 1 calc R U . . .
C43 C 0.35857(16) 0.4762(3) 0.0777(2) 0.0570(10) Uani 1 1 d . . . . .
H43 H 0.362471 0.440194 0.035003 0.068 Uiso 1 1 calc R U . . .
C44 C 0.38887(16) 0.4375(3) 0.1475(2) 0.0523(9) Uani 1 1 d . . . . .
C45 C 0.38186(16) 0.4921(3) 0.2099(2) 0.0549(10) Uani 1 1 d . . . . .
H45 H 0.401760 0.466501 0.258511 0.066 Uiso 1 1 calc R U . . .
C46 C 0.34558(16) 0.5840(3) 0.2000(2) 0.0535(9) Uani 1 1 d . . . . .
H46 H 0.341630 0.620585 0.242489 0.064 Uiso 1 1 calc R U . . .
C47 C 0.47746(16) 0.3441(3) 0.2244(2) 0.0537(10) Uani 1 1 d . . . . .
C48 C 0.51387(19) 0.4340(4) 0.2444(3) 0.0748(12) Uani 1 1 d . . . . .
H48 H 0.507661 0.497929 0.213608 0.090 Uiso 1 1 calc R U . . .
C49 C 0.5609(2) 0.4305(4) 0.3116(3) 0.0856(14) Uani 1 1 d . . . . .
H49 H 0.585617 0.492702 0.326683 0.103 Uiso 1 1 calc R U . . .
C50 C 0.5700(2) 0.3357(5) 0.3543(3) 0.0792(13) Uani 1 1 d . . . . .
H50 H 0.601157 0.332799 0.399186 0.095 Uiso 1 1 calc R U . . .
C51 C 0.5347(2) 0.2453(4) 0.3327(3) 0.0815(13) Uani 1 1 d . . . . .
H51 H 0.542166 0.179534 0.361652 0.098 Uiso 1 1 calc R U . . .
C52 C 0.48818(19) 0.2500(3) 0.2689(3) 0.0684(11) Uani 1 1 d . . . . .
H52 H 0.463182 0.187976 0.255146 0.082 Uiso 1 1 calc R U . . .
C53 C 0.42301(18) 0.2639(3) 0.1031(2) 0.0589(10) Uani 1 1 d . . . . .
C54 C 0.3698(2) 0.2171(4) 0.0658(3) 0.0798(13) Uani 1 1 d . . . . .
H54 H 0.336463 0.239984 0.077275 0.096 Uiso 1 1 calc R U . . .
C55 C 0.3658(3) 0.1366(4) 0.0115(3) 0.1060(19) Uani 1 1 d . . . . .
H55 H 0.329405 0.105434 -0.014283 0.127 Uiso 1 1 calc R U . . .
C56 C 0.4140(3) 0.1018(4) -0.0050(3) 0.1053(19) Uani 1 1 d . . . . .
H56 H 0.410819 0.047814 -0.042560 0.126 Uiso 1 1 calc R U . . .
C57 C 0.4658(3) 0.1452(4) 0.0326(3) 0.0979(16) Uani 1 1 d . . . . .
H57 H 0.499156 0.119444 0.022217 0.118 Uiso 1 1 calc R U . . .
C58 C 0.4712(2) 0.2273(3) 0.0865(3) 0.0747(12) Uani 1 1 d . . . . .
H58 H 0.507851 0.257902 0.111601 0.090 Uiso 1 1 calc R U . . .
C59 C 0.1240(4) 0.8204(5) 0.3094(6) 0.213(5) Uani 1 1 d . . . . .
H59A H 0.083513 0.820033 0.308985 0.255 Uiso 1 1 calc R U . . .
H59B H 0.141241 0.747935 0.328828 0.255 Uiso 1 1 calc R U . . .
C60 C 0.23511(17) 0.2081(4) 0.3760(3) 0.0762(13) Uani 1 1 d . . . . .
H60A H 0.272444 0.212050 0.414839 0.114 Uiso 1 1 calc R U . . .
H60B H 0.231046 0.271382 0.342333 0.114 Uiso 1 1 calc R U . . .
H60C H 0.232647 0.138917 0.348072 0.114 Uiso 1 1 calc R U . . .
C61 C 0.1605(2) 0.0661(4) 0.5791(2) 0.0921(16) Uani 1 1 d . . . . .
H61A H 0.156071 -0.012495 0.565281 0.138 Uiso 1 1 calc R U . . .
H61B H 0.132101 0.086428 0.603616 0.138 Uiso 1 1 calc R U . . .
H61C H 0.199255 0.079119 0.613018 0.138 Uiso 1 1 calc R U . . .
C62 C 0.03846(19) 0.3358(4) 0.3905(3) 0.0891(15) Uani 1 1 d . . . . .
H62A H 0.011638 0.310757 0.416250 0.134 Uiso 1 1 calc R U . . .
H62B H 0.020967 0.325520 0.336913 0.134 Uiso 1 1 calc R U . . .
H62C H 0.047228 0.414510 0.401175 0.134 Uiso 1 1 calc R U . . .
C63 C 0.0466(2) 0.5585(4) 0.2557(3) 0.0937(16) Uani 1 1 d . . . . .
H63A H 0.012687 0.564060 0.272475 0.140 Uiso 1 1 calc R U . . .
H63B H 0.047697 0.622195 0.224022 0.140 Uiso 1 1 calc R U . . .
H63C H 0.081384 0.558058 0.298824 0.140 Uiso 1 1 calc R U . . .
C64 C -0.0527(2) 0.3442(5) 0.0204(3) 0.1131(19) Uani 1 1 d . . . . .
H64A H -0.052143 0.270635 -0.001421 0.170 Uiso 1 1 calc R U . . .
H64B H -0.044154 0.400742 -0.011770 0.170 Uiso 1 1 calc R U . . .
H64C H -0.090827 0.358075 0.025190 0.170 Uiso 1 1 calc R U . . .
C65 C 0.1048(2) 0.1565(3) 0.2211(2) 0.0772(13) Uani 1 1 d . . . . .
H65A H 0.145346 0.172275 0.227689 0.116 Uiso 1 1 calc R U . . .
H65B H 0.091115 0.098683 0.183403 0.116 Uiso 1 1 calc R U . . .
H65C H 0.100696 0.130909 0.268284 0.116 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
B1 C7 1.566(6) . ?
B1 C13 1.566(5) . ?
B1 C1 1.586(5) . ?
Cl1 C59 1.599(7) . ?
Cl2 C59 1.875(9) . ?
N1 C53 1.409(5) . ?
N1 C47 1.418(5) . ?
N1 C44 1.425(4) . ?
C1 C6 1.407(5) . ?
C1 C2 1.409(5) . ?
C2 C3 1.388(5) . ?
C2 C60 1.502(5) . ?
C3 C4 1.387(6) . ?
C4 C5 1.357(6) . ?
C4 C61 1.531(5) . ?
C5 C6 1.394(5) . ?
C6 C62 1.504(6) . ?
C7 C12 1.405(5) . ?
C7 C8 1.410(5) . ?
C8 C9 1.397(6) . ?
C8 C63 1.511(6) . ?
C9 C10 1.376(6) . ?
C10 C11 1.362(6) . ?
C10 C64 1.528(6) . ?
C11 C12 1.398(5) . ?
C12 C65 1.498(5) . ?
C13 C18 1.394(5) . ?
C13 C14 1.398(5) . ?
C14 C15 1.374(5) . ?
C15 C16 1.393(5) . ?
C16 C17 1.382(5) . ?
C16 C19 1.475(5) . ?
C17 C18 1.391(5) . ?
C19 C40 1.376(5) . ?
C19 C20 1.403(5) . ?
C20 C21 1.354(5) . ?
C21 C22 1.412(6) . ?
C22 C39 1.415(5) . ?
C22 C23 1.436(6) . ?
C23 C24 1.339(7) . ?
C24 C25 1.403(7) . ?
C25 C38 1.402(5) . ?
C25 C26 1.416(7) . ?
C26 C27 1.353(7) . ?
C27 C28 1.431(7) . ?
C28 C37 1.411(5) . ?
C28 C29 1.418(7) . ?
C29 C30 1.316(6) . ?
C30 C31 1.423(5) . ?
C31 C32 1.400(6) . ?
C31 C36 1.411(5) . ?
C32 C33 1.369(5) . ?
C33 C34 1.404(5) . ?
C34 C35 1.375(5) . ?
C34 C41 1.491(5) . ?
C35 C36 1.409(5) . ?
C36 C37 1.441(5) . ?
C37 C38 1.450(6) . ?
C38 C39 1.444(5) . ?
C39 C40 1.400(5) . ?
C41 C42 1.373(5) . ?
C41 C46 1.378(5) . ?
C42 C43 1.384(5) . ?
C43 C44 1.366(5) . ?
C44 C45 1.397(5) . ?
C45 C46 1.381(5) . ?
C47 C48 1.366(5) . ?
C47 C52 1.374(5) . ?
C48 C49 1.413(6) . ?
C49 C50 1.365(6) . ?
C50 C51 1.359(6) . ?
C51 C52 1.366(6) . ?
C53 C58 1.371(5) . ?
C53 C54 1.378(6) . ?
C54 C55 1.382(6) . ?
C55 C56 1.363(8) . ?
C56 C57 1.339(7) . ?
C57 C58 1.385(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 B1 C13 119.7(3) . . ?
C7 B1 C1 123.4(3) . . ?
C13 B1 C1 116.9(3) . . ?
C53 N1 C47 119.5(3) . . ?
C53 N1 C44 121.2(3) . . ?
C47 N1 C44 119.1(3) . . ?
C6 C1 C2 117.7(3) . . ?
C6 C1 B1 120.2(3) . . ?
C2 C1 B1 122.1(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C60 117.5(4) . . ?
C1 C2 C60 122.4(3) . . ?
C4 C3 C2 121.8(4) . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 C61 121.8(4) . . ?
C3 C4 C61 120.2(4) . . ?
C4 C5 C6 122.7(4) . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 C62 118.6(4) . . ?
C1 C6 C62 121.6(3) . . ?
C12 C7 C8 117.2(3) . . ?
C12 C7 B1 120.4(3) . . ?
C8 C7 B1 122.4(3) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 C63 117.9(4) . . ?
C7 C8 C63 122.5(4) . . ?
C10 C9 C8 123.0(4) . . ?
C11 C10 C9 117.1(4) . . ?
C11 C10 C64 121.1(5) . . ?
C9 C10 C64 121.8(5) . . ?
C10 C11 C12 122.5(4) . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 C65 117.3(4) . . ?
C7 C12 C65 122.2(4) . . ?
C18 C13 C14 115.9(3) . . ?
C18 C13 B1 121.5(3) . . ?
C14 C13 B1 122.6(3) . . ?
C15 C14 C13 122.1(3) . . ?
C14 C15 C16 121.5(3) . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C19 121.1(3) . . ?
C15 C16 C19 121.6(3) . . ?
C16 C17 C18 120.9(3) . . ?
C17 C18 C13 122.2(3) . . ?
C40 C19 C20 117.4(3) . . ?
C40 C19 C16 121.3(3) . . ?
C20 C19 C16 121.3(3) . . ?
C21 C20 C19 121.7(4) . . ?
C20 C21 C22 120.6(4) . . ?
C21 C22 C39 119.2(4) . . ?
C21 C22 C23 121.1(4) . . ?
C39 C22 C23 119.5(4) . . ?
C24 C23 C22 120.1(5) . . ?
C23 C24 C25 121.7(4) . . ?
C38 C25 C24 120.1(4) . . ?
C38 C25 C26 120.1(5) . . ?
C24 C25 C26 119.7(5) . . ?
C27 C26 C25 120.8(5) . . ?
C26 C27 C28 120.9(5) . . ?
C37 C28 C29 120.3(4) . . ?
C37 C28 C27 118.6(5) . . ?
C29 C28 C27 121.1(5) . . ?
C30 C29 C28 121.9(4) . . ?
C29 C30 C31 120.0(5) . . ?
C32 C31 C36 119.2(3) . . ?
C32 C31 C30 121.2(4) . . ?
C36 C31 C30 119.4(4) . . ?
C33 C32 C31 122.3(4) . . ?
C32 C33 C34 119.4(4) . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 C41 120.2(3) . . ?
C33 C34 C41 121.3(3) . . ?
C34 C35 C36 123.5(3) . . ?
C35 C36 C31 116.8(4) . . ?
C35 C36 C37 123.1(4) . . ?
C31 C36 C37 119.8(3) . . ?
C28 C37 C36 115.9(4) . . ?
C28 C37 C38 118.7(4) . . ?
C36 C37 C38 125.3(3) . . ?
C25 C38 C39 118.3(4) . . ?
C25 C38 C37 117.9(4) . . ?
C39 C38 C37 123.7(3) . . ?
C40 C39 C22 117.2(3) . . ?
C40 C39 C38 124.1(4) . . ?
C22 C39 C38 118.4(3) . . ?
C19 C40 C39 123.4(3) . . ?
C42 C41 C46 116.9(3) . . ?
C42 C41 C34 121.9(3) . . ?
C46 C41 C34 121.2(3) . . ?
C41 C42 C43 122.2(4) . . ?
C44 C43 C42 120.6(3) . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 N1 122.5(3) . . ?
C45 C44 N1 119.0(3) . . ?
C46 C45 C44 119.7(3) . . ?
C41 C46 C45 122.2(3) . . ?
C48 C47 C52 119.5(4) . . ?
C48 C47 N1 121.1(4) . . ?
C52 C47 N1 119.4(4) . . ?
C47 C48 C49 119.6(4) . . ?
C50 C49 C48 119.1(4) . . ?
C51 C50 C49 120.7(4) . . ?
C50 C51 C52 120.1(4) . . ?
C51 C52 C47 120.9(4) . . ?
C58 C53 C54 118.9(4) . . ?
C58 C53 N1 119.9(4) . . ?
C54 C53 N1 121.2(4) . . ?
C53 C54 C55 119.8(5) . . ?
C56 C55 C54 120.7(5) . . ?
C57 C56 C55 119.5(5) . . ?
C56 C57 C58 121.2(5) . . ?
C53 C58 C57 119.9(4) . . ?
Cl1 C59 Cl2 111.8(3) . . ?

_refine_diff_density_max         0.883
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.113



