#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:00:29 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/59/7125958.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7125958
loop_
_publ_author_name
'Frogley, Benjamin J.'
'Hill, Anthony F.'
'Seitz, Antonia'
_publ_section_title
;
 Bi- and poly(carbyne) functionalised polycyclic aromatics.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3265
_journal_page_last               3268
_journal_paper_doi               10.1039/d0cc00786b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C88 H94 B4 N24 O8 W4, 3(C6 H12)'
_chemical_formula_sum            'C106 H130 B4 N24 O8 W4'
_chemical_formula_weight         2646.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-05 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.840(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8078(8)
_cell_length_b                   25.2600(6)
_cell_length_c                   25.4589(9)
_cell_measurement_reflns_used    14993
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      70.5760
_cell_measurement_theta_min      4.0950
_cell_volume                     13894.1(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36913
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.745
_diffrn_reflns_theta_min         3.827
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         13503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0697P)²+114.1818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10602
_reflns_number_total             13503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00786b2.cif
_cod_data_source_block           Compound_11
_cod_depositor_comments
'Adding full bibliography for 7125951--7125959.cif.'
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7125958
_shelx_shelxl_version_number     2018/3
_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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
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
W2 W 0.16835(2) 0.34751(2) 0.59624(2) 0.04114(10) Uani 1 1 d . . .
W1 W 0.60211(2) 0.34496(2) 0.73757(2) 0.04550(10) Uani 1 1 d . . .
O3 O 0.0730(2) 0.4352(2) 0.5266(3) 0.0678(14) Uani 1 1 d . . .
N11 N 0.1712(2) 0.3098(2) 0.5193(2) 0.0478(12) Uani 1 1 d . . .
N9 N 0.2294(2) 0.27998(19) 0.6419(2) 0.0457(12) Uani 1 1 d . . .
N7 N 0.0911(2) 0.2866(2) 0.5774(2) 0.0472(12) Uani 1 1 d . . .
N3 N 0.5423(2) 0.2912(2) 0.7609(2) 0.0460(12) Uani 1 1 d . . .
N1 N 0.6715(2) 0.2763(2) 0.7785(2) 0.0507(13) Uani 1 1 d . . .
O4 O 0.1523(3) 0.3889(2) 0.7056(2) 0.0722(15) Uani 1 1 d . . .
N12 N 0.1641(2) 0.2558(2) 0.5115(2) 0.0507(13) Uani 1 1 d . . .
N5 N 0.5748(2) 0.2915(3) 0.6618(2) 0.0538(14) Uani 1 1 d . . .
C10 C 0.3530(3) 0.500000 0.6415(3) 0.0371(17) Uani 1 2 d S T P
N2 N 0.6503(3) 0.2254(2) 0.7695(2) 0.0536(14) Uani 1 1 d . . .
N6 N 0.5719(3) 0.2379(3) 0.6672(3) 0.0558(14) Uani 1 1 d . . .
C5 C 0.5490(4) 0.500000 0.7077(4) 0.046(2) Uani 1 2 d S T P
H5 H 0.592065 0.500000 0.723391 0.055 Uiso 1 2 calc R U P
N4 N 0.5388(3) 0.2378(2) 0.7486(2) 0.0523(13) Uani 1 1 d . . .
N10 N 0.2197(2) 0.2305(2) 0.6172(3) 0.0509(13) Uani 1 1 d . . .
N8 N 0.1040(2) 0.2344(2) 0.5703(2) 0.0501(13) Uani 1 1 d . . .
C11 C 0.4192(4) 0.500000 0.6619(3) 0.0387(17) Uani 1 2 d S T P
O2 O 0.6907(3) 0.4161(3) 0.7051(3) 0.0861(19) Uani 1 1 d . . .
O1 O 0.6539(3) 0.4126(2) 0.8514(3) 0.0826(17) Uani 1 1 d . . .
C13 C 0.2251(4) 0.500000 0.6081(4) 0.0435(19) Uani 1 2 d S T P
H13 H 0.182517 0.500001 0.596924 0.052 Uiso 1 2 calc R U P
C9 C 0.3208(3) 0.4509(2) 0.6326(2) 0.0405(12) Uani 1 1 d . . .
C16 C 0.1579(3) 0.3740(3) 0.6665(3) 0.0493(15) Uani 1 1 d . . .
C33 C 0.0359(3) 0.2864(3) 0.5800(3) 0.0488(15) Uani 1 1 d . . .
C7 C 0.4173(3) 0.4031(2) 0.6603(3) 0.0431(13) Uani 1 1 d . . .
H7 H 0.438040 0.370996 0.665776 0.052 Uiso 1 1 calc R U .
C12 C 0.2555(3) 0.4513(2) 0.6162(3) 0.0405(12) Uani 1 1 d . . .
C22 C 0.4922(3) 0.3534(3) 0.8036(3) 0.0496(15) Uani 1 1 d . . .
H22A H 0.477954 0.377390 0.771382 0.074 Uiso 1 1 calc R U .
H22B H 0.530529 0.366099 0.832968 0.074 Uiso 1 1 calc R U .
H22C H 0.461850 0.351068 0.819119 0.074 Uiso 1 1 calc R U .
C4 C 0.5175(3) 0.4518(3) 0.6962(3) 0.0443(14) Uani 1 1 d . . .
C6 C 0.4518(3) 0.4511(2) 0.6727(3) 0.0415(13) Uani 1 1 d . . .
C8 C 0.3546(3) 0.4034(3) 0.6407(3) 0.0444(13) Uani 1 1 d . . .
H8 H 0.333479 0.371352 0.632385 0.053 Uiso 1 1 calc R U .
C34 C 0.0148(3) 0.2345(3) 0.5760(3) 0.0572(17) Uani 1 1 d . . .
H34 H -0.021990 0.223324 0.576957 0.069 Uiso 1 1 calc R U .
C23 C 0.5018(3) 0.3005(3) 0.7841(3) 0.0487(15) Uani 1 1 d . . .
C43 C 0.2788(3) 0.2761(3) 0.6934(3) 0.0488(14) Uani 1 1 d . . .
C15 C 0.1059(3) 0.4023(3) 0.5503(3) 0.0525(16) Uani 1 1 d . . .
C42 C 0.3039(3) 0.3217(3) 0.7332(3) 0.0606(18) Uani 1 1 d . . .
H42A H 0.285003 0.322838 0.759940 0.091 Uiso 1 1 calc R U .
H42B H 0.294948 0.353934 0.711230 0.091 Uiso 1 1 calc R U .
H42C H 0.347835 0.317826 0.754229 0.091 Uiso 1 1 calc R U .
C1 C 0.5508(3) 0.4024(3) 0.7101(3) 0.0505(15) Uani 1 1 d . . .
C14 C 0.2221(3) 0.4028(3) 0.6088(3) 0.0485(15) Uani 1 1 d . . .
C44 C 0.3002(3) 0.2243(3) 0.7009(3) 0.0562(17) Uani 1 1 d . . .
H44 H 0.333869 0.210978 0.732618 0.067 Uiso 1 1 calc R U .
C38 C 0.1704(3) 0.3301(3) 0.4698(3) 0.0598(18) Uani 1 1 d . . .
C19 C 0.7478(4) 0.2213(3) 0.8278(3) 0.063(2) Uani 1 1 d . . .
H19 H 0.786894 0.208651 0.851715 0.076 Uiso 1 1 calc R U .
C35 C 0.0587(3) 0.2031(3) 0.5704(3) 0.0577(17) Uani 1 1 d . . .
C32 C 0.0056(3) 0.3356(3) 0.5864(3) 0.0605(18) Uani 1 1 d . . .
H32A H 0.032928 0.354041 0.620550 0.091 Uiso 1 1 calc R U .
H32B H -0.032023 0.326915 0.589636 0.091 Uiso 1 1 calc R U .
H32C H -0.003561 0.357697 0.553115 0.091 Uiso 1 1 calc R U .
C3 C 0.6601(3) 0.3877(3) 0.7165(3) 0.0596(18) Uani 1 1 d . . .
C45 C 0.2621(3) 0.1964(3) 0.6524(3) 0.0557(17) Uani 1 1 d . . .
C24 C 0.4720(3) 0.2535(3) 0.7858(3) 0.0560(17) Uani 1 1 d . . .
H24 H 0.441444 0.249264 0.799267 0.067 Uiso 1 1 calc R U .
C28 C 0.5649(3) 0.3004(4) 0.6065(3) 0.063(2) Uani 1 1 d . . .
C30 C 0.5607(3) 0.2141(3) 0.6159(3) 0.0618(19) Uani 1 1 d . . .
C18 C 0.7317(3) 0.2744(3) 0.8137(3) 0.0588(18) Uani 1 1 d . . .
C39 C 0.1631(4) 0.2898(4) 0.4315(4) 0.069(2) Uani 1 1 d . . .
H39 H 0.161242 0.293132 0.394454 0.082 Uiso 1 1 calc R U .
C40 C 0.1590(3) 0.2429(3) 0.4584(3) 0.0613(19) Uani 1 1 d . . .
C20 C 0.6961(4) 0.1917(3) 0.8002(3) 0.0608(19) Uani 1 1 d . . .
C17 C 0.7710(3) 0.3220(4) 0.8324(4) 0.072(2) Uani 1 1 d . . .
H17A H 0.772851 0.338800 0.799319 0.108 Uiso 1 1 calc R U .
H17B H 0.811945 0.312109 0.859282 0.108 Uiso 1 1 calc R U .
H17C H 0.753749 0.346243 0.850758 0.108 Uiso 1 1 calc R U .
C25 C 0.4965(3) 0.2145(3) 0.7637(3) 0.0568(17) Uani 1 1 d . . .
C2 C 0.6353(3) 0.3860(3) 0.8108(3) 0.0612(19) Uani 1 1 d . . .
C29 C 0.5568(3) 0.2531(4) 0.5775(3) 0.072(2) Uani 1 1 d . . .
H29 H 0.550029 0.248539 0.539088 0.086 Uiso 1 1 calc R U .
C46 C 0.2638(4) 0.1393(3) 0.6387(5) 0.078(3) Uani 1 1 d . . .
H46A H 0.224304 0.123532 0.630623 0.118 Uiso 1 1 calc R U .
H46B H 0.295278 0.121811 0.671195 0.118 Uiso 1 1 calc R U .
H46C H 0.272771 0.135819 0.605488 0.118 Uiso 1 1 calc R U .
C21 C 0.6868(4) 0.1330(3) 0.8020(4) 0.077(2) Uani 1 1 d . . .
H21A H 0.675249 0.118365 0.764043 0.115 Uiso 1 1 calc R U .
H21B H 0.654621 0.126280 0.814450 0.115 Uiso 1 1 calc R U .
H21C H 0.724593 0.116908 0.828550 0.115 Uiso 1 1 calc R U .
C26 C 0.4818(5) 0.1564(3) 0.7558(4) 0.075(2) Uani 1 1 d . . .
H26A H 0.476060 0.145786 0.717680 0.113 Uiso 1 1 calc R U .
H26B H 0.444663 0.149580 0.760732 0.113 Uiso 1 1 calc R U .
H26C H 0.515435 0.136647 0.784069 0.113 Uiso 1 1 calc R U .
C41 C 0.1513(4) 0.1873(4) 0.4362(4) 0.083(3) Uani 1 1 d . . .
H41A H 0.185559 0.166194 0.461499 0.124 Uiso 1 1 calc R U .
H41B H 0.150096 0.187147 0.398032 0.124 Uiso 1 1 calc R U .
H41C H 0.113444 0.172846 0.434849 0.124 Uiso 1 1 calc R U .
C27 C 0.5625(4) 0.3547(4) 0.5832(4) 0.086(3) Uani 1 1 d . . .
H27A H 0.536053 0.376521 0.593961 0.129 Uiso 1 1 calc R U .
H27B H 0.546606 0.353190 0.541754 0.129 Uiso 1 1 calc R U .
H27C H 0.603465 0.369514 0.598747 0.129 Uiso 1 1 calc R U .
C68 C 0.3934(4) 0.2649(3) 0.6066(4) 0.074(2) Uani 1 1 d . . .
H68A H 0.432175 0.270509 0.640266 0.089 Uiso 1 1 calc R U .
H68B H 0.360276 0.278119 0.615642 0.089 Uiso 1 1 calc R U .
C60 C 0.2871(8) 0.500000 0.4413(9) 0.117(6) Uani 1 2 d S T P
H60A H 0.253130 0.500000 0.403055 0.141 Uiso 1 2 calc R U P
H60B H 0.269856 0.500001 0.469735 0.141 Uiso 1 2 calc R U P
C64 C 0.3364(4) 0.2854(5) 0.5023(4) 0.085(3) Uani 1 1 d . . .
H64A H 0.301269 0.299970 0.507323 0.102 Uiso 1 1 calc R U .
H64B H 0.339236 0.303408 0.469885 0.102 Uiso 1 1 calc R U .
C36 C 0.0616(5) 0.1445(3) 0.5666(5) 0.085(3) Uani 1 1 d . . .
H36A H 0.098217 0.131637 0.598216 0.127 Uiso 1 1 calc R U .
H36B H 0.062874 0.134879 0.530649 0.127 Uiso 1 1 calc R U .
H36C H 0.025731 0.129080 0.568641 0.127 Uiso 1 1 calc R U .
C69 C 0.3944(4) 0.2959(4) 0.5560(4) 0.075(2) Uani 1 1 d . . .
H69A H 0.397533 0.333385 0.564882 0.089 Uiso 1 1 calc R U .
H69B H 0.430216 0.285639 0.549557 0.089 Uiso 1 1 calc R U .
B1 B 0.5833(4) 0.2131(4) 0.7268(4) 0.0576(19) Uani 1 1 d . . .
C37 C 0.1776(5) 0.3872(4) 0.4625(4) 0.084(3) Uani 1 1 d . . .
H37A H 0.143094 0.405998 0.463622 0.126 Uiso 1 1 calc R U .
H37B H 0.179209 0.393242 0.425923 0.126 Uiso 1 1 calc R U .
H37C H 0.215244 0.399520 0.493162 0.126 Uiso 1 1 calc R U .
C31 C 0.5551(4) 0.1551(4) 0.6082(4) 0.084(3) Uani 1 1 d . . .
H31A H 0.588970 0.138334 0.639321 0.126 Uiso 1 1 calc R U .
H31B H 0.556026 0.145808 0.572019 0.126 Uiso 1 1 calc R U .
H31C H 0.516736 0.143579 0.608305 0.126 Uiso 1 1 calc R U .
B2 B 0.1624(4) 0.2204(3) 0.5601(4) 0.0532(18) Uani 1 1 d . . .
C67 C 0.3844(4) 0.2064(4) 0.5943(5) 0.088(3) Uani 1 1 d . . .
H67A H 0.381169 0.188406 0.626632 0.106 Uiso 1 1 calc R U .
H67B H 0.419665 0.191951 0.589487 0.106 Uiso 1 1 calc R U .
C65 C 0.3254(5) 0.2277(5) 0.4885(4) 0.095(3) Uani 1 1 d . . .
H65A H 0.357710 0.213956 0.478568 0.114 Uiso 1 1 calc R U .
H65B H 0.286097 0.223118 0.455286 0.114 Uiso 1 1 calc R U .
C66 C 0.3248(5) 0.1972(5) 0.5387(5) 0.095(3) Uani 1 1 d . . .
H66A H 0.320727 0.159733 0.529416 0.114 Uiso 1 1 calc R U .
H66B H 0.289245 0.207817 0.545467 0.114 Uiso 1 1 calc R U .
C57 C 0.4211(8) 0.500000 0.5117(8) 0.112(5) Uani 1 2 d S T P
H57A H 0.455508 0.500000 0.549694 0.134 Uiso 1 2 calc R U P
H57B H 0.437692 0.499999 0.482775 0.134 Uiso 1 2 calc R U P
C59 C 0.3264(6) 0.4515(5) 0.4489(6) 0.110(4) Uani 1 1 d . . .
H59A H 0.302187 0.420207 0.447395 0.133 Uiso 1 1 calc R U .
H59B H 0.338995 0.449402 0.417314 0.133 Uiso 1 1 calc R U .
C58 C 0.3823(6) 0.4525(4) 0.5047(5) 0.109(4) Uani 1 1 d . . .
H58A H 0.369479 0.451310 0.536212 0.131 Uiso 1 1 calc R U .
H58B H 0.406868 0.421181 0.507442 0.131 Uiso 1 1 calc R U .
H2 H 0.157(3) 0.181(3) 0.545(3) 0.046(17) Uiso 1 1 d . . .
H1 H 0.573(4) 0.170(3) 0.722(3) 0.06(2) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C14 W2 C15 82.4(3) . .
C14 W2 C16 86.0(3) . .
C15 W2 C16 87.2(3) . .
C14 W2 N11 101.8(3) . .
C15 W2 N11 94.2(3) . .
C16 W2 N11 172.2(2) . .
C14 W2 N9 103.8(2) . .
C15 W2 N9 173.5(2) . .
C16 W2 N9 95.0(2) . .
N11 W2 N9 82.9(2) . .
C14 W2 N7 172.4(2) . .
C15 W2 N7 90.5(2) . .
C16 W2 N7 91.2(2) . .
N11 W2 N7 81.1(2) . .
N9 W2 N7 83.39(19) . .
C1 W1 C2 83.4(3) . .
C1 W1 C3 84.0(3) . .
C2 W1 C3 85.6(3) . .
C1 W1 N5 104.1(3) . .
C2 W1 N5 172.4(3) . .
C3 W1 N5 94.5(3) . .
C1 W1 N3 100.8(2) . .
C2 W1 N3 96.6(3) . .
C3 W1 N3 175.0(3) . .
N5 W1 N3 82.8(2) . .
C1 W1 N1 175.6(3) . .
C2 W1 N1 92.3(3) . .
C3 W1 N1 94.7(3) . .
N5 W1 N1 80.1(2) . .
N3 W1 N1 80.7(2) . .
C38 N11 N12 106.7(6) . .
C38 N11 W2 132.1(5) . .
N12 N11 W2 120.5(4) . .
C43 N9 N10 106.8(5) . .
C43 N9 W2 132.5(4) . .
N10 N9 W2 120.7(4) . .
C33 N7 N8 106.2(5) . .
C33 N7 W2 135.2(5) . .
N8 N7 W2 117.7(4) . .
C23 N3 N4 106.5(5) . .
C23 N3 W1 131.9(5) . .
N4 N3 W1 121.5(4) . .
C18 N1 N2 107.2(6) . .
C18 N1 W1 133.7(5) . .
N2 N1 W1 119.0(4) . .
C40 N12 N11 109.8(6) . .
C40 N12 B2 130.2(6) . .
N11 N12 B2 120.1(5) . .
C28 N5 N6 106.2(6) . .
C28 N5 W1 131.9(6) . .
N6 N5 W1 121.6(4) . .
C9 C10 C9 120.9(7) . 6_565
C9 C10 C11 119.5(3) . .
C9 C10 C11 119.5(4) 6_565 .
C20 N2 N1 110.4(6) . .
C20 N2 B1 128.9(7) . .
N1 N2 B1 120.7(5) . .
C30 N6 N5 109.8(6) . .
C30 N6 B1 129.9(7) . .
N5 N6 B1 120.2(6) . .
C4 C5 C4 121.5(8) 6_565 .
C4 C5 H5 119.3 6_565 .
C4 C5 H5 119.3 . .
C25 N4 N3 110.1(6) . .
C25 N4 B1 129.7(6) . .
N3 N4 B1 120.0(6) . .
C45 N10 N9 110.1(6) . .
C45 N10 B2 129.9(6) . .
N9 N10 B2 119.7(5) . .
C35 N8 N7 109.9(6) . .
C35 N8 B2 129.8(6) . .
N7 N8 B2 120.2(5) . .
C6 C11 C6 120.5(7) . 6_565
C6 C11 C10 119.7(4) . .
C6 C11 C10 119.7(4) 6_565 .
C12 C13 C12 123.2(7) 6_565 .
C12 C13 H13 118.4 6_565 .
C12 C13 H13 118.4 . .
C8 C9 C10 118.7(5) . .
C8 C9 C12 122.2(5) . .
C10 C9 C12 119.2(5) . .
O4 C16 W2 179.7(8) . .
N7 C33 C34 109.3(6) . .
N7 C33 C32 122.2(6) . .
C34 C33 C32 128.5(6) . .
C8 C7 C6 121.2(6) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C13 C12 C14 120.5(5) . .
C13 C12 C9 118.8(6) . .
C14 C12 C9 120.7(5) . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C5 C4 C6 119.9(6) . .
C5 C4 C1 120.8(6) . .
C6 C4 C1 119.3(6) . .
C4 C6 C11 119.1(6) . .
C4 C6 C7 122.2(6) . .
C11 C6 C7 118.7(5) . .
C7 C8 C9 121.9(6) . .
C7 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
C35 C34 C33 106.6(6) . .
C35 C34 H34 126.7 . .
C33 C34 H34 126.7 . .
N3 C23 C24 109.5(6) . .
N3 C23 C22 123.1(6) . .
C24 C23 C22 127.3(6) . .
N9 C43 C44 108.8(6) . .
N9 C43 C42 123.0(6) . .
C44 C43 C42 128.2(6) . .
O3 C15 W2 176.0(6) . .
C43 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C43 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C4 C1 W1 171.0(5) . .
C12 C14 W2 170.9(5) . .
C45 C44 C43 107.0(6) . .
C45 C44 H44 126.5 . .
C43 C44 H44 126.5 . .
N11 C38 C39 109.3(7) . .
N11 C38 C37 122.1(7) . .
C39 C38 C37 128.6(8) . .
C20 C19 C18 107.8(6) . .
C20 C19 H19 126.1 . .
C18 C19 H19 126.1 . .
N8 C35 C34 108.0(6) . .
N8 C35 C36 122.0(8) . .
C34 C35 C36 130.0(7) . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C33 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O2 C3 W1 173.8(7) . .
N10 C45 C44 107.2(6) . .
N10 C45 C46 123.5(7) . .
C44 C45 C46 129.2(7) . .
C25 C24 C23 106.6(6) . .
C25 C24 H24 126.7 . .
C23 C24 H24 126.7 . .
N5 C28 C29 109.9(8) . .
N5 C28 C27 122.3(8) . .
C29 C28 C27 127.9(7) . .
N6 C30 C29 107.3(7) . .
N6 C30 C31 122.4(8) . .
C29 C30 C31 130.3(8) . .
N1 C18 C19 108.0(7) . .
N1 C18 C17 122.9(7) . .
C19 C18 C17 129.1(7) . .
C38 C39 C40 107.2(7) . .
C38 C39 H39 126.4 . .
C40 C39 H39 126.4 . .
N12 C40 C39 107.0(7) . .
N12 C40 C41 123.5(8) . .
C39 C40 C41 129.4(8) . .
N2 C20 C19 106.7(7) . .
N2 C20 C21 123.4(8) . .
C19 C20 C21 129.9(7) . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N4 C25 C24 107.3(7) . .
N4 C25 C26 123.2(7) . .
C24 C25 C26 129.5(7) . .
O1 C2 W1 175.8(7) . .
C30 C29 C28 106.9(7) . .
C30 C29 H29 126.5 . .
C28 C29 H29 126.5 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C67 C68 C69 112.5(8) . .
C67 C68 H68A 109.1 . .
C69 C68 H68A 109.1 . .
C67 C68 H68B 109.1 . .
C69 C68 H68B 109.1 . .
H68A C68 H68B 107.8 . .
C59 C60 C59 109.0(14) 6_565 .
C59 C60 H60A 109.9 6_565 .
C59 C60 H60A 109.9 . .
C59 C60 H60B 109.9 6_565 .
C59 C60 H60B 109.9 . .
H60A C60 H60B 108.3 . .
C65 C64 C69 112.8(9) . .
C65 C64 H64A 109.0 . .
C69 C64 H64A 109.0 . .
C65 C64 H64B 109.0 . .
C69 C64 H64B 109.0 . .
H64A C64 H64B 107.8 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C64 C69 C68 110.3(8) . .
C64 C69 H69A 109.6 . .
C68 C69 H69A 109.6 . .
C64 C69 H69B 109.6 . .
C68 C69 H69B 109.6 . .
H69A C69 H69B 108.1 . .
N4 B1 N2 109.4(6) . .
N4 B1 N6 109.1(6) . .
N2 B1 N6 108.1(6) . .
N4 B1 H1 107(4) . .
N2 B1 H1 113(4) . .
N6 B1 H1 111(4) . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N10 B2 N12 110.4(6) . .
N10 B2 N8 107.7(6) . .
N12 B2 N8 109.2(6) . .
N10 B2 H2 115(4) . .
N12 B2 H2 107(4) . .
N8 B2 H2 108(4) . .
C68 C67 C66 109.5(8) . .
C68 C67 H67A 109.8 . .
C66 C67 H67A 109.8 . .
C68 C67 H67B 109.8 . .
C66 C67 H67B 109.8 . .
H67A C67 H67B 108.2 . .
C64 C65 C66 111.4(8) . .
C64 C65 H65A 109.3 . .
C66 C65 H65A 109.3 . .
C64 C65 H65B 109.3 . .
C66 C65 H65B 109.3 . .
H65A C65 H65B 108.0 . .
C65 C66 C67 111.7(9) . .
C65 C66 H66A 109.3 . .
C67 C66 H66A 109.3 . .
C65 C66 H66B 109.3 . .
C67 C66 H66B 109.3 . .
H66A C66 H66B 107.9 . .
C58 C57 C58 108.3(15) 6_565 .
C58 C57 H57A 110.0 6_565 .
C58 C57 H57A 110.0 . .
C58 C57 H57B 110.0 6_565 .
C58 C57 H57B 110.0 . .
H57A C57 H57B 108.4 . .
C58 C59 C60 111.6(12) . .
C58 C59 H59A 109.3 . .
C60 C59 H59A 109.3 . .
C58 C59 H59B 109.3 . .
C60 C59 H59B 109.3 . .
H59A C59 H59B 108.0 . .
C57 C58 C59 113.1(11) . .
C57 C58 H58A 109.0 . .
C59 C58 H58A 109.0 . .
C57 C58 H58B 109.0 . .
C59 C58 H58B 109.0 . .
H58A C58 H58B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W2 C14 1.829(7) .
W2 C15 2.009(7) .
W2 C16 2.020(7) .
W2 N11 2.204(5) .
W2 N9 2.226(5) .
W2 N7 2.290(5) .
W1 C1 1.834(7) .
W1 C2 1.984(9) .
W1 C3 1.995(8) .
W1 N5 2.217(6) .
W1 N3 2.221(5) .
W1 N1 2.319(5) .
O3 C15 1.126(8) .
N11 C38 1.352(9) .
N11 N12 1.380(8) .
N9 C43 1.348(8) .
N9 N10 1.374(7) .
N7 C33 1.344(8) .
N7 N8 1.381(8) .
N3 C23 1.346(8) .
N3 N4 1.379(8) .
N1 C18 1.333(8) .
N1 N2 1.364(8) .
O4 C16 1.123(8) .
N12 C40 1.345(9) .
N12 B2 1.541(10) .
N5 C28 1.343(9) .
N5 N6 1.367(9) .
C10 C9 1.426(7) .
C10 C9 1.426(7) 6_565
C10 C11 1.436(11) .
N2 C20 1.345(9) .
N2 B1 1.539(10) .
N6 C30 1.358(9) .
N6 B1 1.555(10) .
C5 C4 1.396(8) 6_565
C5 C4 1.396(8) .
C5 H5 0.9300 .
N4 C25 1.354(9) .
N4 B1 1.522(10) .
N10 C45 1.343(9) .
N10 B2 1.540(10) .
N8 C35 1.339(9) .
N8 B2 1.557(10) .
C11 C6 1.422(7) .
C11 C6 1.422(7) 6_565
O2 C3 1.144(9) .
O1 C2 1.153(10) .
C13 C12 1.400(7) 6_565
C13 C12 1.400(7) .
C13 H13 0.9300 .
C9 C8 1.411(8) .
C9 C12 1.429(8) .
C33 C34 1.392(10) .
C33 C32 1.479(10) .
C7 C8 1.360(8) .
C7 C6 1.423(9) .
C7 H7 0.9300 .
C12 C14 1.429(9) .
C22 C23 1.476(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C4 C6 1.421(8) .
C4 C1 1.442(9) .
C8 H8 0.9300 .
C34 C35 1.367(11) .
C34 H34 0.9300 .
C23 C24 1.394(10) .
C43 C44 1.387(10) .
C43 C42 1.484(10) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C44 C45 1.380(10) .
C44 H44 0.9300 .
C38 C39 1.369(11) .
C38 C37 1.474(12) .
C19 C20 1.358(12) .
C19 C18 1.399(11) .
C19 H19 0.9300 .
C35 C36 1.487(11) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C45 C46 1.488(10) .
C24 C25 1.382(10) .
C24 H24 0.9300 .
C28 C29 1.376(12) .
C28 C27 1.487(12) .
C30 C29 1.363(12) .
C30 C31 1.501(12) .
C18 C17 1.476(12) .
C39 C40 1.393(12) .
C39 H39 0.9300 .
C40 C41 1.496(12) .
C20 C21 1.501(12) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C25 C26 1.502(10) .
C29 H29 0.9300 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C68 C67 1.507(12) .
C68 C69 1.514(12) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C60 C59 1.504(14) 6_565
C60 C59 1.504(14) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C64 C65 1.495(14) .
C64 C69 1.504(11) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
B1 H1 1.11(7) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
B2 H2 1.05(7) .
C67 C66 1.543(13) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C65 C66 1.498(14) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C57 C58 1.479(16) 6_565
C57 C58 1.479(16) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C59 C58 1.484(16) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
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_4
C38 N11 N12 C40 0.0(7) . .
W2 N11 N12 C40 171.6(4) . .
C38 N11 N12 B2 -179.4(6) . .
W2 N11 N12 B2 -7.8(7) . .
C18 N1 N2 C20 2.0(8) . .
W1 N1 N2 C20 -175.1(4) . .
C18 N1 N2 B1 -175.2(6) . .
W1 N1 N2 B1 7.6(8) . .
C28 N5 N6 C30 0.4(7) . .
W1 N5 N6 C30 -173.5(4) . .
C28 N5 N6 B1 178.2(6) . .
W1 N5 N6 B1 4.4(8) . .
C23 N3 N4 C25 0.4(7) . .
W1 N3 N4 C25 -176.1(4) . .
C23 N3 N4 B1 -174.4(6) . .
W1 N3 N4 B1 9.1(8) . .
C43 N9 N10 C45 -0.1(7) . .
W2 N9 N10 C45 179.8(4) . .
C43 N9 N10 B2 174.1(6) . .
W2 N9 N10 B2 -6.0(8) . .
C33 N7 N8 C35 -1.8(7) . .
W2 N7 N8 C35 168.7(4) . .
C33 N7 N8 B2 174.5(6) . .
W2 N7 N8 B2 -15.0(8) . .
C9 C10 C11 C6 0.2(11) . .
C9 C10 C11 C6 177.9(7) 6_565 .
C9 C10 C11 C6 -177.9(7) . 6_565
C9 C10 C11 C6 -0.2(11) 6_565 6_565
C9 C10 C9 C8 178.5(5) 6_565 .
C11 C10 C9 C8 -3.9(10) . .
C9 C10 C9 C12 -1.8(12) 6_565 .
C11 C10 C9 C12 175.8(6) . .
N8 N7 C33 C34 1.4(7) . .
W2 N7 C33 C34 -166.6(5) . .
N8 N7 C33 C32 -178.9(6) . .
W2 N7 C33 C32 13.1(10) . .
C12 C13 C12 C14 178.3(6) 6_565 .
C12 C13 C12 C9 -0.9(13) 6_565 .
C8 C9 C12 C13 -179.1(7) . .
C10 C9 C12 C13 1.3(10) . .
C8 C9 C12 C14 1.8(9) . .
C10 C9 C12 C14 -177.8(6) . .
C4 C5 C4 C6 -0.5(13) 6_565 .
C4 C5 C4 C1 -178.0(5) 6_565 .
C5 C4 C6 C11 -0.7(10) . .
C1 C4 C6 C11 176.9(6) . .
C5 C4 C6 C7 -179.8(7) . .
C1 C4 C6 C7 -2.3(9) . .
C6 C11 C6 C4 1.9(12) 6_565 .
C10 C11 C6 C4 -176.1(6) . .
C6 C11 C6 C7 -178.9(5) 6_565 .
C10 C11 C6 C7 3.0(10) . .
C8 C7 C6 C4 176.5(6) . .
C8 C7 C6 C11 -2.6(9) . .
C6 C7 C8 C9 -1.1(10) . .
C10 C9 C8 C7 4.4(10) . .
C12 C9 C8 C7 -175.2(6) . .
N7 C33 C34 C35 -0.6(8) . .
C32 C33 C34 C35 179.8(7) . .
N4 N3 C23 C24 -0.9(7) . .
W1 N3 C23 C24 175.1(4) . .
N4 N3 C23 C22 179.5(6) . .
W1 N3 C23 C22 -4.5(9) . .
N10 N9 C43 C44 0.3(7) . .
W2 N9 C43 C44 -179.6(5) . .
N10 N9 C43 C42 179.8(6) . .
W2 N9 C43 C42 -0.1(10) . .
N9 C43 C44 C45 -0.4(8) . .
C42 C43 C44 C45 -179.9(7) . .
N12 N11 C38 C39 -0.2(8) . .
W2 N11 C38 C39 -170.4(5) . .
N12 N11 C38 C37 -179.2(7) . .
W2 N11 C38 C37 10.6(11) . .
N7 N8 C35 C34 1.5(8) . .
B2 N8 C35 C34 -174.4(7) . .
N7 N8 C35 C36 -176.7(7) . .
B2 N8 C35 C36 7.4(12) . .
C33 C34 C35 N8 -0.6(8) . .
C33 C34 C35 C36 177.4(8) . .
N9 N10 C45 C44 -0.1(8) . .
B2 N10 C45 C44 -173.6(7) . .
N9 N10 C45 C46 178.9(7) . .
B2 N10 C45 C46 5.5(12) . .
C43 C44 C45 N10 0.3(8) . .
C43 C44 C45 C46 -178.7(8) . .
N3 C23 C24 C25 1.1(8) . .
C22 C23 C24 C25 -179.3(6) . .
N6 N5 C28 C29 -1.0(7) . .
W1 N5 C28 C29 171.9(5) . .
N6 N5 C28 C27 178.1(7) . .
W1 N5 C28 C27 -8.9(10) . .
N5 N6 C30 C29 0.4(8) . .
B1 N6 C30 C29 -177.2(7) . .
N5 N6 C30 C31 179.8(7) . .
B1 N6 C30 C31 2.2(11) . .
N2 N1 C18 C19 -1.2(7) . .
W1 N1 C18 C19 175.3(5) . .
N2 N1 C18 C17 178.7(7) . .
W1 N1 C18 C17 -4.7(11) . .
C20 C19 C18 N1 0.1(8) . .
C20 C19 C18 C17 -179.9(8) . .
N11 C38 C39 C40 0.3(9) . .
C37 C38 C39 C40 179.3(8) . .
N11 N12 C40 C39 0.2(8) . .
B2 N12 C40 C39 179.5(7) . .
N11 N12 C40 C41 179.3(7) . .
B2 N12 C40 C41 -1.3(12) . .
C38 C39 C40 N12 -0.3(8) . .
C38 C39 C40 C41 -179.4(8) . .
N1 N2 C20 C19 -1.9(8) . .
B1 N2 C20 C19 175.0(7) . .
N1 N2 C20 C21 176.7(7) . .
B1 N2 C20 C21 -6.3(12) . .
C18 C19 C20 N2 1.1(8) . .
C18 C19 C20 C21 -177.4(8) . .
N3 N4 C25 C24 0.3(8) . .
B1 N4 C25 C24 174.4(7) . .
N3 N4 C25 C26 -180.0(7) . .
B1 N4 C25 C26 -5.9(12) . .
C23 C24 C25 N4 -0.9(8) . .
C23 C24 C25 C26 179.5(8) . .
N6 C30 C29 C28 -1.0(8) . .
C31 C30 C29 C28 179.6(8) . .
N5 C28 C29 C30 1.3(8) . .
C27 C28 C29 C30 -177.8(8) . .
C65 C64 C69 C68 -54.5(11) . .
C67 C68 C69 C64 55.5(11) . .
C25 N4 B1 N2 -118.8(8) . .
N3 N4 B1 N2 54.8(8) . .
C25 N4 B1 N6 123.1(8) . .
N3 N4 B1 N6 -63.3(8) . .
C20 N2 B1 N4 119.2(8) . .
N1 N2 B1 N4 -64.2(8) . .
C20 N2 B1 N6 -122.1(8) . .
N1 N2 B1 N6 54.5(8) . .
C30 N6 B1 N4 -127.1(7) . .
N5 N6 B1 N4 55.6(8) . .
C30 N6 B1 N2 114.0(8) . .
N5 N6 B1 N2 -63.4(8) . .
C45 N10 B2 N12 -125.6(7) . .
N9 N10 B2 N12 61.5(8) . .
C45 N10 B2 N8 115.4(8) . .
N9 N10 B2 N8 -57.5(8) . .
C40 N12 B2 N10 127.2(7) . .
N11 N12 B2 N10 -53.5(8) . .
C40 N12 B2 N8 -114.6(7) . .
N11 N12 B2 N8 64.7(7) . .
C35 N8 B2 N10 -114.1(8) . .
N7 N8 B2 N10 70.4(8) . .
C35 N8 B2 N12 126.0(7) . .
N7 N8 B2 N12 -49.5(8) . .
C69 C68 C67 C66 -55.5(11) . .
C69 C64 C65 C66 54.9(11) . .
C64 C65 C66 C67 -54.7(12) . .
C68 C67 C66 C65 54.8(12) . .
C59 C60 C59 C58 54(2) 6_565 .
C58 C57 C58 C59 56.1(18) 6_565 .
C60 C59 C58 C57 -57.1(16) . .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.188 0.000 0.500 2005.3 202.7
2 -0.034 0.500 0.000 2005.3 202.7
3 0.083 0.000 0.115 21.1 0.0
4 0.417 0.500 0.385 21.1 0.0
5 0.583 0.500 0.615 21.1 0.0
6 0.917 0.000 0.885 21.1 0.0
