#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:40:19 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131534.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_7131534
loop_
_publ_author_name
'Xiao, Xin'
'Lei, Bowen'
'Wu, Di'
'Bin, Zhengyang'
_publ_section_title
;
 "Medium-ring" strategy enables high-performance narrowband pure-blue
 multi-resonance emitters: boost provided by a unique perpendicular
 geometry.
;
_journal_issue                   43
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6556
_journal_page_last               6559
_journal_paper_doi               10.1039/d3cc01235b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C H Cl3, C64 H60 B N3'
_chemical_formula_sum            'C65 H61 B Cl3 N3'
_chemical_formula_weight         1001.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.404(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1246(12)
_cell_length_b                   15.3418(9)
_cell_length_c                   23.6578(18)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    231(2)
_cell_measurement_theta_max      27.306
_cell_measurement_theta_min      2.428
_cell_volume                     5415.7(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      231.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29947
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1122 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.8159.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         9482
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0696
_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)+(0.0976P)²+6.3354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6665
_reflns_number_total             9482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01235b2.cif
_cod_data_source_block           mo_xx_1230_220k_0m_a
_cod_depositor_comments          'Adding full bibliography for 7131534.cif.'
_cod_database_code               7131534
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26A) = Uanis(C26)
Uanis(C27A) = Uanis(C27)
3. Others
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(3)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C3(H3)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C12(H12), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24),
 C29(H29), C36(H36), C37(H37), C39(H39), C47(H47), C48(H48), C49(H49), C50(H50),
  C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C28A(H28D,H28E,H28F), C26A(H26D,H26E,H26F), C27A(H27D,
 H27E,H27F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.39651(11) 0.25202(9) 0.67924(8) 0.1165(7) Uani 1 1 d . . . . .
Cl2 Cl 0.39506(10) 0.10574(9) 0.75422(7) 0.0936(5) Uani 1 1 d . . . . .
Cl3 Cl 0.52419(12) 0.11386(12) 0.67925(7) 0.1100(6) Uani 1 1 d . . . . .
N1 N 0.63015(16) 0.47001(15) 0.58286(10) 0.0272(5) Uani 1 1 d . . . . .
N2 N 0.48142(16) 0.47388(15) 0.75052(9) 0.0262(5) Uani 1 1 d . . . . .
N3 N 0.43917(18) 0.71084(15) 0.61492(10) 0.0320(6) Uani 1 1 d . . . . .
C1 C 0.8973(3) 0.5013(3) 0.3984(2) 0.0815(15) Uani 1 1 d . . . . .
H1A H 0.9276 0.5165 0.3667 0.122 Uiso 1 1 calc GR . . . .
H1B H 0.8824 0.4397 0.3964 0.122 Uiso 1 1 calc GR . . . .
H1C H 0.9363 0.5135 0.4343 0.122 Uiso 1 1 calc GR . . . .
C2 C 0.8114(3) 0.5548(2) 0.39491(15) 0.0445(8) Uani 1 1 d . . . . .
C31 C 0.7571(2) 0.5302(2) 0.44195(13) 0.0356(7) Uani 1 1 d . . . . .
C4 C 0.6780(2) 0.5739(2) 0.44699(13) 0.0385(8) Uani 1 1 d . . . . .
H4 H 0.6565 0.6158 0.4191 0.046 Uiso 1 1 calc R . . . .
C5 C 0.6300(2) 0.5597(2) 0.48990(12) 0.0352(7) Uani 1 1 d . . . . .
H5 H 0.5768 0.5909 0.4911 0.042 Uiso 1 1 calc R . . . .
C6 C 0.6605(2) 0.49806(18) 0.53221(12) 0.0289(6) Uani 1 1 d . . . . .
C7 C 0.57035(19) 0.51006(18) 0.61530(12) 0.0260(6) Uani 1 1 d . . . . .
C8 C 0.55595(19) 0.46737(18) 0.66680(12) 0.0269(6) Uani 1 1 d . . . . .
C9 C 0.49597(19) 0.51146(17) 0.69813(11) 0.0253(6) Uani 1 1 d . . . . .
C10 C 0.4279(2) 0.50224(18) 0.79136(12) 0.0276(6) Uani 1 1 d . . . . .
C11 C 0.4479(2) 0.44960(18) 0.84065(12) 0.0285(6) Uani 1 1 d . . . . .
C12 C 0.4056(2) 0.46201(19) 0.88792(12) 0.0318(7) Uani 1 1 d . . . . .
H12 H 0.4204 0.4258 0.9201 0.038 Uiso 1 1 calc R . . . .
C13 C 0.3425(2) 0.5265(2) 0.88826(13) 0.0334(7) Uani 1 1 d . . . . .
C14 C 0.2962(2) 0.5388(2) 0.94073(14) 0.0410(8) Uani 1 1 d . . . . .
C15 C 0.3669(3) 0.5514(3) 0.99417(15) 0.0549(10) Uani 1 1 d . . . . .
H15A H 0.4039 0.6015 0.9889 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.4043 0.4998 1.0004 0.082 Uiso 1 1 calc GR . . . .
H15C H 0.3375 0.5610 1.0271 0.082 Uiso 1 1 calc GR . . . .
C16 C 0.8334(4) 0.6501(3) 0.3980(3) 0.0908(17) Uani 1 1 d . . . . .
H16A H 0.8725 0.6626 0.4338 0.136 Uiso 1 1 calc GR . . . .
H16B H 0.7786 0.6836 0.3958 0.136 Uiso 1 1 calc GR . . . .
H16C H 0.8635 0.6658 0.3662 0.136 Uiso 1 1 calc GR . . . .
C17 C 0.7541(3) 0.5333(3) 0.33669(17) 0.0700(13) Uani 1 1 d . . . . .
H17A H 0.7019 0.5710 0.3304 0.105 Uiso 1 1 calc GR . . . .
H17B H 0.7349 0.4729 0.3365 0.105 Uiso 1 1 calc GR . . . .
H17C H 0.7893 0.5423 0.3064 0.105 Uiso 1 1 calc GR . . . .
C18 C 0.53198(19) 0.58949(17) 0.59899(11) 0.0274(6) Uani 1 1 d . . . . .
H18 H 0.5449 0.6166 0.5657 0.033 Uiso 1 1 calc R . . . .
C19 C 0.47512(19) 0.62985(17) 0.63055(12) 0.0261(6) Uani 1 1 d . . . . .
C20 C 0.45701(19) 0.58995(17) 0.67980(11) 0.0268(6) Uani 1 1 d . . . . .
H20 H 0.4174 0.6168 0.7012 0.032 Uiso 1 1 calc R . . . .
C21 C 0.3620(2) 0.5663(2) 0.79135(13) 0.0356(7) Uani 1 1 d . . . . .
H21 H 0.3451 0.6016 0.7589 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3223(2) 0.5774(2) 0.83872(13) 0.0367(7) Uani 1 1 d . . . . .
H22 H 0.2791 0.6216 0.8380 0.044 Uiso 1 1 calc R . . . .
C23 C 0.5134(2) 0.38642(18) 0.82968(12) 0.0293(6) Uani 1 1 d . . . . .
C24 C 0.5571(2) 0.31800(19) 0.86139(13) 0.0344(7) Uani 1 1 d . . . . .
H24 H 0.5438 0.3052 0.8979 0.041 Uiso 1 1 calc R . . . .
C25 C 0.6208(2) 0.26832(19) 0.83893(13) 0.0343(7) Uani 1 1 d . . . . .
C26 C 0.7247(5) 0.2291(4) 0.9280(3) 0.071(2) Uani 0.759(11) 1 d . . P A 1
H26A H 0.7718 0.2658 0.9176 0.107 Uiso 0.759(11) 1 calc GR . P A 1
H26B H 0.7512 0.1814 0.9518 0.107 Uiso 0.759(11) 1 calc GR . P A 1
H26C H 0.6869 0.2633 0.9489 0.107 Uiso 0.759(11) 1 calc GR . P A 1
C27 C 0.7297(5) 0.1399(4) 0.8395(2) 0.069(2) Uani 0.799(10) 1 d . . P A 1
H27A H 0.6944 0.1196 0.8040 0.104 Uiso 0.799(10) 1 calc GR . P A 1
H27B H 0.7547 0.0902 0.8620 0.104 Uiso 0.799(10) 1 calc GR . P A 1
H27C H 0.7779 0.1768 0.8310 0.104 Uiso 0.799(10) 1 calc GR . P A 1
C28 C 0.5992(4) 0.1282(5) 0.8890(4) 0.076(3) Uani 0.776(15) 1 d . . P A 1
H28A H 0.5618 0.1565 0.9131 0.114 Uiso 0.776(15) 1 calc GR . P A 1
H28B H 0.6294 0.0788 0.9092 0.114 Uiso 0.776(15) 1 calc GR . P A 1
H28C H 0.5621 0.1082 0.8540 0.114 Uiso 0.776(15) 1 calc GR . P A 1
C29 C 0.6386(2) 0.28952(19) 0.78464(13) 0.0348(7) Uani 1 1 d . . . . .
H29 H 0.6827 0.2571 0.7702 0.042 Uiso 1 1 calc R . . . .
C30 C 0.5949(2) 0.35639(18) 0.75008(12) 0.0299(7) Uani 1 1 d . . . . .
B31 B 0.6076(2) 0.3859(2) 0.68966(14) 0.0295(7) Uani 1 1 d . . . . .
C32 C 0.6725(2) 0.34870(18) 0.65192(12) 0.0307(7) Uani 1 1 d . . . . .
C33 C 0.6814(2) 0.39785(17) 0.60359(12) 0.0285(6) Uani 1 1 d . . . . .
C34 C 0.7460(2) 0.38060(19) 0.56857(12) 0.0327(7) Uani 1 1 d . . . . .
C35 C 0.7347(2) 0.44635(19) 0.52468(12) 0.0303(7) Uani 1 1 d . . . . .
C36 C 0.7835(2) 0.4635(2) 0.48039(13) 0.0356(7) Uani 1 1 d . . . . .
H36 H 0.8342 0.4297 0.4768 0.043 Uiso 1 1 calc R . . . .
C37 C 0.8007(2) 0.3081(2) 0.58015(13) 0.0379(7) Uani 1 1 d . . . . .
H37 H 0.8444 0.2961 0.5572 0.045 Uiso 1 1 calc R . . . .
C38 C 0.7914(2) 0.2532(2) 0.62547(13) 0.0381(8) Uani 1 1 d . . . . .
C39 C 0.7285(2) 0.2752(2) 0.66020(13) 0.0364(7) Uani 1 1 d . . . . .
H39 H 0.7232 0.2383 0.6912 0.044 Uiso 1 1 calc R . . . .
C40 C 0.8828(4) 0.1601(4) 0.70030(19) 0.101(2) Uani 1 1 d . . . . .
H40A H 0.9219 0.2091 0.7124 0.151 Uiso 1 1 calc GR . . . .
H40B H 0.9165 0.1063 0.7069 0.151 Uiso 1 1 calc GR . . . .
H40C H 0.8338 0.1595 0.7221 0.151 Uiso 1 1 calc GR . . . .
C41 C 0.7818(4) 0.0916(3) 0.6212(2) 0.0861(16) Uani 1 1 d . . . . .
H41A H 0.8147 0.0373 0.6280 0.129 Uiso 1 1 calc GR . . . .
H41B H 0.7559 0.0958 0.5810 0.129 Uiso 1 1 calc GR . . . .
H41C H 0.7344 0.0931 0.6443 0.129 Uiso 1 1 calc GR . . . .
C42 C 0.9199(4) 0.1610(3) 0.6012(2) 0.0898(18) Uani 1 1 d . . . . .
H42A H 0.9616 0.2091 0.6099 0.135 Uiso 1 1 calc GR . . . .
H42B H 0.8938 0.1627 0.5610 0.135 Uiso 1 1 calc GR . . . .
H42C H 0.9515 0.1063 0.6097 0.135 Uiso 1 1 calc GR . . . .
C43 C 0.53228(19) 0.40351(18) 0.77483(12) 0.0267(6) Uani 1 1 d . . . . .
C44 C 0.2408(3) 0.4572(3) 0.94814(18) 0.0681(13) Uani 1 1 d . . . . .
H44A H 0.2124 0.4637 0.9818 0.102 Uiso 1 1 calc GR . . . .
H44B H 0.2797 0.4066 0.9527 0.102 Uiso 1 1 calc GR . . . .
H44C H 0.1951 0.4497 0.9146 0.102 Uiso 1 1 calc GR . . . .
C45 C 0.2344(3) 0.6176(3) 0.93534(18) 0.0704(13) Uani 1 1 d . . . . .
H45A H 0.2680 0.6693 0.9284 0.106 Uiso 1 1 calc GR . . . .
H45B H 0.2102 0.6249 0.9705 0.106 Uiso 1 1 calc GR . . . .
H45C H 0.1858 0.6089 0.9037 0.106 Uiso 1 1 calc GR . . . .
C46 C 0.4653(2) 0.76329(18) 0.57040(12) 0.0299(7) Uani 1 1 d . . . . .
C47 C 0.4376(2) 0.7407(2) 0.51348(13) 0.0389(8) Uani 1 1 d . . . . .
H47 H 0.4034 0.6901 0.5042 0.047 Uiso 1 1 calc R . . . .
C48 C 0.4602(3) 0.7926(2) 0.47060(14) 0.0487(9) Uani 1 1 d . . . . .
H48 H 0.4427 0.7768 0.4320 0.058 Uiso 1 1 calc R . . . .
C49 C 0.5087(3) 0.8676(2) 0.48457(15) 0.0506(10) Uani 1 1 d . . . . .
H49 H 0.5239 0.9032 0.4553 0.061 Uiso 1 1 calc R . . . .
C50 C 0.5351(2) 0.8910(2) 0.54090(15) 0.0426(8) Uani 1 1 d . . . . .
H50 H 0.5676 0.9429 0.5495 0.051 Uiso 1 1 calc R . . . .
C51 C 0.5144(2) 0.83911(19) 0.58562(13) 0.0335(7) Uani 1 1 d . . . . .
C52 C 0.5462(2) 0.8636(2) 0.64644(14) 0.0369(7) Uani 1 1 d . . . . .
C53 C 0.4925(2) 0.85550(19) 0.68965(13) 0.0370(7) Uani 1 1 d . . . . .
C54 C 0.3994(2) 0.8231(2) 0.67916(12) 0.0346(7) Uani 1 1 d . . . . .
C55 C 0.3325(3) 0.8619(2) 0.70527(14) 0.0456(9) Uani 1 1 d . . . . .
H55 H 0.3469 0.9111 0.7286 0.055 Uiso 1 1 calc R . . . .
C56 C 0.2471(3) 0.8303(3) 0.69786(16) 0.0522(10) Uani 1 1 d . . . . .
H56 H 0.2040 0.8569 0.7167 0.063 Uiso 1 1 calc R . . . .
C57 C 0.2240(3) 0.7599(2) 0.66287(17) 0.0510(9) Uani 1 1 d . . . . .
H57 H 0.1649 0.7386 0.6578 0.061 Uiso 1 1 calc R . . . .
C58 C 0.2867(2) 0.7201(2) 0.63505(14) 0.0409(8) Uani 1 1 d . . . . .
H58 H 0.2704 0.6725 0.6105 0.049 Uiso 1 1 calc R . . . .
C59 C 0.3739(2) 0.75140(18) 0.64399(12) 0.0314(7) Uani 1 1 d . . . . .
C60 C 0.5285(3) 0.8825(2) 0.74528(16) 0.0504(9) Uani 1 1 d . . . . .
H60 H 0.4932 0.8777 0.7744 0.060 Uiso 1 1 calc R . . . .
C61 C 0.6138(3) 0.9156(3) 0.75866(18) 0.0613(11) Uani 1 1 d . . . . .
H61 H 0.6363 0.9328 0.7964 0.074 Uiso 1 1 calc R . . . .
C62 C 0.6653(3) 0.9234(3) 0.7169(2) 0.0617(11) Uani 1 1 d . . . . .
H62 H 0.7237 0.9459 0.7258 0.074 Uiso 1 1 calc R . . . .
C63 C 0.6320(3) 0.8984(2) 0.66122(18) 0.0512(9) Uani 1 1 d . . . . .
H63 H 0.6681 0.9051 0.6327 0.061 Uiso 1 1 calc R . . . .
C64 C 0.6688(2) 0.1929(2) 0.87410(14) 0.0412(8) Uani 1 1 d . . . . .
C65 C 0.8459(3) 0.1686(2) 0.63760(15) 0.0493(9) Uani 1 1 d . . . . .
C3 C 0.4610(3) 0.1741(3) 0.7200(2) 0.0672(12) Uani 1 1 d . . . . .
H3 H 0.5029 0.2049 0.7499 0.081 Uiso 1 1 calc R . . . .
C28A C 0.6254(16) 0.1752(16) 0.9299(10) 0.063(8) Uani 0.224(15) 1 d . . P A 2
H28D H 0.6418 0.2219 0.9572 0.095 Uiso 0.224(15) 1 calc GR . P A 2
H28E H 0.6473 0.1202 0.9469 0.095 Uiso 0.224(15) 1 calc GR . P A 2
H28F H 0.5607 0.1728 0.9195 0.095 Uiso 0.224(15) 1 calc GR . P A 2
C26A C 0.7625(17) 0.2296(13) 0.8989(10) 0.071(2) Uani 0.241(11) 1 d . . P A 2
H26D H 0.7939 0.2451 0.8677 0.107 Uiso 0.241(11) 1 calc GR . P A 2
H26E H 0.7965 0.1858 0.9228 0.107 Uiso 0.241(11) 1 calc GR . P A 2
H26F H 0.7557 0.2810 0.9216 0.107 Uiso 0.241(11) 1 calc GR . P A 2
C27A C 0.667(2) 0.1162(15) 0.8402(10) 0.069(2) Uani 0.201(10) 1 d . . P A 2
H27D H 0.6063 0.0925 0.8339 0.104 Uiso 0.201(10) 1 calc GR . P A 2
H27E H 0.7077 0.0735 0.8600 0.104 Uiso 0.201(10) 1 calc GR . P A 2
H27F H 0.6840 0.1303 0.8037 0.104 Uiso 0.201(10) 1 calc GR . P A 2
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'
Cl Cl 0.1484 0.1585 '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'
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 N1 C6 130.5(2) . . ?
C33 N1 C6 107.4(2) . . ?
C33 N1 C7 121.4(2) . . ?
C9 N2 C10 130.9(2) . . ?
C43 N2 C9 121.5(2) . . ?
C43 N2 C10 107.0(2) . . ?
C19 N3 C46 123.9(2) . . ?
C19 N3 C59 122.2(2) . . ?
C46 N3 C59 113.8(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C31 112.3(3) . . ?
C1 C2 C17 106.4(3) . . ?
C31 C2 C17 107.8(3) . . ?
C16 C2 C1 110.0(4) . . ?
C16 C2 C31 110.3(3) . . ?
C16 C2 C17 109.9(4) . . ?
C4 C31 C2 120.9(3) . . ?
C36 C31 C2 121.8(3) . . ?
C36 C31 C4 117.3(3) . . ?
C31 C4 H4 118.1 . . ?
C5 C4 C31 123.9(3) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 N1 134.0(3) . . ?
C5 C6 C35 117.8(3) . . ?
C35 C6 N1 108.1(2) . . ?
N1 C7 C8 117.5(2) . . ?
C18 C7 N1 120.6(2) . . ?
C18 C7 C8 121.9(2) . . ?
C7 C8 C9 115.0(2) . . ?
C7 C8 B31 122.5(3) . . ?
C9 C8 B31 122.3(3) . . ?
N2 C9 C8 117.6(2) . . ?
C20 C9 N2 120.7(2) . . ?
C20 C9 C8 121.6(2) . . ?
C11 C10 N2 108.5(2) . . ?
C21 C10 N2 134.2(3) . . ?
C21 C10 C11 117.3(3) . . ?
C10 C11 C23 107.3(2) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 C23 131.2(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 C22 117.0(3) . . ?
C22 C13 C14 122.8(3) . . ?
C15 C14 C13 109.5(3) . . ?
C15 C14 C44 109.3(3) . . ?
C44 C14 C13 108.9(3) . . ?
C45 C14 C13 112.7(3) . . ?
C45 C14 C15 107.8(3) . . ?
C45 C14 C44 108.6(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18 119.4 . . ?
C19 C18 C7 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
N3 C19 C20 120.0(2) . . ?
C18 C19 N3 120.9(2) . . ?
C18 C19 C20 119.1(2) . . ?
C9 C20 C19 121.2(2) . . ?
C9 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C10 C21 H21 120.1 . . ?
C22 C21 C10 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C13 C22 H22 118.3 . . ?
C21 C22 C13 123.5(3) . . ?
C21 C22 H22 118.3 . . ?
C24 C23 C11 133.7(3) . . ?
C24 C23 C43 119.3(3) . . ?
C43 C23 C11 107.0(2) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C64 119.9(3) . . ?
C29 C25 C24 118.2(3) . . ?
C29 C25 C64 121.9(3) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C64 C26 H26A 109.5 . . ?
C64 C26 H26B 109.5 . . ?
C64 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C64 C27 H27A 109.5 . . ?
C64 C27 H27B 109.5 . . ?
C64 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C64 C28 H28A 109.5 . . ?
C64 C28 H28B 109.5 . . ?
C64 C28 H28C 109.5 . . ?
C25 C29 H29 117.9 . . ?
C25 C29 C30 124.2(3) . . ?
C30 C29 H29 117.9 . . ?
C29 C30 B31 129.4(3) . . ?
C43 C30 C29 114.9(3) . . ?
C43 C30 B31 115.7(3) . . ?
C8 B31 C30 115.8(3) . . ?
C8 B31 C32 115.8(3) . . ?
C30 B31 C32 128.1(3) . . ?
C33 C32 B31 115.5(3) . . ?
C33 C32 C39 114.3(3) . . ?
C39 C32 B31 130.0(3) . . ?
N1 C33 C32 126.5(3) . . ?
N1 C33 C34 110.0(2) . . ?
C32 C33 C34 123.5(3) . . ?
C33 C34 C35 106.4(3) . . ?
C37 C34 C33 119.0(3) . . ?
C37 C34 C35 134.6(3) . . ?
C6 C35 C34 107.9(2) . . ?
C36 C35 C6 121.1(3) . . ?
C36 C35 C34 131.0(3) . . ?
C31 C36 C35 119.9(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C34 C37 H37 119.8 . . ?
C34 C37 C38 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 118.2(3) . . ?
C37 C38 C65 122.5(3) . . ?
C39 C38 C65 119.3(3) . . ?
C32 C39 H39 117.8 . . ?
C38 C39 C32 124.4(3) . . ?
C38 C39 H39 117.8 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C65 C40 H40A 109.5 . . ?
C65 C40 H40B 109.5 . . ?
C65 C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C65 C41 H41A 109.5 . . ?
C65 C41 H41B 109.5 . . ?
C65 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C65 C42 H42A 109.5 . . ?
C65 C42 H42B 109.5 . . ?
C65 C42 H42C 109.5 . . ?
N2 C43 C23 110.2(2) . . ?
N2 C43 C30 126.5(3) . . ?
C30 C43 C23 123.2(3) . . ?
C14 C44 H44A 109.5 . . ?
C14 C44 H44B 109.5 . . ?
C14 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C14 C45 H45A 109.5 . . ?
C14 C45 H45B 109.5 . . ?
C14 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N3 119.9(3) . . ?
C47 C46 C51 121.5(3) . . ?
C51 C46 N3 118.6(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(3) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 C50 117.0(3) . . ?
C46 C51 C52 122.3(3) . . ?
C50 C51 C52 120.6(3) . . ?
C53 C52 C51 122.9(3) . . ?
C63 C52 C51 118.7(3) . . ?
C63 C52 C53 118.4(3) . . ?
C52 C53 C54 123.7(3) . . ?
C60 C53 C52 118.1(3) . . ?
C60 C53 C54 118.1(3) . . ?
C55 C54 C53 121.3(3) . . ?
C59 C54 C53 121.9(3) . . ?
C59 C54 C55 116.7(3) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 C54 122.0(3) . . ?
C56 C55 H55 119.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(3) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.6(4) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 118.9(3) . . ?
C59 C58 H58 120.5 . . ?
C54 C59 N3 118.9(3) . . ?
C58 C59 N3 119.2(3) . . ?
C58 C59 C54 121.8(3) . . ?
C53 C60 H60 118.9 . . ?
C61 C60 C53 122.1(4) . . ?
C61 C60 H60 118.9 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.5(4) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.3(4) . . ?
C63 C62 H62 119.8 . . ?
C52 C63 H63 119.2 . . ?
C62 C63 C52 121.6(4) . . ?
C62 C63 H63 119.2 . . ?
C25 C64 C27 112.1(3) . . ?
C25 C64 C28A 110.8(7) . . ?
C25 C64 C26A 104.6(7) . . ?
C26 C64 C25 109.2(3) . . ?
C26 C64 C27 109.7(5) . . ?
C26 C64 C28 110.8(6) . . ?
C28 C64 C25 109.3(3) . . ?
C28 C64 C27 105.7(5) . . ?
C26A C64 C28A 103.0(15) . . ?
C27A C64 C25 110.6(9) . . ?
C27A C64 C28A 110.6(16) . . ?
C27A C64 C26A 116.8(17) . . ?
C40 C65 C38 111.0(3) . . ?
C40 C65 C41 107.4(4) . . ?
C40 C65 C42 111.2(4) . . ?
C41 C65 C38 107.8(3) . . ?
C42 C65 C38 112.3(3) . . ?
C42 C65 C41 106.8(4) . . ?
Cl1 C3 Cl2 111.3(3) . . ?
Cl1 C3 H3 107.8 . . ?
Cl2 C3 H3 107.8 . . ?
Cl3 C3 Cl1 111.7(3) . . ?
Cl3 C3 Cl2 110.4(2) . . ?
Cl3 C3 H3 107.8 . . ?
C64 C28A H28D 109.5 . . ?
C64 C28A H28E 109.5 . . ?
C64 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C64 C26A H26D 109.5 . . ?
C64 C26A H26E 109.5 . . ?
C64 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C64 C27A H27D 109.5 . . ?
C64 C27A H27E 109.5 . . ?
C64 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
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 C3 1.733(4) . ?
Cl2 C3 1.736(5) . ?
Cl3 C3 1.732(5) . ?
N1 C6 1.419(4) . ?
N1 C7 1.418(4) . ?
N1 C33 1.394(4) . ?
N2 C9 1.416(3) . ?
N2 C10 1.426(4) . ?
N2 C43 1.394(4) . ?
N3 C19 1.382(4) . ?
N3 C46 1.431(4) . ?
N3 C59 1.434(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.527(6) . ?
C2 C31 1.534(4) . ?
C2 C16 1.498(6) . ?
C2 C17 1.539(6) . ?
C31 C4 1.394(5) . ?
C31 C36 1.384(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.359(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.399(4) . ?
C6 C35 1.409(4) . ?
C7 C8 1.431(4) . ?
C7 C18 1.377(4) . ?
C8 C9 1.432(4) . ?
C8 B31 1.525(4) . ?
C9 C20 1.379(4) . ?
C10 C11 1.410(4) . ?
C10 C21 1.400(4) . ?
C11 C12 1.389(4) . ?
C11 C23 1.439(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.375(4) . ?
C13 C14 1.533(4) . ?
C13 C22 1.400(4) . ?
C14 C15 1.529(5) . ?
C14 C44 1.533(5) . ?
C14 C45 1.521(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18 0.9400 . ?
C18 C19 1.375(4) . ?
C19 C20 1.382(4) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C21 C22 1.366(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.393(4) . ?
C23 C43 1.399(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.399(4) . ?
C25 C29 1.394(4) . ?
C25 C64 1.537(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C26 C64 1.515(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 C64 1.557(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C28 C64 1.529(7) . ?
C29 H29 0.9400 . ?
C29 C30 1.408(4) . ?
C30 B31 1.541(4) . ?
C30 C43 1.394(4) . ?
B31 C32 1.541(4) . ?
C32 C33 1.394(4) . ?
C32 C39 1.404(4) . ?
C33 C34 1.405(4) . ?
C34 C35 1.438(4) . ?
C34 C37 1.386(4) . ?
C35 C36 1.402(4) . ?
C36 H36 0.9400 . ?
C37 H37 0.9400 . ?
C37 C38 1.388(4) . ?
C38 C39 1.397(4) . ?
C38 C65 1.539(4) . ?
C39 H39 0.9400 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C40 C65 1.503(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C41 C65 1.538(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C42 C65 1.524(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 C47 1.387(4) . ?
C46 C51 1.395(4) . ?
C47 H47 0.9400 . ?
C47 C48 1.376(4) . ?
C48 H48 0.9400 . ?
C48 C49 1.375(5) . ?
C49 H49 0.9400 . ?
C49 C50 1.375(5) . ?
C50 H50 0.9400 . ?
C50 C51 1.400(4) . ?
C51 C52 1.489(5) . ?
C52 C53 1.412(5) . ?
C52 C63 1.394(5) . ?
C53 C54 1.475(5) . ?
C53 C60 1.402(5) . ?
C54 C55 1.401(4) . ?
C54 C59 1.395(4) . ?
C55 H55 0.9400 . ?
C55 C56 1.364(5) . ?
C56 H56 0.9400 . ?
C56 C57 1.371(6) . ?
C57 H57 0.9400 . ?
C57 C58 1.382(5) . ?
C58 H58 0.9400 . ?
C58 C59 1.388(5) . ?
C60 H60 0.9400 . ?
C60 C61 1.374(6) . ?
C61 H61 0.9400 . ?
C61 C62 1.360(6) . ?
C62 H62 0.9400 . ?
C62 C63 1.385(6) . ?
C63 H63 0.9400 . ?
C64 C28A 1.589(18) . ?
C64 C26A 1.55(2) . ?
C64 C27A 1.42(2) . ?
C3 H3 0.9900 . ?
C28A H28D 0.9700 . ?
C28A H28E 0.9700 . ?
C28A H28F 0.9700 . ?
C26A H26D 0.9700 . ?
C26A H26E 0.9700 . ?
C26A H26F 0.9700 . ?
C27A H27D 0.9700 . ?
C27A H27E 0.9700 . ?
C27A H27F 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C6 C35 C34 4.8(3) . . . . ?
N1 C6 C35 C36 -175.0(3) . . . . ?
N1 C7 C8 C9 179.1(2) . . . . ?
N1 C7 C8 B31 4.9(4) . . . . ?
N1 C7 C18 C19 -178.8(3) . . . . ?
N1 C33 C34 C35 1.0(3) . . . . ?
N1 C33 C34 C37 -176.4(3) . . . . ?
N2 C9 C20 C19 176.0(3) . . . . ?
N2 C10 C11 C12 -179.9(3) . . . . ?
N2 C10 C11 C23 -1.3(3) . . . . ?
N2 C10 C21 C22 180.0(3) . . . . ?
N3 C19 C20 C9 -176.3(3) . . . . ?
N3 C46 C47 C48 177.9(3) . . . . ?
N3 C46 C51 C50 -177.0(3) . . . . ?
N3 C46 C51 C52 4.8(4) . . . . ?
C1 C2 C31 C4 177.9(4) . . . . ?
C1 C2 C31 C36 -3.0(5) . . . . ?
C2 C31 C4 C5 -175.3(3) . . . . ?
C2 C31 C36 C35 176.5(3) . . . . ?
C31 C4 C5 C6 0.3(5) . . . . ?
C4 C31 C36 C35 -4.5(5) . . . . ?
C4 C5 C6 N1 177.0(3) . . . . ?
C4 C5 C6 C35 -7.1(4) . . . . ?
C5 C6 C35 C34 -172.1(3) . . . . ?
C5 C6 C35 C36 8.2(4) . . . . ?
C6 N1 C7 C8 -176.9(3) . . . . ?
C6 N1 C7 C18 -0.4(5) . . . . ?
C6 N1 C33 C32 -178.4(3) . . . . ?
C6 N1 C33 C34 1.9(3) . . . . ?
C6 C35 C36 C31 -2.3(5) . . . . ?
C7 N1 C6 C5 -17.7(5) . . . . ?
C7 N1 C6 C35 166.2(3) . . . . ?
C7 N1 C33 C32 10.2(4) . . . . ?
C7 N1 C33 C34 -169.4(3) . . . . ?
C7 C8 C9 N2 -177.9(2) . . . . ?
C7 C8 C9 C20 -1.1(4) . . . . ?
C7 C8 B31 C30 170.8(3) . . . . ?
C7 C8 B31 C32 -3.6(4) . . . . ?
C7 C18 C19 N3 177.9(3) . . . . ?
C7 C18 C19 C20 0.6(4) . . . . ?
C8 C7 C18 C19 -2.5(4) . . . . ?
C8 C9 C20 C19 -0.7(4) . . . . ?
C8 B31 C32 C33 4.8(4) . . . . ?
C8 B31 C32 C39 -179.3(3) . . . . ?
C9 N2 C10 C11 -170.3(3) . . . . ?
C9 N2 C10 C21 11.7(5) . . . . ?
C9 N2 C43 C23 172.0(2) . . . . ?
C9 N2 C43 C30 -6.8(4) . . . . ?
C9 C8 B31 C30 -3.0(4) . . . . ?
C9 C8 B31 C32 -177.4(3) . . . . ?
C10 N2 C9 C8 178.7(3) . . . . ?
C10 N2 C9 C20 1.9(4) . . . . ?
C10 N2 C43 C23 -0.3(3) . . . . ?
C10 N2 C43 C30 -179.0(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C10 C11 C23 C24 -179.2(3) . . . . ?
C10 C11 C23 C43 1.1(3) . . . . ?
C10 C21 C22 C13 -1.3(5) . . . . ?
C11 C10 C21 C22 2.1(4) . . . . ?
C11 C12 C13 C14 179.6(3) . . . . ?
C11 C12 C13 C22 1.0(4) . . . . ?
C11 C23 C24 C25 -178.3(3) . . . . ?
C11 C23 C43 N2 -0.5(3) . . . . ?
C11 C23 C43 C30 178.3(3) . . . . ?
C12 C11 C23 C24 -0.7(6) . . . . ?
C12 C11 C23 C43 179.5(3) . . . . ?
C12 C13 C14 C15 55.3(4) . . . . ?
C12 C13 C14 C44 -64.2(4) . . . . ?
C12 C13 C14 C45 175.3(3) . . . . ?
C12 C13 C22 C21 -0.4(5) . . . . ?
C14 C13 C22 C21 -178.9(3) . . . . ?
C16 C2 C31 C4 54.9(5) . . . . ?
C16 C2 C31 C36 -126.1(4) . . . . ?
C17 C2 C31 C4 -65.2(4) . . . . ?
C17 C2 C31 C36 113.9(4) . . . . ?
C18 C7 C8 C9 2.7(4) . . . . ?
C18 C7 C8 B31 -171.5(3) . . . . ?
C18 C19 C20 C9 1.0(4) . . . . ?
C19 N3 C46 C47 73.9(4) . . . . ?
C19 N3 C46 C51 -109.6(3) . . . . ?
C19 N3 C59 C54 108.3(3) . . . . ?
C19 N3 C59 C58 -73.6(4) . . . . ?
C21 C10 C11 C12 -1.5(4) . . . . ?
C21 C10 C11 C23 177.1(3) . . . . ?
C22 C13 C14 C15 -126.2(4) . . . . ?
C22 C13 C14 C44 114.3(4) . . . . ?
C22 C13 C14 C45 -6.2(5) . . . . ?
C23 C11 C12 C13 -178.3(3) . . . . ?
C23 C24 C25 C29 0.1(5) . . . . ?
C23 C24 C25 C64 180.0(3) . . . . ?
C24 C23 C43 N2 179.7(3) . . . . ?
C24 C23 C43 C30 -1.5(4) . . . . ?
C24 C25 C29 C30 -1.8(5) . . . . ?
C24 C25 C64 C26 -64.0(5) . . . . ?
C24 C25 C64 C27 174.2(4) . . . . ?
C24 C25 C64 C28 57.4(6) . . . . ?
C24 C25 C64 C28A 8.2(13) . . . . ?
C24 C25 C64 C26A -102.1(11) . . . . ?
C24 C25 C64 C27A 131.2(15) . . . . ?
C25 C29 C30 B31 -179.5(3) . . . . ?
C25 C29 C30 C43 1.8(5) . . . . ?
C29 C25 C64 C26 115.9(5) . . . . ?
C29 C25 C64 C27 -5.9(6) . . . . ?
C29 C25 C64 C28 -122.7(5) . . . . ?
C29 C25 C64 C28A -171.9(13) . . . . ?
C29 C25 C64 C26A 77.8(11) . . . . ?
C29 C25 C64 C27A -48.9(15) . . . . ?
C29 C30 B31 C8 -173.8(3) . . . . ?
C29 C30 B31 C32 -0.2(5) . . . . ?
C29 C30 C43 N2 178.5(3) . . . . ?
C29 C30 C43 C23 -0.1(4) . . . . ?
C30 B31 C32 C33 -168.8(3) . . . . ?
C30 B31 C32 C39 7.1(5) . . . . ?
B31 C8 C9 N2 -3.7(4) . . . . ?
B31 C8 C9 C20 173.1(3) . . . . ?
B31 C30 C43 N2 -0.4(4) . . . . ?
B31 C30 C43 C23 -179.0(3) . . . . ?
B31 C32 C33 N1 -8.3(4) . . . . ?
B31 C32 C33 C34 171.2(3) . . . . ?
B31 C32 C39 C38 -173.1(3) . . . . ?
C32 C33 C34 C35 -178.7(3) . . . . ?
C32 C33 C34 C37 3.9(5) . . . . ?
C33 N1 C6 C5 172.0(3) . . . . ?
C33 N1 C6 C35 -4.1(3) . . . . ?
C33 N1 C7 C8 -7.7(4) . . . . ?
C33 N1 C7 C18 168.8(3) . . . . ?
C33 C32 C39 C38 2.9(5) . . . . ?
C33 C34 C35 C6 -3.5(3) . . . . ?
C33 C34 C35 C36 176.1(3) . . . . ?
C33 C34 C37 C38 0.4(5) . . . . ?
C34 C35 C36 C31 178.0(3) . . . . ?
C34 C37 C38 C39 -2.7(5) . . . . ?
C34 C37 C38 C65 175.7(3) . . . . ?
C35 C34 C37 C38 -176.2(3) . . . . ?
C36 C31 C4 C5 5.6(5) . . . . ?
C37 C34 C35 C6 173.3(3) . . . . ?
C37 C34 C35 C36 -7.0(6) . . . . ?
C37 C38 C39 C32 1.0(5) . . . . ?
C37 C38 C65 C40 134.8(4) . . . . ?
C37 C38 C65 C41 -107.9(4) . . . . ?
C37 C38 C65 C42 9.5(5) . . . . ?
C39 C32 C33 N1 175.1(3) . . . . ?
C39 C32 C33 C34 -5.3(4) . . . . ?
C39 C38 C65 C40 -46.9(5) . . . . ?
C39 C38 C65 C41 70.4(4) . . . . ?
C39 C38 C65 C42 -172.2(4) . . . . ?
C43 N2 C9 C8 8.6(4) . . . . ?
C43 N2 C9 C20 -168.3(3) . . . . ?
C43 N2 C10 C11 1.0(3) . . . . ?
C43 N2 C10 C21 -177.0(3) . . . . ?
C43 C23 C24 C25 1.5(4) . . . . ?
C43 C30 B31 C8 5.0(4) . . . . ?
C43 C30 B31 C32 178.5(3) . . . . ?
C46 N3 C19 C18 -7.9(4) . . . . ?
C46 N3 C19 C20 169.4(3) . . . . ?
C46 N3 C59 C54 -69.4(4) . . . . ?
C46 N3 C59 C58 108.7(3) . . . . ?
C46 C47 C48 C49 -1.4(5) . . . . ?
C46 C51 C52 C53 -42.6(4) . . . . ?
C46 C51 C52 C63 139.3(3) . . . . ?
C47 C46 C51 C50 -0.6(4) . . . . ?
C47 C46 C51 C52 -178.8(3) . . . . ?
C47 C48 C49 C50 0.3(6) . . . . ?
C48 C49 C50 C51 0.6(5) . . . . ?
C49 C50 C51 C46 -0.5(5) . . . . ?
C49 C50 C51 C52 177.7(3) . . . . ?
C50 C51 C52 C53 139.2(3) . . . . ?
C50 C51 C52 C63 -38.9(4) . . . . ?
C51 C46 C47 C48 1.5(5) . . . . ?
C51 C52 C53 C54 -0.7(5) . . . . ?
C51 C52 C53 C60 -178.5(3) . . . . ?
C51 C52 C63 C62 179.3(3) . . . . ?
C52 C53 C54 C55 -138.9(3) . . . . ?
C52 C53 C54 C59 42.5(4) . . . . ?
C52 C53 C60 C61 -0.4(5) . . . . ?
C53 C52 C63 C62 1.1(5) . . . . ?
C53 C54 C55 C56 -177.2(3) . . . . ?
C53 C54 C59 N3 -3.2(4) . . . . ?
C53 C54 C59 C58 178.8(3) . . . . ?
C53 C60 C61 C62 0.5(6) . . . . ?
C54 C53 C60 C61 -178.3(3) . . . . ?
C54 C55 C56 C57 -1.7(5) . . . . ?
C55 C54 C59 N3 178.2(3) . . . . ?
C55 C54 C59 C58 0.2(4) . . . . ?
C55 C56 C57 C58 0.3(6) . . . . ?
C56 C57 C58 C59 1.3(5) . . . . ?
C57 C58 C59 N3 -179.5(3) . . . . ?
C57 C58 C59 C54 -1.5(5) . . . . ?
C59 N3 C19 C18 174.6(3) . . . . ?
C59 N3 C19 C20 -8.1(4) . . . . ?
C59 N3 C46 C47 -108.4(3) . . . . ?
C59 N3 C46 C51 68.1(4) . . . . ?
C59 C54 C55 C56 1.4(5) . . . . ?
C60 C53 C54 C55 38.9(4) . . . . ?
C60 C53 C54 C59 -139.7(3) . . . . ?
C60 C61 C62 C63 0.2(6) . . . . ?
C61 C62 C63 C52 -1.0(6) . . . . ?
C63 C52 C53 C54 177.4(3) . . . . ?
C63 C52 C53 C60 -0.4(4) . . . . ?
C64 C25 C29 C30 178.3(3) . . . . ?
C65 C38 C39 C32 -177.4(3) . . . . ?
