#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:55:13 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/70/1567078.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_1567078
loop_
_publ_author_name
'Zhou, Weinan'
'Sarma, Tridib'
'Yang, Liu'
'Lei, Chuanhu'
'Sessler, Jonathan L.'
_publ_section_title
;
 Controlled assembly of a bicyclic porphyrinoid and its 3-dimensional
 boron difluoride arrays
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              7276
_journal_page_last               7282
_journal_paper_doi               10.1039/D2SC01635D
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         '2(C H2 Cl2), C104 H105 B2 F4 N11, 5(C H4 O)'
_chemical_formula_sum            'C111 H129 B2 Cl4 F4 N11 O5'
_chemical_formula_weight         1936.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-02-08 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.9356(10)
_cell_length_b                   18.8132(4)
_cell_length_c                   29.4619(7)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      68.12
_cell_measurement_theta_min      3.00
_cell_volume                     21580.9(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            234927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.418
_diffrn_reflns_theta_min         2.269
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1144 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.7760.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       needle
_exptl_crystal_F_000             8208
_refine_diff_density_max         1.459
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         19806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.1029
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3092
_refine_ls_wR_factor_ref         0.3439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13583
_reflns_number_total             19806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01635d2.cif
_cod_data_source_block           ta_a_sq
_cod_depositor_comments
'Adding full bibliography for 1567076--1567079.cif.'
_cod_database_code               1567078
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O3(H3A)
2.b Riding coordinates and stretchable bonds:
 O2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C105(H10W,H10X), C111(H11D,H11E), C5(H5A,H5B), C7(H7A,H7B), C14(H14A,H14B),
 C16(H16A,H16B), C34(H34A,H34B), C36(H36A,H36B), C43(H43A,H43B), C45(H45A,H45B),
  C52(H52A,H52B), C54(H54A,H54B), C72(H72A,H72B), C74(H74A,H74B), C92(H92A,
 H92B), C94(H94A,H94B), C101(H10A,H10B), C103(H10F,H10G)
2.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), N8(H8), N10(H10), N11(H11), C19(H19), C20(H20), C23(H23),
 C24(H24), C26(H26), C29(H29), C38(H38), C57(H57), C58(H58), C61(H61), C62(H62),
  C64(H64), C67(H67), C77(H77), C78(H78), C81(H81), C82(H82), C84(H84),
 C87(H87), C96(H96)
2.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C73(H73A,H73B,H73C), C75(H75A,
 H75B,H75C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C102(H10C,H10D,H10E),
 C104(H10H,H10I,H10J), C106(H10K,H10L,H10M), C107(H10N,H10O,H10P), C108(H10Q,
 H10R,H10S), C109(H10T,H10U,H10V), C110(H11A,H11B,H11C)
2.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4), O5(H5C)
;
_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+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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 0.34907(4) 0.29958(8) 0.63905(6) 0.0892(5) Uani 1 1 d . . . . .
Cl2 Cl 0.28099(4) 0.35315(11) 0.61709(8) 0.1115(6) Uani 1 1 d . . . . .
C105 C 0.31921(18) 0.3656(4) 0.6488(3) 0.101(2) Uani 1 1 d . . . . .
H10W H 0.329398 0.412126 0.640766 0.122 Uiso 1 1 calc R U . . .
H10X H 0.313499 0.366553 0.681530 0.122 Uiso 1 1 calc R U . . .
Cl3 Cl 0.36333(8) 0.69973(15) 0.29126(9) 0.1524(11) Uani 1 1 d . . . . .
Cl4 Cl 0.41821(17) 0.81630(18) 0.27692(10) 0.253(3) Uani 1 1 d . . . . .
C111 C 0.3977(5) 0.7363(5) 0.2627(4) 0.225(8) Uani 1 1 d . . . . .
H11D H 0.390209 0.741564 0.230745 0.270 Uiso 1 1 calc R U . . .
H11E H 0.415863 0.699463 0.262664 0.270 Uiso 1 1 calc R U . . .
F1 F 0.30432(7) 0.46332(15) 0.72751(10) 0.0726(8) Uani 1 1 d . . . . .
F2 F 0.32801(6) 0.56214(19) 0.69578(8) 0.0762(9) Uani 1 1 d . . . . .
F3 F 0.40838(7) 0.77939(15) 0.59819(8) 0.0657(7) Uani 1 1 d . . . . .
F4 F 0.39863(6) 0.89494(14) 0.57992(9) 0.0641(7) Uani 1 1 d . . . . .
N1 N 0.27993(8) 0.57620(19) 0.74742(11) 0.0502(8) Uani 1 1 d . . . . .
N2 N 0.33830(8) 0.53995(19) 0.77450(10) 0.0478(8) Uani 1 1 d . . . . .
N3 N 0.46512(9) 0.59120(17) 0.66647(11) 0.0490(8) Uani 1 1 d . . . . .
H3 H 0.470734 0.634503 0.674996 0.059 Uiso 1 1 calc R U . . .
N4 N 0.54479(8) 0.61582(15) 0.52038(10) 0.0413(7) Uani 1 1 d . . . . .
N5 N 0.52773(8) 0.74816(15) 0.49445(10) 0.0400(7) Uani 1 1 d . . . . .
H5 H 0.520116 0.714113 0.512287 0.048 Uiso 1 1 calc R U . . .
N6 N 0.42058(8) 0.81744(15) 0.52155(10) 0.0407(7) Uani 1 1 d . . . . .
N7 N 0.45676(8) 0.85639(15) 0.58757(10) 0.0401(7) Uani 1 1 d . . . . .
N8 N 0.39713(9) 0.82081(18) 0.76427(11) 0.0526(8) Uani 1 1 d . . . . .
H8 H 0.397798 0.774054 0.763939 0.063 Uiso 1 1 calc R U . . .
N9 N 0.31634(11) 0.8011(2) 0.90602(12) 0.0707(12) Uani 1 1 d . . . . .
N10 N 0.29286(10) 0.6618(2) 0.88891(11) 0.0651(11) Uani 1 1 d . . . . .
H10 H 0.302239 0.696694 0.873357 0.078 Uiso 1 1 calc R U . . .
N11 N 0.29837(9) 0.76671(19) 0.60503(12) 0.0558(9) Uani 1 1 d . . . . .
H11 H 0.296439 0.808281 0.618481 0.067 Uiso 1 1 calc R U . . .
C1 C 0.25551(11) 0.6038(2) 0.72042(14) 0.0536(10) Uani 1 1 d . . . . .
C2 C 0.22811(11) 0.6304(3) 0.74678(17) 0.0641(12) Uani 1 1 d . . . . .
C3 C 0.23692(12) 0.6185(3) 0.79213(16) 0.0655(12) Uani 1 1 d . . . . .
C4 C 0.27009(11) 0.5863(3) 0.79265(14) 0.0568(10) Uani 1 1 d . . . . .
C5 C 0.19591(13) 0.6618(3) 0.7279(2) 0.0823(16) Uani 1 1 d . . . . .
H5A H 0.202121 0.696625 0.704094 0.099 Uiso 1 1 calc R U . . .
H5B H 0.183921 0.687908 0.752387 0.099 Uiso 1 1 calc R U . . .
C6 C 0.17160(16) 0.6084(4) 0.7080(3) 0.105(2) Uani 1 1 d . . . . .
H6A H 0.183987 0.577943 0.686496 0.157 Uiso 1 1 calc R U . . .
H6B H 0.153023 0.633197 0.692077 0.157 Uiso 1 1 calc R U . . .
H6C H 0.161905 0.579070 0.732303 0.157 Uiso 1 1 calc R U . . .
C7 C 0.21541(15) 0.6385(4) 0.8325(2) 0.099(2) Uani 1 1 d . . . . .
H7A H 0.223183 0.611399 0.859449 0.119 Uiso 1 1 calc R U . . .
H7B H 0.191100 0.626090 0.826650 0.119 Uiso 1 1 calc R U . . .
C8 C 0.21854(18) 0.7206(5) 0.8422(3) 0.135(4) Uani 1 1 d . . . . .
H8A H 0.215540 0.746995 0.813775 0.203 Uiso 1 1 calc R U . . .
H8B H 0.241259 0.730946 0.854887 0.203 Uiso 1 1 calc R U . . .
H8C H 0.200771 0.734958 0.863879 0.203 Uiso 1 1 calc R U . . .
C9 C 0.29421(12) 0.5767(2) 0.82760(13) 0.0557(11) Uani 1 1 d . . . . .
C10 C 0.32759(11) 0.5554(2) 0.81878(12) 0.0515(10) Uani 1 1 d . . . . .
C11 C 0.35761(12) 0.5500(2) 0.84747(13) 0.0560(11) Uani 1 1 d . . . . .
C12 C 0.38501(12) 0.5339(2) 0.82007(14) 0.0549(10) Uani 1 1 d . . . . .
C13 C 0.37235(11) 0.5281(2) 0.77526(13) 0.0500(9) Uani 1 1 d . . . . .
C14 C 0.36072(14) 0.5627(3) 0.89808(14) 0.0657(13) Uani 1 1 d . . . . .
H14A H 0.375791 0.525866 0.911507 0.079 Uiso 1 1 calc R U . . .
H14B H 0.337767 0.558314 0.912273 0.079 Uiso 1 1 calc R U . . .
C15 C 0.37563(15) 0.6369(3) 0.90841(16) 0.0731(14) Uani 1 1 d . . . . .
H15A H 0.398951 0.640238 0.896084 0.110 Uiso 1 1 calc R U . . .
H15B H 0.376294 0.644280 0.941331 0.110 Uiso 1 1 calc R U . . .
H15C H 0.361115 0.673364 0.894392 0.110 Uiso 1 1 calc R U . . .
C16 C 0.42126(12) 0.5192(3) 0.83468(16) 0.0640(12) Uani 1 1 d . . . . .
H16A H 0.425926 0.544588 0.863448 0.077 Uiso 1 1 calc R U . . .
H16B H 0.437278 0.537675 0.811407 0.077 Uiso 1 1 calc R U . . .
C17 C 0.42773(19) 0.4406(3) 0.8414(2) 0.097(2) Uani 1 1 d . . . . .
H17A H 0.425446 0.415898 0.812263 0.146 Uiso 1 1 calc R U . . .
H17B H 0.410956 0.421425 0.862972 0.146 Uiso 1 1 calc R U . . .
H17C H 0.450980 0.433515 0.853316 0.146 Uiso 1 1 calc R U . . .
C18 C 0.39395(10) 0.5140(2) 0.73487(13) 0.0467(9) Uani 1 1 d . . . . .
C19 C 0.39178(10) 0.4492(2) 0.71135(14) 0.0498(9) Uani 1 1 d . . . . .
H19 H 0.374644 0.415753 0.719740 0.060 Uiso 1 1 calc R U . . .
C20 C 0.41396(10) 0.4331(2) 0.67632(14) 0.0485(9) Uani 1 1 d . . . . .
H20 H 0.412621 0.388595 0.661202 0.058 Uiso 1 1 calc R U . . .
C21 C 0.43853(9) 0.4838(2) 0.66348(13) 0.0447(8) Uani 1 1 d . . . . .
C22 C 0.46472(10) 0.4854(2) 0.62866(13) 0.0434(8) Uani 1 1 d . . . . .
C23 C 0.47669(10) 0.4375(2) 0.59684(13) 0.0452(8) Uani 1 1 d . . . . .
H23 H 0.467211 0.390996 0.595253 0.054 Uiso 1 1 calc R U . . .
C24 C 0.50254(10) 0.45752(19) 0.56732(13) 0.0456(8) Uani 1 1 d . . . . .
H24 H 0.510643 0.424353 0.545486 0.055 Uiso 1 1 calc R U . . .
C25 C 0.51717(10) 0.52603(18) 0.56885(12) 0.0408(8) Uani 1 1 d . . . . .
C26 C 0.50574(10) 0.57465(19) 0.60131(13) 0.0431(8) Uani 1 1 d . . . . .
H26 H 0.515378 0.620972 0.602924 0.052 Uiso 1 1 calc R U . . .
C27 C 0.47989(10) 0.55396(19) 0.63133(12) 0.0416(8) Uani 1 1 d . . . . .
C28 C 0.43990(9) 0.5492(2) 0.68626(13) 0.0440(8) Uani 1 1 d . . . . .
C29 C 0.41844(10) 0.5648(2) 0.72263(13) 0.0493(9) Uani 1 1 d . . . . .
H29 H 0.420344 0.608464 0.738610 0.059 Uiso 1 1 calc R U . . .
C30 C 0.54326(10) 0.54688(19) 0.53543(12) 0.0426(8) Uani 1 1 d . . . . .
C31 C 0.56925(10) 0.50774(19) 0.51360(13) 0.0444(8) Uani 1 1 d . . . . .
C32 C 0.58653(10) 0.5540(2) 0.48449(13) 0.0457(9) Uani 1 1 d . . . . .
C33 C 0.57077(10) 0.62202(19) 0.48862(13) 0.0438(8) Uani 1 1 d . . . . .
C34 C 0.57765(11) 0.43034(19) 0.52010(15) 0.0506(9) Uani 1 1 d . . . . .
H34A H 0.569069 0.414879 0.550152 0.061 Uiso 1 1 calc R U . . .
H34B H 0.602913 0.424384 0.519986 0.061 Uiso 1 1 calc R U . . .
C35 C 0.56190(13) 0.3820(2) 0.48303(16) 0.0584(11) Uani 1 1 d . . . . .
H35A H 0.568546 0.399712 0.452997 0.088 Uiso 1 1 calc R U . . .
H35B H 0.536810 0.382468 0.485710 0.088 Uiso 1 1 calc R U . . .
H35C H 0.570358 0.333358 0.486901 0.088 Uiso 1 1 calc R U . . .
C36 C 0.61625(11) 0.5370(2) 0.45365(14) 0.0532(10) Uani 1 1 d . . . . .
H36A H 0.616424 0.485254 0.447618 0.064 Uiso 1 1 calc R U . . .
H36B H 0.612735 0.561591 0.424298 0.064 Uiso 1 1 calc R U . . .
C37 C 0.65061(13) 0.5583(3) 0.47254(17) 0.0728(14) Uani 1 1 d . . . . .
H37A H 0.668696 0.545444 0.450911 0.109 Uiso 1 1 calc R U . . .
H37B H 0.654544 0.533532 0.501338 0.109 Uiso 1 1 calc R U . . .
H37C H 0.650980 0.609746 0.477676 0.109 Uiso 1 1 calc R U . . .
C38 C 0.57658(10) 0.68484(19) 0.46447(13) 0.0437(8) Uani 1 1 d . . . . .
H38 H 0.595935 0.686190 0.444859 0.052 Uiso 1 1 calc R U . . .
C39 C 0.55640(10) 0.74508(19) 0.46686(12) 0.0415(8) Uani 1 1 d . . . . .
C40 C 0.55991(10) 0.81198(19) 0.44265(12) 0.0441(8) Uani 1 1 d . . . . .
C41 C 0.53308(10) 0.85427(19) 0.45714(12) 0.0440(8) Uani 1 1 d . . . . .
C42 C 0.51396(10) 0.81139(18) 0.48909(11) 0.0393(8) Uani 1 1 d . . . . .
C43 C 0.58569(11) 0.8292(2) 0.40694(14) 0.0547(10) Uani 1 1 d . . . . .
H43A H 0.607173 0.802947 0.413501 0.066 Uiso 1 1 calc R U . . .
H43B H 0.590954 0.880599 0.408281 0.066 Uiso 1 1 calc R U . . .
C44 C 0.57385(15) 0.8107(3) 0.35935(15) 0.0739(14) Uani 1 1 d . . . . .
H44A H 0.591093 0.826656 0.337351 0.111 Uiso 1 1 calc R U . . .
H44B H 0.551943 0.834441 0.353128 0.111 Uiso 1 1 calc R U . . .
H44C H 0.570870 0.759152 0.356798 0.111 Uiso 1 1 calc R U . . .
C45 C 0.52521(12) 0.9303(2) 0.44490(14) 0.0519(10) Uani 1 1 d . . . . .
H45A H 0.532610 0.939221 0.413260 0.062 Uiso 1 1 calc R U . . .
H45B H 0.500079 0.937912 0.446444 0.062 Uiso 1 1 calc R U . . .
C46 C 0.54274(15) 0.9824(2) 0.4757(2) 0.0746(15) Uani 1 1 d . . . . .
H46A H 0.536379 1.030888 0.466966 0.112 Uiso 1 1 calc R U . . .
H46B H 0.567681 0.976647 0.473259 0.112 Uiso 1 1 calc R U . . .
H46C H 0.535592 0.973675 0.507149 0.112 Uiso 1 1 calc R U . . .
C47 C 0.48229(10) 0.82828(17) 0.51503(11) 0.0378(7) Uani 1 1 d . . . . .
C48 C 0.45046(10) 0.82054(18) 0.49473(11) 0.0402(8) Uani 1 1 d . . . . .
C49 C 0.44075(10) 0.80573(19) 0.44851(12) 0.0428(8) Uani 1 1 d . . . . .
C50 C 0.40605(11) 0.7919(2) 0.44857(13) 0.0476(9) Uani 1 1 d . . . . .
C51 C 0.39438(10) 0.7960(2) 0.49452(12) 0.0443(8) Uani 1 1 d . . . . .
C52 C 0.46262(12) 0.8030(2) 0.40658(12) 0.0496(9) Uani 1 1 d . . . . .
H52A H 0.482516 0.835226 0.410476 0.060 Uiso 1 1 calc R U . . .
H52B H 0.449058 0.820338 0.380391 0.060 Uiso 1 1 calc R U . . .
C53 C 0.47560(13) 0.7284(2) 0.39643(16) 0.0615(11) Uani 1 1 d . . . . .
H53A H 0.490748 0.729658 0.369874 0.092 Uiso 1 1 calc R U . . .
H53B H 0.456046 0.697043 0.390211 0.092 Uiso 1 1 calc R U . . .
H53C H 0.488372 0.710295 0.422674 0.092 Uiso 1 1 calc R U . . .
C54 C 0.38391(12) 0.7812(2) 0.40737(14) 0.0562(10) Uani 1 1 d . . . . .
H54A H 0.363743 0.751809 0.415470 0.067 Uiso 1 1 calc R U . . .
H54B H 0.397132 0.755701 0.383739 0.067 Uiso 1 1 calc R U . . .
C55 C 0.37188(18) 0.8524(3) 0.3888(2) 0.0890(18) Uani 1 1 d . . . . .
H55A H 0.359646 0.844981 0.360139 0.134 Uiso 1 1 calc R U . . .
H55B H 0.391797 0.883220 0.383570 0.134 Uiso 1 1 calc R U . . .
H55C H 0.356446 0.875020 0.410782 0.134 Uiso 1 1 calc R U . . .
C56 C 0.36158(10) 0.7657(2) 0.51163(13) 0.0456(8) Uani 1 1 d . . . . .
C57 C 0.35346(11) 0.6970(2) 0.49472(13) 0.0486(9) Uani 1 1 d . . . . .
H57 H 0.365636 0.679179 0.469187 0.058 Uiso 1 1 calc R U . . .
C58 C 0.32844(11) 0.6555(2) 0.51438(13) 0.0491(9) Uani 1 1 d . . . . .
H58 H 0.323394 0.609599 0.502726 0.059 Uiso 1 1 calc R U . . .
C59 C 0.31046(10) 0.6824(2) 0.55206(13) 0.0468(9) Uani 1 1 d . . . . .
C60 C 0.28932(10) 0.6502(2) 0.58633(13) 0.0491(9) Uani 1 1 d . . . . .
C61 C 0.27850(10) 0.5811(2) 0.59623(14) 0.0506(9) Uani 1 1 d . . . . .
H61 H 0.280367 0.545016 0.573799 0.061 Uiso 1 1 calc R U . . .
C62 C 0.26525(11) 0.5650(2) 0.63796(14) 0.0526(9) Uani 1 1 d . . . . .
H62 H 0.258467 0.517600 0.644548 0.063 Uiso 1 1 calc R U . . .
C63 C 0.26157(10) 0.6182(2) 0.67128(14) 0.0503(9) Uani 1 1 d . . . . .
C64 C 0.26886(11) 0.6880(2) 0.66115(14) 0.0538(10) Uani 1 1 d . . . . .
H64 H 0.264276 0.724755 0.682447 0.065 Uiso 1 1 calc R U . . .
C65 C 0.28310(10) 0.7036(2) 0.61892(14) 0.0510(9) Uani 1 1 d . . . . .
C66 C 0.31713(10) 0.7524(2) 0.56634(13) 0.0487(9) Uani 1 1 d . . . . .
C67 C 0.34249(10) 0.7950(2) 0.54658(14) 0.0477(9) Uani 1 1 d . . . . .
H67 H 0.346466 0.842259 0.556741 0.057 Uiso 1 1 calc R U . . .
C68 C 0.48606(9) 0.84566(18) 0.56126(11) 0.0386(7) Uani 1 1 d . . . . .
C69 C 0.51518(10) 0.86626(19) 0.58714(12) 0.0430(8) Uani 1 1 d . . . . .
C70 C 0.50288(10) 0.8907(2) 0.62877(12) 0.0452(8) Uani 1 1 d . . . . .
C71 C 0.46699(10) 0.88379(19) 0.62822(12) 0.0417(8) Uani 1 1 d . . . . .
C72 C 0.55265(10) 0.8603(2) 0.57499(13) 0.0479(9) Uani 1 1 d . . . . .
H72A H 0.565300 0.900083 0.589323 0.057 Uiso 1 1 calc R U . . .
H72B H 0.555167 0.865091 0.541694 0.057 Uiso 1 1 calc R U . . .
C73 C 0.56871(12) 0.7904(2) 0.58998(15) 0.0591(11) Uani 1 1 d . . . . .
H73A H 0.556571 0.750756 0.575529 0.089 Uiso 1 1 calc R U . . .
H73B H 0.566957 0.785937 0.623042 0.089 Uiso 1 1 calc R U . . .
H73C H 0.592946 0.789418 0.581018 0.089 Uiso 1 1 calc R U . . .
C74 C 0.52404(12) 0.9217(2) 0.66686(14) 0.0547(10) Uani 1 1 d . . . . .
H74A H 0.545731 0.894500 0.669446 0.066 Uiso 1 1 calc R U . . .
H74B H 0.511323 0.915948 0.695730 0.066 Uiso 1 1 calc R U . . .
C75 C 0.53256(15) 1.0002(3) 0.66018(19) 0.0737(14) Uani 1 1 d . . . . .
H75A H 0.547070 1.005839 0.633242 0.111 Uiso 1 1 calc R U . . .
H75B H 0.544811 1.018073 0.686913 0.111 Uiso 1 1 calc R U . . .
H75C H 0.511248 1.027230 0.656108 0.111 Uiso 1 1 calc R U . . .
C76 C 0.44360(10) 0.9013(2) 0.66663(12) 0.0444(8) Uani 1 1 d . . . . .
C77 C 0.43823(13) 0.9720(2) 0.67887(14) 0.0584(11) Uani 1 1 d . . . . .
H77 H 0.447813 1.008689 0.660671 0.070 Uiso 1 1 calc R U . . .
C78 C 0.41919(13) 0.9901(2) 0.71707(14) 0.0600(11) Uani 1 1 d . . . . .
H78 H 0.415136 1.038608 0.724305 0.072 Uiso 1 1 calc R U . . .
C79 C 0.40611(11) 0.9363(2) 0.74464(12) 0.0474(9) Uani 1 1 d . . . . .
C80 C 0.38597(11) 0.9342(2) 0.78595(12) 0.0508(9) Uani 1 1 d . . . . .
C81 C 0.37168(15) 0.9855(3) 0.81524(15) 0.0682(13) Uani 1 1 d . . . . .
H81 H 0.374335 1.034700 0.809032 0.082 Uiso 1 1 calc R U . . .
C82 C 0.35374(16) 0.9631(3) 0.85315(16) 0.0784(16) Uani 1 1 d . . . . .
H82 H 0.344136 0.997726 0.872919 0.094 Uiso 1 1 calc R U . . .
C83 C 0.34930(13) 0.8903(3) 0.86329(14) 0.0649(12) Uani 1 1 d . . . . .
C84 C 0.36321(11) 0.8392(3) 0.83486(13) 0.0542(10) Uani 1 1 d . . . . .
H84 H 0.360538 0.790078 0.841319 0.065 Uiso 1 1 calc R U . . .
C85 C 0.38139(11) 0.8618(2) 0.79622(13) 0.0493(9) Uani 1 1 d . . . . .
C86 C 0.41194(10) 0.8656(2) 0.73228(12) 0.0463(9) Uani 1 1 d . . . . .
C87 C 0.43023(10) 0.8474(2) 0.69342(12) 0.0446(8) Uani 1 1 d . . . . .
H87 H 0.433484 0.798924 0.685395 0.054 Uiso 1 1 calc R U . . .
C88 C 0.32988(16) 0.8675(3) 0.90429(15) 0.0753(15) Uani 1 1 d . . . . .
C89 C 0.32208(13) 0.9045(3) 0.94585(17) 0.0710(13) Uani 1 1 d . . . . .
C90 C 0.30330(15) 0.8571(4) 0.97252(18) 0.0796(15) Uani 1 1 d . . . . .
C91 C 0.30171(19) 0.7884(4) 0.94831(18) 0.103(2) Uani 1 1 d . . . . .
C92 C 0.33435(17) 0.9757(3) 0.9619(2) 0.0842(17) Uani 1 1 d . . . . .
H92A H 0.328673 1.012029 0.938790 0.101 Uiso 1 1 calc R U . . .
H92B H 0.322220 0.988329 0.990288 0.101 Uiso 1 1 calc R U . . .
C93 C 0.37095(19) 0.9760(5) 0.9700(2) 0.118(3) Uani 1 1 d . . . . .
H93A H 0.383055 0.984601 0.941317 0.177 Uiso 1 1 calc R U . . .
H93B H 0.377989 0.929936 0.982393 0.177 Uiso 1 1 calc R U . . .
H93C H 0.376632 1.013711 0.991646 0.177 Uiso 1 1 calc R U . . .
C94 C 0.29031(17) 0.8658(4) 1.0207(2) 0.0893(17) Uani 1 1 d . . . . .
H94A H 0.284328 0.916352 1.025831 0.107 Uiso 1 1 calc R U . . .
H94B H 0.269104 0.837416 1.024516 0.107 Uiso 1 1 calc R U . . .
C95 C 0.3145(3) 0.8445(5) 1.0538(2) 0.153(4) Uani 1 1 d . . . . .
H95A H 0.327480 0.803526 1.042508 0.230 Uiso 1 1 calc R U . . .
H95B H 0.302473 0.831357 1.081782 0.230 Uiso 1 1 calc R U . . .
H95C H 0.330314 0.883837 1.060016 0.230 Uiso 1 1 calc R U . . .
C96 C 0.2868(2) 0.7226(4) 0.96085(18) 0.114(3) Uani 1 1 d . . . . .
H96 H 0.278643 0.719361 0.991187 0.137 Uiso 1 1 calc R U . . .
C97 C 0.28251(16) 0.6626(3) 0.93453(17) 0.0853(19) Uani 1 1 d . . . . .
C98 C 0.26894(17) 0.5922(3) 0.94738(18) 0.0861(18) Uani 1 1 d . . . . .
C99 C 0.26901(16) 0.5526(3) 0.90929(17) 0.0839(18) Uani 1 1 d . . . . .
C100 C 0.28550(13) 0.5976(3) 0.87455(14) 0.0672(14) Uani 1 1 d . . . . .
C101 C 0.25568(17) 0.5730(3) 0.9948(2) 0.0894(17) Uani 1 1 d . . . . .
H10A H 0.250556 0.521506 0.996051 0.107 Uiso 1 1 calc R U . . .
H10B H 0.273710 0.583307 1.017571 0.107 Uiso 1 1 calc R U . . .
C102 C 0.22548(18) 0.6122(4) 1.0057(3) 0.110(2) Uani 1 1 d . . . . .
H10C H 0.208302 0.605282 0.981749 0.165 Uiso 1 1 calc R U . . .
H10D H 0.231141 0.662835 1.007996 0.165 Uiso 1 1 calc R U . . .
H10E H 0.216218 0.595489 1.034683 0.165 Uiso 1 1 calc R U . . .
C103 C 0.2582(2) 0.4765(4) 0.9023(2) 0.100(2) Uani 1 1 d . . . . .
H10F H 0.242028 0.463500 0.926942 0.120 Uiso 1 1 calc R U . . .
H10G H 0.245370 0.473496 0.873345 0.120 Uiso 1 1 calc R U . . .
C104 C 0.2866(3) 0.4223(5) 0.9013(4) 0.156(4) Uani 1 1 d . . . . .
H10H H 0.300214 0.428628 0.873640 0.235 Uiso 1 1 calc R U . . .
H10I H 0.276668 0.374443 0.901658 0.235 Uiso 1 1 calc R U . . .
H10J H 0.301336 0.428626 0.927938 0.235 Uiso 1 1 calc R U . . .
B1 B 0.31300(13) 0.5347(3) 0.73397(15) 0.0530(11) Uani 1 1 d . . . . .
B2 B 0.41987(12) 0.8372(2) 0.57302(14) 0.0450(10) Uani 1 1 d . . . . .
O1 O 0.36569(11) 0.6952(2) 0.74463(14) 0.0841(11) Uani 1 1 d . . . . .
H1 H 0.370166 0.693061 0.716774 0.126 Uiso 1 1 calc R U . . .
O2 O 0.37708(17) 0.6848(2) 0.65548(15) 0.123(2) Uani 1 1 d . . . . .
H2 H 0.37656(18) 0.723(5) 0.6411(19) 0.184 Uiso 1 1 d R U . . .
C106 C 0.33146(18) 0.7205(4) 0.7507(3) 0.103(2) Uani 1 1 d . . . . .
H10K H 0.316004 0.695272 0.730019 0.154 Uiso 1 1 calc R U . . .
H10L H 0.330621 0.771592 0.744242 0.154 Uiso 1 1 calc R U . . .
H10M H 0.324231 0.712107 0.782141 0.154 Uiso 1 1 calc R U . . .
C107 C 0.37779(17) 0.6285(3) 0.62470(19) 0.0834(16) Uani 1 1 d . . . . .
H10N H 0.365392 0.642051 0.597065 0.125 Uiso 1 1 calc R U . . .
H10O H 0.366796 0.586785 0.638316 0.125 Uiso 1 1 calc R U . . .
H10P H 0.401662 0.617153 0.617070 0.125 Uiso 1 1 calc R U . . .
O3 O 0.49990(10) 0.72527(18) 0.67646(14) 0.0803(10) Uani 1 1 d . . . . .
H3A H 0.503543 0.754283 0.655334 0.121 Uiso 1 1 d R U . . .
C108 C 0.52976(18) 0.7139(4) 0.7014(2) 0.108(2) Uani 1 1 d . . . . .
H10Q H 0.549808 0.722687 0.682072 0.161 Uiso 1 1 calc R U . . .
H10R H 0.530242 0.664619 0.712188 0.161 Uiso 1 1 calc R U . . .
H10S H 0.530250 0.746275 0.727410 0.161 Uiso 1 1 calc R U . . .
O4 O 0.30375(16) 0.8920(3) 0.6563(3) 0.146(2) Uani 1 1 d . . . . .
H4 H 0.298183 0.926024 0.639361 0.220 Uiso 1 1 calc R U . . .
C109 C 0.3369(2) 0.9004(7) 0.6701(4) 0.179(5) Uani 1 1 d . . . . .
H10T H 0.351549 0.865731 0.654614 0.269 Uiso 1 1 calc R U . . .
H10U H 0.338352 0.893016 0.703017 0.269 Uiso 1 1 calc R U . . .
H10V H 0.344676 0.948620 0.662768 0.269 Uiso 1 1 calc R U . . .
O5 O 0.23754(17) 0.5998(6) 0.2322(2) 0.192(4) Uani 1 1 d . . . . .
H5C H 0.222398 0.593789 0.212297 0.288 Uiso 1 1 calc R U . . .
C110 C 0.2233(4) 0.5860(7) 0.2757(3) 0.229(8) Uani 1 1 d . . . . .
H11A H 0.223020 0.534650 0.281213 0.344 Uiso 1 1 calc R U . . .
H11B H 0.199822 0.604562 0.277013 0.344 Uiso 1 1 calc R U . . .
H11C H 0.237325 0.609355 0.299030 0.344 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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
Cl1 C105 Cl2 112.5(3) . . ?
Cl1 C105 H10W 109.1 . . ?
Cl1 C105 H10X 109.1 . . ?
Cl2 C105 H10W 109.1 . . ?
Cl2 C105 H10X 109.1 . . ?
H10W C105 H10X 107.8 . . ?
Cl3 C111 Cl4 125.3(7) . . ?
Cl3 C111 H11D 106.0 . . ?
Cl3 C111 H11E 106.0 . . ?
Cl4 C111 H11D 106.0 . . ?
Cl4 C111 H11E 106.0 . . ?
H11D C111 H11E 106.3 . . ?
C1 N1 C4 108.5(3) . . ?
C1 N1 B1 128.9(3) . . ?
C4 N1 B1 122.5(4) . . ?
C10 N2 B1 122.8(3) . . ?
C13 N2 C10 108.2(3) . . ?
C13 N2 B1 128.9(3) . . ?
C27 N3 H3 125.6 . . ?
C27 N3 C28 108.8(3) . . ?
C28 N3 H3 125.6 . . ?
C30 N4 C33 109.3(3) . . ?
C39 N5 H5 126.4 . . ?
C42 N5 H5 126.4 . . ?
C42 N5 C39 107.3(3) . . ?
C48 N6 B2 123.3(3) . . ?
C51 N6 C48 107.7(3) . . ?
C51 N6 B2 128.9(3) . . ?
C68 N7 B2 125.0(3) . . ?
C71 N7 C68 107.7(3) . . ?
C71 N7 B2 127.2(3) . . ?
C85 N8 H8 125.9 . . ?
C85 N8 C86 108.2(3) . . ?
C86 N8 H8 125.9 . . ?
C88 N9 C91 110.5(4) . . ?
C97 N10 H10 127.6 . . ?
C100 N10 H10 127.6 . . ?
C100 N10 C97 104.9(4) . . ?
C65 N11 H11 126.2 . . ?
C66 N11 H11 126.2 . . ?
C66 N11 C65 107.6(3) . . ?
N1 C1 C2 110.2(4) . . ?
N1 C1 C63 122.2(4) . . ?
C2 C1 C63 126.1(4) . . ?
C1 C2 C5 124.7(5) . . ?
C3 C2 C1 106.5(4) . . ?
C3 C2 C5 128.7(4) . . ?
C2 C3 C4 107.5(4) . . ?
C2 C3 C7 125.5(5) . . ?
C4 C3 C7 127.0(5) . . ?
N1 C4 C3 107.2(4) . . ?
N1 C4 C9 119.8(4) . . ?
C9 C4 C3 131.9(4) . . ?
C2 C5 H5A 108.7 . . ?
C2 C5 H5B 108.7 . . ?
C2 C5 C6 114.3(5) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.6 . . ?
C3 C7 H7B 109.6 . . ?
C3 C7 C8 110.2(6) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C100 119.9(4) . . ?
C10 C9 C4 121.8(4) . . ?
C10 C9 C100 117.9(4) . . ?
N2 C10 C11 106.8(4) . . ?
C9 C10 N2 121.0(4) . . ?
C9 C10 C11 132.0(4) . . ?
C10 C11 C14 129.0(4) . . ?
C12 C11 C10 107.5(3) . . ?
C12 C11 C14 123.5(4) . . ?
C11 C12 C13 107.2(4) . . ?
C11 C12 C16 127.1(4) . . ?
C13 C12 C16 125.6(4) . . ?
N2 C13 C12 110.3(4) . . ?
N2 C13 C18 125.2(3) . . ?
C12 C13 C18 124.5(4) . . ?
C11 C14 H14A 109.3 . . ?
C11 C14 H14B 109.3 . . ?
C11 C14 C15 111.5(4) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
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 . . ?
C12 C16 H16A 109.2 . . ?
C12 C16 H16B 109.2 . . ?
C12 C16 C17 112.0(4) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 121.2(4) . . ?
C29 C18 C13 118.2(4) . . ?
C29 C18 C19 120.5(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(4) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 133.4(4) . . ?
C20 C21 C28 119.6(4) . . ?
C28 C21 C22 107.0(3) . . ?
C23 C22 C21 134.8(4) . . ?
C23 C22 C27 119.3(3) . . ?
C27 C22 C21 105.9(3) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(4) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C30 120.1(3) . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 C30 120.3(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 H26 120.6 . . ?
N3 C27 C22 109.3(3) . . ?
N3 C27 C26 129.5(3) . . ?
C26 C27 C22 121.2(3) . . ?
N3 C28 C21 109.0(3) . . ?
N3 C28 C29 129.0(4) . . ?
C29 C28 C21 122.0(4) . . ?
C18 C29 H29 121.2 . . ?
C28 C29 C18 117.7(4) . . ?
C28 C29 H29 121.2 . . ?
N4 C30 C25 120.0(3) . . ?
N4 C30 C31 108.4(3) . . ?
C31 C30 C25 131.6(3) . . ?
C30 C31 C34 127.2(4) . . ?
C32 C31 C30 107.5(3) . . ?
C32 C31 C34 125.3(4) . . ?
C31 C32 C33 107.5(3) . . ?
C31 C32 C36 127.6(3) . . ?
C33 C32 C36 125.0(4) . . ?
N4 C33 C32 107.3(3) . . ?
N4 C33 C38 122.3(3) . . ?
C38 C33 C32 130.3(4) . . ?
C31 C34 H34A 109.0 . . ?
C31 C34 H34B 109.0 . . ?
C31 C34 C35 113.1(3) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 108.8 . . ?
C32 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C32 113.8(4) . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38 117.4 . . ?
C39 C38 C33 125.2(4) . . ?
C39 C38 H38 117.4 . . ?
N5 C39 C40 109.2(3) . . ?
C38 C39 N5 121.6(3) . . ?
C38 C39 C40 129.2(4) . . ?
C39 C40 C43 126.7(3) . . ?
C41 C40 C39 106.0(3) . . ?
C41 C40 C43 127.1(3) . . ?
C40 C41 C42 105.6(3) . . ?
C40 C41 C45 128.8(3) . . ?
C42 C41 C45 125.5(3) . . ?
N5 C42 C41 111.9(3) . . ?
N5 C42 C47 118.1(3) . . ?
C41 C42 C47 130.0(3) . . ?
C40 C43 H43A 108.9 . . ?
C40 C43 H43B 108.9 . . ?
C40 C43 C44 113.5(4) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.1 . . ?
C41 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C41 112.5(4) . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C42 119.9(3) . . ?
C48 C47 C68 122.4(3) . . ?
C68 C47 C42 117.5(3) . . ?
N6 C48 C49 107.8(3) . . ?
C47 C48 N6 120.1(3) . . ?
C47 C48 C49 131.6(3) . . ?
C48 C49 C52 129.5(4) . . ?
C50 C49 C48 107.0(3) . . ?
C50 C49 C52 123.5(3) . . ?
C49 C50 C51 107.6(3) . . ?
C49 C50 C54 126.0(4) . . ?
C51 C50 C54 126.2(4) . . ?
N6 C51 C50 109.5(3) . . ?
N6 C51 C56 124.2(3) . . ?
C50 C51 C56 124.9(3) . . ?
C49 C52 H52A 109.1 . . ?
C49 C52 H52B 109.1 . . ?
C49 C52 C53 112.4(3) . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.6 . . ?
C50 C54 H54B 109.6 . . ?
C50 C54 C55 110.5(4) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C51 114.9(3) . . ?
C67 C56 C51 124.0(4) . . ?
C67 C56 C57 120.3(4) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 C56 121.7(4) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 120.6 . . ?
C57 C58 C59 118.8(4) . . ?
C59 C58 H58 120.6 . . ?
C58 C59 C60 133.5(4) . . ?
C58 C59 C66 118.7(4) . . ?
C66 C59 C60 106.9(3) . . ?
C61 C60 C59 135.4(4) . . ?
C61 C60 C65 118.0(4) . . ?
C65 C60 C59 106.0(4) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.5(4) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.5(4) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C1 124.2(4) . . ?
C64 C63 C1 114.7(4) . . ?
C64 C63 C62 120.4(4) . . ?
C63 C64 H64 120.8 . . ?
C63 C64 C65 118.4(4) . . ?
C65 C64 H64 120.8 . . ?
N11 C65 C60 109.6(4) . . ?
N11 C65 C64 127.8(4) . . ?
C64 C65 C60 121.8(4) . . ?
N11 C66 C59 109.4(4) . . ?
N11 C66 C67 127.3(4) . . ?
C67 C66 C59 122.9(4) . . ?
C56 C67 C66 117.4(4) . . ?
C56 C67 H67 121.3 . . ?
C66 C67 H67 121.3 . . ?
N7 C68 C47 119.1(3) . . ?
N7 C68 C69 108.4(3) . . ?
C47 C68 C69 131.7(3) . . ?
C68 C69 C72 128.7(3) . . ?
C70 C69 C68 106.7(3) . . ?
C70 C69 C72 124.5(3) . . ?
C69 C70 C71 107.5(3) . . ?
C69 C70 C74 126.4(4) . . ?
C71 C70 C74 126.0(4) . . ?
N7 C71 C70 109.6(3) . . ?
N7 C71 C76 124.9(3) . . ?
C70 C71 C76 125.4(3) . . ?
C69 C72 H72A 109.0 . . ?
C69 C72 H72B 109.0 . . ?
C69 C72 C73 113.1(3) . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 108.9 . . ?
C70 C74 H74B 108.9 . . ?
C70 C74 C75 113.3(4) . . ?
H74A C74 H74B 107.7 . . ?
C75 C74 H74A 108.9 . . ?
C75 C74 H74B 108.9 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C71 119.9(3) . . ?
C87 C76 C71 120.1(3) . . ?
C87 C76 C77 119.6(3) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 C76 121.5(4) . . ?
C78 C77 H77 119.2 . . ?
C77 C78 H78 120.4 . . ?
C77 C78 C79 119.3(4) . . ?
C79 C78 H78 120.4 . . ?
C78 C79 C80 135.1(4) . . ?
C78 C79 C86 118.7(4) . . ?
C86 C79 C80 106.3(4) . . ?
C81 C80 C79 135.2(4) . . ?
C85 C80 C79 106.1(3) . . ?
C85 C80 C81 118.8(4) . . ?
C80 C81 H81 120.4 . . ?
C82 C81 C80 119.1(5) . . ?
C82 C81 H81 120.4 . . ?
C81 C82 H82 119.1 . . ?
C81 C82 C83 121.8(5) . . ?
C83 C82 H82 119.1 . . ?
C82 C83 C88 120.9(4) . . ?
C84 C83 C82 119.8(4) . . ?
C84 C83 C88 119.3(5) . . ?
C83 C84 H84 120.7 . . ?
C83 C84 C85 118.5(4) . . ?
C85 C84 H84 120.7 . . ?
N8 C85 C80 110.0(3) . . ?
N8 C85 C84 128.0(4) . . ?
C84 C85 C80 122.0(4) . . ?
N8 C86 C79 109.5(3) . . ?
N8 C86 C87 128.4(4) . . ?
C87 C86 C79 122.1(4) . . ?
C76 C87 C86 118.7(4) . . ?
C76 C87 H87 120.6 . . ?
C86 C87 H87 120.6 . . ?
N9 C88 C83 119.6(4) . . ?
N9 C88 C89 109.3(4) . . ?
C89 C88 C83 131.1(5) . . ?
C88 C89 C92 129.3(5) . . ?
C90 C89 C88 106.3(5) . . ?
C90 C89 C92 124.1(5) . . ?
C89 C90 C91 108.0(5) . . ?
C89 C90 C94 129.2(6) . . ?
C91 C90 C94 122.2(6) . . ?
N9 C91 C90 105.4(5) . . ?
N9 C91 C96 123.5(5) . . ?
C96 C91 C90 131.0(5) . . ?
C89 C92 H92A 109.3 . . ?
C89 C92 H92B 109.3 . . ?
H92A C92 H92B 107.9 . . ?
C93 C92 C89 111.7(6) . . ?
C93 C92 H92A 109.3 . . ?
C93 C92 H92B 109.3 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94A 109.0 . . ?
C90 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
C95 C94 C90 113.1(6) . . ?
C95 C94 H94A 109.0 . . ?
C95 C94 H94B 109.0 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C91 C96 H96 115.9 . . ?
C97 C96 C91 128.1(5) . . ?
C97 C96 H96 115.9 . . ?
N10 C97 C98 109.8(4) . . ?
C96 C97 N10 120.9(5) . . ?
C96 C97 C98 129.3(5) . . ?
C97 C98 C101 124.5(5) . . ?
C99 C98 C97 106.4(4) . . ?
C99 C98 C101 129.0(5) . . ?
C98 C99 C100 105.1(4) . . ?
C98 C99 C103 129.7(5) . . ?
C100 C99 C103 125.0(4) . . ?
N10 C100 C9 119.8(4) . . ?
N10 C100 C99 113.6(4) . . ?
C99 C100 C9 126.6(4) . . ?
C98 C101 H10A 109.4 . . ?
C98 C101 H10B 109.4 . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 C98 111.1(7) . . ?
C102 C101 H10A 109.4 . . ?
C102 C101 H10B 109.4 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10D 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C99 C103 H10F 108.3 . . ?
C99 C103 H10G 108.3 . . ?
H10F C103 H10G 107.4 . . ?
C104 C103 C99 116.1(7) . . ?
C104 C103 H10F 108.3 . . ?
C104 C103 H10G 108.3 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10I 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
F1 B1 N1 108.4(4) . . ?
F1 B1 N2 108.6(4) . . ?
F2 B1 F1 110.7(4) . . ?
F2 B1 N1 111.9(4) . . ?
F2 B1 N2 109.8(4) . . ?
N2 B1 N1 107.3(3) . . ?
F3 B2 N6 109.7(3) . . ?
F3 B2 N7 109.6(3) . . ?
F4 B2 F3 110.1(3) . . ?
F4 B2 N6 109.9(3) . . ?
F4 B2 N7 109.4(3) . . ?
N7 B2 N6 108.0(3) . . ?
C106 O1 H1 109.5 . . ?
C107 O2 H2 109.0 . . ?
O1 C106 H10K 109.5 . . ?
O1 C106 H10L 109.5 . . ?
O1 C106 H10M 109.5 . . ?
H10K C106 H10L 109.5 . . ?
H10K C106 H10M 109.5 . . ?
H10L C106 H10M 109.5 . . ?
O2 C107 H10N 109.5 . . ?
O2 C107 H10O 109.5 . . ?
O2 C107 H10P 109.5 . . ?
H10N C107 H10O 109.5 . . ?
H10N C107 H10P 109.5 . . ?
H10O C107 H10P 109.5 . . ?
C108 O3 H3A 110.5 . . ?
O3 C108 H10Q 109.5 . . ?
O3 C108 H10R 109.5 . . ?
O3 C108 H10S 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
H10Q C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C109 O4 H4 109.5 . . ?
O4 C109 H10T 109.5 . . ?
O4 C109 H10U 109.5 . . ?
O4 C109 H10V 109.5 . . ?
H10T C109 H10U 109.5 . . ?
H10T C109 H10V 109.5 . . ?
H10U C109 H10V 109.5 . . ?
C110 O5 H5C 109.5 . . ?
O5 C110 H11A 109.5 . . ?
O5 C110 H11B 109.5 . . ?
O5 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 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 C105 1.725(7) . ?
Cl2 C105 1.773(7) . ?
C105 H10W 0.9900 . ?
C105 H10X 0.9900 . ?
Cl3 C111 1.724(14) . ?
Cl4 C111 1.755(13) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
F1 B1 1.398(6) . ?
F2 B1 1.369(6) . ?
F3 B2 1.390(5) . ?
F4 B2 1.380(5) . ?
N1 C1 1.344(5) . ?
N1 C4 1.400(5) . ?
N1 B1 1.557(6) . ?
N2 C10 1.400(5) . ?
N2 C13 1.345(5) . ?
N2 B1 1.551(5) . ?
N3 H3 0.8800 . ?
N3 C27 1.376(5) . ?
N3 C28 1.389(5) . ?
N4 C30 1.372(5) . ?
N4 C33 1.383(5) . ?
N5 H5 0.8800 . ?
N5 C39 1.382(5) . ?
N5 C42 1.314(4) . ?
N6 C48 1.408(5) . ?
N6 C51 1.355(5) . ?
N6 B2 1.562(5) . ?
N7 C68 1.394(5) . ?
N7 C71 1.363(5) . ?
N7 B2 1.542(6) . ?
N8 H8 0.8800 . ?
N8 C85 1.362(5) . ?
N8 C86 1.389(5) . ?
N9 C88 1.357(6) . ?
N9 C91 1.391(6) . ?
N10 H10 0.8800 . ?
N10 C97 1.403(5) . ?
N10 C100 1.311(6) . ?
N11 H11 0.8800 . ?
N11 C65 1.389(6) . ?
N11 C66 1.380(5) . ?
C1 C2 1.412(6) . ?
C1 C63 1.492(6) . ?
C2 C3 1.397(7) . ?
C2 C5 1.494(7) . ?
C3 C4 1.427(7) . ?
C3 C7 1.503(6) . ?
C4 C9 1.406(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.576(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.384(6) . ?
C9 C100 1.478(5) . ?
C10 C11 1.446(6) . ?
C11 C12 1.372(6) . ?
C11 C14 1.515(6) . ?
C12 C13 1.413(5) . ?
C12 C16 1.501(6) . ?
C13 C18 1.482(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.543(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.404(6) . ?
C18 C29 1.398(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(5) . ?
C21 C22 1.447(5) . ?
C21 C28 1.403(5) . ?
C22 C23 1.382(5) . ?
C22 C27 1.420(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.410(5) . ?
C25 C26 1.396(5) . ?
C25 C30 1.468(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(5) . ?
C28 C29 1.390(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.407(5) . ?
C31 C32 1.395(6) . ?
C31 C34 1.505(5) . ?
C32 C33 1.425(5) . ?
C32 C36 1.505(6) . ?
C33 C38 1.398(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.548(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.503(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.381(5) . ?
C39 C40 1.453(5) . ?
C40 C41 1.381(5) . ?
C40 C43 1.490(5) . ?
C41 C42 1.446(5) . ?
C41 C45 1.507(5) . ?
C42 C47 1.485(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.516(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.501(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.384(5) . ?
C47 C68 1.408(5) . ?
C48 C49 1.441(5) . ?
C49 C50 1.376(6) . ?
C49 C52 1.501(5) . ?
C50 C51 1.430(5) . ?
C50 C54 1.502(5) . ?
C51 C56 1.487(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.523(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.521(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.421(6) . ?
C56 C67 1.385(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.376(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.406(6) . ?
C59 C60 1.437(6) . ?
C59 C66 1.407(6) . ?
C60 C61 1.397(6) . ?
C60 C65 1.411(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.367(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.410(6) . ?
C63 C64 1.377(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(6) . ?
C66 C67 1.399(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.420(5) . ?
C69 C70 1.395(5) . ?
C69 C72 1.506(5) . ?
C70 C71 1.404(6) . ?
C70 C74 1.509(5) . ?
C71 C76 1.489(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.523(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.528(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.395(6) . ?
C76 C87 1.386(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.390(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.394(6) . ?
C79 C80 1.448(5) . ?
C79 C86 1.398(5) . ?
C80 C81 1.409(6) . ?
C80 C85 1.406(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.382(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.413(7) . ?
C83 C84 1.385(7) . ?
C83 C88 1.488(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.406(5) . ?
C86 C87 1.391(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.441(7) . ?
C89 C90 1.396(8) . ?
C89 C92 1.498(8) . ?
C90 C91 1.477(8) . ?
C90 C94 1.517(7) . ?
C91 C96 1.417(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.445(9) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.413(10) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96 0.9500 . ?
C96 C97 1.378(8) . ?
C97 C98 1.475(8) . ?
C98 C99 1.348(7) . ?
C98 C101 1.533(8) . ?
C99 C100 1.476(6) . ?
C99 C103 1.506(8) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.424(9) . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C103 C104 1.505(12) . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
O1 H1 0.8400 . ?
O1 C106 1.427(8) . ?
O2 H2 0.83(11) . ?
O2 C107 1.394(7) . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
O3 H3A 0.8399 . ?
O3 C108 1.391(7) . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
O4 H4 0.8400 . ?
O4 C109 1.364(9) . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
O5 H5C 0.8400 . ?
O5 C110 1.420(13) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O3 0.88 2.05 2.878(5) 156.1 . yes
N5 H5 N4 0.88 2.10 2.688(4) 123.7 . yes
N8 H8 O1 0.88 2.02 2.723(5) 135.9 . yes
N10 H10 N9 0.88 2.25 2.820(6) 121.9 . yes
N11 H11 O4 0.88 1.95 2.807(7) 164.3 . yes
O1 H1 O2 0.84 1.83 2.671(6) 175.9 . yes
O2 H2 F3 0.83 2.06 2.739(5) 137.6 . yes
O5 H5C O4 0.84 1.96 2.759(10) 159.4 2_564 yes
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 C1 C2 C3 0.5(5) . . . . ?
N1 C1 C2 C5 -177.1(5) . . . . ?
N1 C1 C63 C62 70.5(6) . . . . ?
N1 C1 C63 C64 -99.6(5) . . . . ?
N1 C4 C9 C10 -1.8(7) . . . . ?
N1 C4 C9 C100 170.8(4) . . . . ?
N2 C10 C11 C12 1.6(5) . . . . ?
N2 C10 C11 C14 178.8(4) . . . . ?
N2 C13 C18 C19 -71.5(6) . . . . ?
N2 C13 C18 C29 113.1(5) . . . . ?
N3 C28 C29 C18 177.3(4) . . . . ?
N4 C30 C31 C32 -0.6(4) . . . . ?
N4 C30 C31 C34 178.9(4) . . . . ?
N4 C33 C38 C39 -4.5(6) . . . . ?
N5 C39 C40 C41 0.8(4) . . . . ?
N5 C39 C40 C43 -175.0(4) . . . . ?
N5 C42 C47 C48 -96.6(4) . . . . ?
N5 C42 C47 C68 77.8(4) . . . . ?
N6 C48 C49 C50 -2.0(4) . . . . ?
N6 C48 C49 C52 179.4(3) . . . . ?
N6 C51 C56 C57 -122.8(4) . . . . ?
N6 C51 C56 C67 47.2(6) . . . . ?
N7 C68 C69 C70 -1.2(4) . . . . ?
N7 C68 C69 C72 175.6(3) . . . . ?
N7 C71 C76 C77 -111.4(5) . . . . ?
N7 C71 C76 C87 75.9(5) . . . . ?
N8 C86 C87 C76 -178.4(4) . . . . ?
N9 C88 C89 C90 0.1(7) . . . . ?
N9 C88 C89 C92 173.1(6) . . . . ?
N9 C91 C96 C97 -3.2(15) . . . . ?
N10 C97 C98 C99 -4.3(8) . . . . ?
N10 C97 C98 C101 179.1(6) . . . . ?
N11 C66 C67 C56 170.7(4) . . . . ?
C1 N1 C4 C3 3.2(5) . . . . ?
C1 N1 C4 C9 -166.1(4) . . . . ?
C1 N1 B1 F1 -83.8(5) . . . . ?
C1 N1 B1 F2 38.6(6) . . . . ?
C1 N1 B1 N2 159.1(4) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
C1 C2 C3 C7 179.8(5) . . . . ?
C1 C2 C5 C6 73.7(8) . . . . ?
C1 C63 C64 C65 164.3(4) . . . . ?
C2 C1 C63 C62 -124.8(5) . . . . ?
C2 C1 C63 C64 65.1(6) . . . . ?
C2 C3 C4 N1 -2.9(5) . . . . ?
C2 C3 C4 C9 164.6(5) . . . . ?
C2 C3 C7 C8 -77.5(7) . . . . ?
C3 C2 C5 C6 -103.4(7) . . . . ?
C3 C4 C9 C10 -167.9(5) . . . . ?
C3 C4 C9 C100 4.7(8) . . . . ?
C4 N1 C1 C2 -2.3(5) . . . . ?
C4 N1 C1 C63 164.5(4) . . . . ?
C4 N1 B1 F1 91.7(4) . . . . ?
C4 N1 B1 F2 -145.9(4) . . . . ?
C4 N1 B1 N2 -25.4(6) . . . . ?
C4 C3 C7 C8 100.5(7) . . . . ?
C4 C9 C10 N2 -2.4(7) . . . . ?
C4 C9 C10 C11 171.6(5) . . . . ?
C4 C9 C100 N10 -91.2(6) . . . . ?
C4 C9 C100 C99 89.6(7) . . . . ?
C5 C2 C3 C4 179.0(5) . . . . ?
C5 C2 C3 C7 -2.7(9) . . . . ?
C7 C3 C4 N1 178.8(5) . . . . ?
C7 C3 C4 C9 -13.7(9) . . . . ?
C9 C10 C11 C12 -173.1(5) . . . . ?
C9 C10 C11 C14 4.1(8) . . . . ?
C10 N2 C13 C12 1.2(5) . . . . ?
C10 N2 C13 C18 -176.4(4) . . . . ?
C10 N2 B1 F1 -95.9(5) . . . . ?
C10 N2 B1 F2 143.0(4) . . . . ?
C10 N2 B1 N1 21.2(6) . . . . ?
C10 C9 C100 N10 81.7(7) . . . . ?
C10 C9 C100 C99 -97.6(6) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C10 C11 C12 C16 -176.5(4) . . . . ?
C10 C11 C14 C15 -100.0(6) . . . . ?
C11 C12 C13 N2 -0.2(5) . . . . ?
C11 C12 C13 C18 177.5(4) . . . . ?
C11 C12 C16 C17 93.4(6) . . . . ?
C12 C11 C14 C15 76.7(6) . . . . ?
C12 C13 C18 C19 111.3(5) . . . . ?
C12 C13 C18 C29 -64.2(6) . . . . ?
C13 N2 C10 C9 173.7(4) . . . . ?
C13 N2 C10 C11 -1.7(5) . . . . ?
C13 N2 B1 F1 80.7(5) . . . . ?
C13 N2 B1 F2 -40.5(6) . . . . ?
C13 N2 B1 N1 -162.3(4) . . . . ?
C13 C12 C16 C17 -81.4(6) . . . . ?
C13 C18 C19 C20 -174.0(4) . . . . ?
C13 C18 C29 C28 176.4(3) . . . . ?
C14 C11 C12 C13 -178.2(4) . . . . ?
C14 C11 C12 C16 6.2(7) . . . . ?
C16 C12 C13 N2 175.5(4) . . . . ?
C16 C12 C13 C18 -6.9(7) . . . . ?
C18 C19 C20 C21 -1.7(6) . . . . ?
C19 C18 C29 C28 0.9(6) . . . . ?
C19 C20 C21 C22 -178.6(4) . . . . ?
C19 C20 C21 C28 -0.2(6) . . . . ?
C20 C21 C22 C23 -4.1(8) . . . . ?
C20 C21 C22 C27 176.5(4) . . . . ?
C20 C21 C28 N3 -177.6(3) . . . . ?
C20 C21 C28 C29 2.5(6) . . . . ?
C21 C22 C23 C24 178.9(4) . . . . ?
C21 C22 C27 N3 2.2(4) . . . . ?
C21 C22 C27 C26 -178.1(3) . . . . ?
C21 C28 C29 C18 -2.9(6) . . . . ?
C22 C21 C28 N3 1.2(4) . . . . ?
C22 C21 C28 C29 -178.7(3) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C22 C27 N3 -177.3(3) . . . . ?
C23 C22 C27 C26 2.5(5) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C23 C24 C25 C30 -176.7(3) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C24 C25 C30 N4 145.9(4) . . . . ?
C24 C25 C30 C31 -33.9(6) . . . . ?
C25 C26 C27 N3 178.3(4) . . . . ?
C25 C26 C27 C22 -1.4(5) . . . . ?
C25 C30 C31 C32 179.3(4) . . . . ?
C25 C30 C31 C34 -1.2(7) . . . . ?
C26 C25 C30 N4 -31.7(5) . . . . ?
C26 C25 C30 C31 148.4(4) . . . . ?
C27 N3 C28 C21 0.2(4) . . . . ?
C27 N3 C28 C29 -180.0(4) . . . . ?
C27 C22 C23 C24 -1.8(5) . . . . ?
C28 N3 C27 C22 -1.5(4) . . . . ?
C28 N3 C27 C26 178.8(4) . . . . ?
C28 C21 C22 C23 177.3(4) . . . . ?
C28 C21 C22 C27 -2.1(4) . . . . ?
C29 C18 C19 C20 1.3(6) . . . . ?
C30 N4 C33 C32 -1.2(4) . . . . ?
C30 N4 C33 C38 174.5(4) . . . . ?
C30 C25 C26 C27 177.4(3) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C30 C31 C32 C36 -179.7(4) . . . . ?
C30 C31 C34 C35 98.5(5) . . . . ?
C31 C32 C33 N4 0.8(4) . . . . ?
C31 C32 C33 C38 -174.5(4) . . . . ?
C31 C32 C36 C37 -99.6(5) . . . . ?
C32 C31 C34 C35 -82.1(5) . . . . ?
C32 C33 C38 C39 170.2(4) . . . . ?
C33 N4 C30 C25 -178.8(3) . . . . ?
C33 N4 C30 C31 1.1(4) . . . . ?
C33 C32 C36 C37 80.9(5) . . . . ?
C33 C38 C39 N5 0.0(6) . . . . ?
C33 C38 C39 C40 -178.7(4) . . . . ?
C34 C31 C32 C33 -179.7(4) . . . . ?
C34 C31 C32 C36 0.8(7) . . . . ?
C36 C32 C33 N4 -179.6(4) . . . . ?
C36 C32 C33 C38 5.1(7) . . . . ?
C38 C39 C40 C41 179.7(4) . . . . ?
C38 C39 C40 C43 3.9(7) . . . . ?
C39 N5 C42 C41 0.0(4) . . . . ?
C39 N5 C42 C47 179.6(3) . . . . ?
C39 C40 C41 C42 -0.8(4) . . . . ?
C39 C40 C41 C45 176.7(4) . . . . ?
C39 C40 C43 C44 89.1(5) . . . . ?
C40 C41 C42 N5 0.5(4) . . . . ?
C40 C41 C42 C47 -179.0(4) . . . . ?
C40 C41 C45 C46 -88.4(5) . . . . ?
C41 C40 C43 C44 -85.9(5) . . . . ?
C41 C42 C47 C48 82.9(5) . . . . ?
C41 C42 C47 C68 -102.7(4) . . . . ?
C42 N5 C39 C38 -179.5(3) . . . . ?
C42 N5 C39 C40 -0.5(4) . . . . ?
C42 C41 C45 C46 88.6(5) . . . . ?
C42 C47 C48 N6 162.8(3) . . . . ?
C42 C47 C48 C49 -8.4(6) . . . . ?
C42 C47 C68 N7 -175.0(3) . . . . ?
C42 C47 C68 C69 16.5(5) . . . . ?
C43 C40 C41 C42 175.0(4) . . . . ?
C43 C40 C41 C45 -7.5(7) . . . . ?
C45 C41 C42 N5 -177.1(4) . . . . ?
C45 C41 C42 C47 3.4(6) . . . . ?
C47 C48 C49 C50 170.0(4) . . . . ?
C47 C48 C49 C52 -8.6(6) . . . . ?
C47 C68 C69 C70 168.2(4) . . . . ?
C47 C68 C69 C72 -15.0(6) . . . . ?
C48 N6 C51 C50 -5.9(4) . . . . ?
C48 N6 C51 C56 161.0(3) . . . . ?
C48 N6 B2 F3 -121.6(4) . . . . ?
C48 N6 B2 F4 117.1(4) . . . . ?
C48 N6 B2 N7 -2.3(5) . . . . ?
C48 C47 C68 N7 -0.8(5) . . . . ?
C48 C47 C68 C69 -169.3(3) . . . . ?
C48 C49 C50 C51 -1.5(4) . . . . ?
C48 C49 C50 C54 173.1(4) . . . . ?
C48 C49 C52 C53 92.8(5) . . . . ?
C49 C50 C51 N6 4.7(4) . . . . ?
C49 C50 C51 C56 -162.0(3) . . . . ?
C49 C50 C54 C55 -84.7(6) . . . . ?
C50 C49 C52 C53 -85.6(5) . . . . ?
C50 C51 C56 C57 42.0(5) . . . . ?
C50 C51 C56 C67 -148.0(4) . . . . ?
C51 N6 C48 C47 -168.2(3) . . . . ?
C51 N6 C48 C49 4.9(4) . . . . ?
C51 N6 B2 F3 59.4(5) . . . . ?
C51 N6 B2 F4 -61.9(5) . . . . ?
C51 N6 B2 N7 178.7(3) . . . . ?
C51 C50 C54 C55 89.0(5) . . . . ?
C51 C56 C57 C58 165.5(4) . . . . ?
C51 C56 C67 C66 -164.8(3) . . . . ?
C52 C49 C50 C51 177.2(3) . . . . ?
C52 C49 C50 C54 -8.2(6) . . . . ?
C54 C50 C51 N6 -169.9(4) . . . . ?
C54 C50 C51 C56 23.3(6) . . . . ?
C56 C57 C58 C59 0.2(6) . . . . ?
C57 C56 C67 C66 4.8(5) . . . . ?
C57 C58 C59 C60 -163.4(4) . . . . ?
C57 C58 C59 C66 4.2(6) . . . . ?
C58 C59 C60 C61 0.6(8) . . . . ?
C58 C59 C60 C65 171.0(4) . . . . ?
C58 C59 C66 N11 -176.7(3) . . . . ?
C58 C59 C66 C67 -4.3(6) . . . . ?
C59 C60 C61 C62 163.5(4) . . . . ?
C59 C60 C65 N11 2.2(4) . . . . ?
C59 C60 C65 C64 -167.9(4) . . . . ?
C59 C66 C67 C56 -0.2(6) . . . . ?
C60 C59 C66 N11 -6.0(4) . . . . ?
C60 C59 C66 C67 166.3(4) . . . . ?
C60 C61 C62 C63 1.5(6) . . . . ?
C61 C60 C65 N11 174.5(3) . . . . ?
C61 C60 C65 C64 4.5(6) . . . . ?
C61 C62 C63 C1 -164.7(4) . . . . ?
C61 C62 C63 C64 4.9(6) . . . . ?
C62 C63 C64 C65 -6.3(6) . . . . ?
C63 C1 C2 C3 -165.7(4) . . . . ?
C63 C1 C2 C5 16.7(8) . . . . ?
C63 C64 C65 N11 -166.5(4) . . . . ?
C63 C64 C65 C60 1.6(6) . . . . ?
C65 N11 C66 C59 7.4(4) . . . . ?
C65 N11 C66 C67 -164.5(4) . . . . ?
C65 C60 C61 C62 -6.0(6) . . . . ?
C66 N11 C65 C60 -5.9(5) . . . . ?
C66 N11 C65 C64 163.3(4) . . . . ?
C66 C59 C60 C61 -168.0(4) . . . . ?
C66 C59 C60 C65 2.3(4) . . . . ?
C67 C56 C57 C58 -4.9(6) . . . . ?
C68 N7 C71 C70 -0.3(4) . . . . ?
C68 N7 C71 C76 -178.4(3) . . . . ?
C68 N7 B2 F3 109.3(4) . . . . ?
C68 N7 B2 F4 -129.9(3) . . . . ?
C68 N7 B2 N6 -10.2(5) . . . . ?
C68 C47 C48 N6 -11.3(5) . . . . ?
C68 C47 C48 C49 177.5(3) . . . . ?
C68 C69 C70 C71 1.0(4) . . . . ?
C68 C69 C70 C74 -176.9(4) . . . . ?
C68 C69 C72 C73 -90.2(5) . . . . ?
C69 C70 C71 N7 -0.4(4) . . . . ?
C69 C70 C71 C76 177.6(3) . . . . ?
C69 C70 C74 C75 82.0(5) . . . . ?
C70 C69 C72 C73 86.1(5) . . . . ?
C70 C71 C76 C77 70.9(5) . . . . ?
C70 C71 C76 C87 -101.9(5) . . . . ?
C71 N7 C68 C47 -170.0(3) . . . . ?
C71 N7 C68 C69 0.9(4) . . . . ?
C71 N7 B2 F3 -68.0(5) . . . . ?
C71 N7 B2 F4 52.9(5) . . . . ?
C71 N7 B2 N6 172.5(3) . . . . ?
C71 C70 C74 C75 -95.5(5) . . . . ?
C71 C76 C77 C78 -173.9(4) . . . . ?
C71 C76 C87 C86 172.2(3) . . . . ?
C72 C69 C70 C71 -176.0(3) . . . . ?
C72 C69 C70 C74 6.1(6) . . . . ?
C74 C70 C71 N7 177.5(3) . . . . ?
C74 C70 C71 C76 -4.5(6) . . . . ?
C76 C77 C78 C79 2.2(7) . . . . ?
C77 C76 C87 C86 -0.6(6) . . . . ?
C77 C78 C79 C80 179.6(5) . . . . ?
C77 C78 C79 C86 -1.5(7) . . . . ?
C78 C79 C80 C81 -0.7(9) . . . . ?
C78 C79 C80 C85 179.9(5) . . . . ?
C78 C79 C86 N8 179.5(4) . . . . ?
C78 C79 C86 C87 -0.2(6) . . . . ?
C79 C80 C81 C82 -179.1(5) . . . . ?
C79 C80 C85 N8 -0.1(5) . . . . ?
C79 C80 C85 C84 179.1(4) . . . . ?
C79 C86 C87 C76 1.2(6) . . . . ?
C80 C79 C86 N8 -1.3(5) . . . . ?
C80 C79 C86 C87 179.0(4) . . . . ?
C80 C81 C82 C83 -0.1(9) . . . . ?
C81 C80 C85 N8 -179.7(4) . . . . ?
C81 C80 C85 C84 -0.4(7) . . . . ?
C81 C82 C83 C84 0.1(9) . . . . ?
C81 C82 C83 C88 -180.0(5) . . . . ?
C82 C83 C84 C85 -0.3(7) . . . . ?
C82 C83 C88 N9 158.6(6) . . . . ?
C82 C83 C88 C89 -21.8(10) . . . . ?
C83 C84 C85 N8 179.6(4) . . . . ?
C83 C84 C85 C80 0.4(6) . . . . ?
C83 C88 C89 C90 -179.6(6) . . . . ?
C83 C88 C89 C92 -6.6(11) . . . . ?
C84 C83 C88 N9 -21.5(8) . . . . ?
C84 C83 C88 C89 158.1(6) . . . . ?
C85 N8 C86 C79 1.2(5) . . . . ?
C85 N8 C86 C87 -179.1(4) . . . . ?
C85 C80 C81 C82 0.2(8) . . . . ?
C86 N8 C85 C80 -0.7(5) . . . . ?
C86 N8 C85 C84 -179.9(4) . . . . ?
C86 C79 C80 C81 -179.7(5) . . . . ?
C86 C79 C80 C85 0.9(5) . . . . ?
C87 C76 C77 C78 -1.1(7) . . . . ?
C88 N9 C91 C90 6.8(8) . . . . ?
C88 N9 C91 C96 -177.4(8) . . . . ?
C88 C83 C84 C85 179.8(4) . . . . ?
C88 C89 C90 C91 4.0(7) . . . . ?
C88 C89 C90 C94 175.7(6) . . . . ?
C88 C89 C92 C93 -65.3(8) . . . . ?
C89 C90 C91 N9 -6.6(8) . . . . ?
C89 C90 C91 C96 178.0(9) . . . . ?
C89 C90 C94 C95 -87.8(9) . . . . ?
C90 C89 C92 C93 106.6(7) . . . . ?
C90 C91 C96 C97 171.5(8) . . . . ?
C91 N9 C88 C83 175.2(6) . . . . ?
C91 N9 C88 C89 -4.5(8) . . . . ?
C91 C90 C94 C95 82.8(9) . . . . ?
C91 C96 C97 N10 -1.4(14) . . . . ?
C91 C96 C97 C98 176.0(8) . . . . ?
C92 C89 C90 C91 -169.4(6) . . . . ?
C92 C89 C90 C94 2.2(10) . . . . ?
C94 C90 C91 N9 -179.0(6) . . . . ?
C94 C90 C91 C96 5.7(13) . . . . ?
C96 C97 C98 C99 178.1(8) . . . . ?
C96 C97 C98 C101 1.5(13) . . . . ?
C97 N10 C100 C9 -177.8(5) . . . . ?
C97 N10 C100 C99 1.5(7) . . . . ?
C97 C98 C99 C100 4.8(8) . . . . ?
C97 C98 C99 C103 179.5(7) . . . . ?
C97 C98 C101 C102 65.8(9) . . . . ?
C98 C99 C100 N10 -4.3(8) . . . . ?
C98 C99 C100 C9 175.0(6) . . . . ?
C98 C99 C103 C104 -99.3(10) . . . . ?
C99 C98 C101 C102 -110.0(9) . . . . ?
C100 N10 C97 C96 179.4(7) . . . . ?
C100 N10 C97 C98 1.6(7) . . . . ?
C100 C9 C10 N2 -175.2(4) . . . . ?
C100 C9 C10 C11 -1.1(7) . . . . ?
C100 C99 C103 C104 74.5(10) . . . . ?
C101 C98 C99 C100 -178.8(7) . . . . ?
C101 C98 C99 C103 -4.1(14) . . . . ?
C103 C99 C100 N10 -179.3(7) . . . . ?
C103 C99 C100 C9 -0.1(11) . . . . ?
B1 N1 C1 C2 173.7(4) . . . . ?
B1 N1 C1 C63 -19.5(7) . . . . ?
B1 N1 C4 C3 -173.1(4) . . . . ?
B1 N1 C4 C9 17.6(6) . . . . ?
B1 N2 C10 C9 -9.2(6) . . . . ?
B1 N2 C10 C11 175.4(4) . . . . ?
B1 N2 C13 C12 -175.7(4) . . . . ?
B1 N2 C13 C18 6.7(7) . . . . ?
B2 N6 C48 C47 12.6(5) . . . . ?
B2 N6 C48 C49 -174.3(3) . . . . ?
B2 N6 C51 C50 173.2(3) . . . . ?
B2 N6 C51 C56 -19.9(6) . . . . ?
B2 N7 C68 C47 12.3(5) . . . . ?
B2 N7 C68 C69 -176.8(3) . . . . ?
B2 N7 C71 C70 177.3(3) . . . . ?
B2 N7 C71 C76 -0.7(6) . . . . ?
