#------------------------------------------------------------------------------
#$Date: 2020-02-21 01:44:09 +0200 (Fri, 21 Feb 2020) $
#$Revision: 248327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134206.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_4134206
loop_
_publ_author_name
'Guo, Qing-Hui'
'Jia, Manping'
'Liu, Zhichang'
'Qiu, Yunyan'
'Chen, Hongliang'
'Shen, Dengke'
'Zhang, Xuan'
'Tu, Qing'
'Ryder, Matthew R.'
'Chen, Haoyuan'
'Li, Peng'
'Xu, Yaobin'
'Li, Penghao'
'Chen, Zhijie'
'Shekhawat, Gajendra S.'
'Dravid, Vinayak P.'
'Snurr, Randall Q.'
'Philp, Douglas'
'Sue, Andrew C.-H.'
'Farha, Omar K.'
'Rolandi, Marco'
'Stoddart, J. Fraser'
_publ_section_title
;
 Single-Crystal Polycationic Polymers Obtained by
 Single-Crystal-to-Single-Crystal Photopolymerization.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13790
_journal_year                    2020
_chemical_formula_moiety         '3(B F4), 1.33(H2 O), C48 H45 N6'
_chemical_formula_sum            'C48 H47.67 B3 F12 N6 O1.33'
_chemical_formula_weight         990.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.308(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   58.143(2)
_cell_length_b                   11.9245(5)
_cell_length_c                   15.4738(7)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.43
_cell_measurement_theta_min      3.11
_cell_volume                     10481.8(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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      100.02
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23102
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        65.635
_diffrn_reflns_theta_max         65.635
_diffrn_reflns_theta_min         3.112
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0750 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.8358.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             4091
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         8803
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1423P)²+38.4170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2933
_refine_ls_wR_factor_ref         0.3034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7293
_reflns_number_total             8803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13790_si_001.cif
_cod_data_source_block           Monomer
_cod_original_cell_volume        10481.8(8)
_cod_database_code               4134206
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 B2-F6
 1.38 with sigma of 0.02
 F9-F10
 2.26 with sigma of 0.04
 F11-F13
 2.26 with sigma of 0.04
 F11-F14
 2.24 with sigma of 0.04
 F7-F5
 2.26 with sigma of 0.04
 F8-F5
 2.26 with sigma of 0.04
 F7-F8
 2.26 with sigma of 0.04
 B4-F17 \\sim B4-F18
 with sigma of 0.02
3. Others
 Sof(F13)=Sof(F11)=Sof(F14)=1-FVAR(1)
 Sof(F10)=Sof(F15)=Sof(F12)=FVAR(1)
 Fixed Sof: F17(0.5) F18(0.5) F19(0.5) F5(0.5) F8(0.5) F6(0.5) F7(0.5)
 O1(0.33333) H1A(0.33333) H1B(0.33333)
4.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
F17 F 0.5171(3) 1.1736(15) 0.3233(8) 0.172(5) Uani 0.5 1 d D . . A -1
F18 F 0.4963(4) 1.216(2) 0.3189(10) 0.215(9) Uani 0.5 1 d D . . A -1
F16 F 0.5000 1.0440(11) 0.2500 0.197(4) Uani 1 2 d S T P A .
F19 F 0.4802(3) 1.2034(19) 0.2783(15) 0.197(8) Uani 0.5 1 d . . . A -1
B4 B 0.5000 1.164(2) 0.2500 0.135(6) Uani 1 2 d DS T P . .
F10 F 0.38191(17) 0.2957(7) 0.3128(5) 0.110(4) Uani 0.505(11) 1 d D . . B 1
F13 F 0.40461(17) 0.3913(12) 0.1895(7) 0.134(5) Uani 0.495(11) 1 d D . . B 2
F15 F 0.40098(15) 0.2956(9) 0.1980(7) 0.108(4) Uani 0.505(11) 1 d . . . B 1
F11 F 0.4004(3) 0.4129(13) 0.3330(10) 0.110(5) Uani 0.495(11) 1 d D . . B 2
F9 F 0.37095(8) 0.3856(6) 0.2122(4) 0.169(3) Uani 1 1 d D . . . .
F12 F 0.4062(2) 0.4347(10) 0.2973(9) 0.093(4) Uani 0.505(11) 1 d . . . B 1
F14 F 0.40126(12) 0.2448(6) 0.2703(8) 0.099(4) Uani 0.495(11) 1 d D . . B 2
B3 B 0.39199(11) 0.3547(5) 0.2540(5) 0.0687(15) Uani 1 1 d . . . . .
F2 F 0.31237(4) 0.7319(2) -0.10922(16) 0.0523(6) Uani 1 1 d . . . . .
F4 F 0.34367(5) 0.8491(3) -0.0808(2) 0.0743(8) Uani 1 1 d . . . . .
F3 F 0.34634(5) 0.6788(2) -0.0158(2) 0.0754(9) Uani 1 1 d . . . . .
F1 F 0.32388(6) 0.8104(3) 0.02679(19) 0.0771(9) Uani 1 1 d . . . . .
B1 B 0.33157(8) 0.7678(4) -0.0456(3) 0.0466(10) Uani 1 1 d . . . . .
F5 F 0.2533(3) 0.8571(5) 0.0085(5) 0.137(4) Uani 0.5 1 d D . . C -1
F8 F 0.26126(13) 0.7293(7) -0.0778(5) 0.097(2) Uani 0.5 1 d D . . C -1
F6 F 0.2418(2) 0.8128(8) -0.0600(6) 0.126(3) Uani 0.5 1 d D . . C -1
F7 F 0.27273(15) 0.7634(17) 0.0500(7) 0.172(7) Uani 0.5 1 d D . . C -1
B2 B 0.2500 0.7500 0.0000 0.0409(13) Uani 1 2 d DS T P . .
O1 O 0.43453(13) 1.1302(8) 0.1879(6) 0.055(2) Uani 0.3333 1 d . . . . .
H1A H 0.4355 1.2021 0.1973 0.082 Uiso 0.3333 1 d G . . . .
H1B H 0.4340 1.1014 0.2391 0.082 Uiso 0.3333 1 d G . . . .
O2 O 0.37920(7) 0.6527(4) 0.5056(3) 0.0835(11) Uani 1 1 d . . . . .
H2A H 0.3641 0.6591 0.5016 0.125 Uiso 1 1 d G . . . .
H2B H 0.3851 0.6505 0.5621 0.125 Uiso 1 1 d G . . . .
N1 N 0.33428(6) 1.0964(3) 0.1824(2) 0.0462(8) Uani 1 1 d . . . . .
N2 N 0.17074(7) 1.1658(4) -0.0064(3) 0.0633(10) Uani 1 1 d . . . . .
N3 N 0.42124(7) 0.8488(5) 0.0130(3) 0.0827(15) Uani 1 1 d . . . . .
N4 N 0.58380(12) 0.8945(11) 0.0946(6) 0.163(4) Uani 1 1 d . . . . .
N5 N 0.35571(6) 0.6251(3) 0.2672(3) 0.0522(9) Uani 1 1 d . . . . .
N6 N 0.19956(7) 0.4022(3) 0.2155(3) 0.0633(10) Uani 1 1 d . . . . .
C1 C 0.37965(7) 0.7764(4) 0.2181(3) 0.0543(11) Uani 1 1 d . . . . .
C2 C 0.38778(7) 0.7703(4) 0.1398(3) 0.0588(12) Uani 1 1 d . . . . .
C3 C 0.38711(7) 0.8655(5) 0.0870(3) 0.0575(11) Uani 1 1 d . . . . .
C4 C 0.37824(7) 0.9657(4) 0.1115(3) 0.0568(11) Uani 1 1 d . . . . .
C5 C 0.36961(7) 0.9700(3) 0.1891(3) 0.0489(9) Uani 1 1 d . . . . .
C6 C 0.37017(7) 0.8767(4) 0.2427(3) 0.0461(9) Uani 1 1 d . . . . .
C7 C 0.37981(8) 0.6758(4) 0.2763(4) 0.0634(12) Uani 1 1 d . . . . .
H7A H 0.3859 0.6979 0.3387 0.076 Uiso 1 1 calc R . . . .
H7B H 0.3906 0.6187 0.2609 0.076 Uiso 1 1 calc R . . . .
C8 C 0.39666(10) 0.6598(5) 0.1124(5) 0.0882(19) Uani 1 1 d . . . . .
H8A H 0.4122 0.6437 0.1497 0.132 Uiso 1 1 calc GR . . . .
H8B H 0.3979 0.6640 0.0504 0.132 Uiso 1 1 calc GR . . . .
H8C H 0.3856 0.6000 0.1194 0.132 Uiso 1 1 calc GR . . . .
C9 C 0.39511(8) 0.8577(7) 0.0005(3) 0.0832(19) Uani 1 1 d . . . . .
H9A H 0.3877 0.7913 -0.0327 0.100 Uiso 1 1 calc R . . . .
H9B H 0.3896 0.9250 -0.0356 0.100 Uiso 1 1 calc R . . . .
C10 C 0.37713(12) 1.0694(6) 0.0557(4) 0.0868(17) Uani 1 1 d . . . . .
H10A H 0.3609 1.0819 0.0238 0.130 Uiso 1 1 calc GR . . . .
H10B H 0.3873 1.0600 0.0131 0.130 Uiso 1 1 calc GR . . . .
H10C H 0.3825 1.1341 0.0938 0.130 Uiso 1 1 calc GR . . . .
C11 C 0.36005(8) 1.0796(4) 0.2165(4) 0.0618(12) Uani 1 1 d . . . . .
H11A H 0.3634 1.0831 0.2819 0.074 Uiso 1 1 calc R . . . .
H11B H 0.3686 1.1422 0.1954 0.074 Uiso 1 1 calc R . . . .
C12 C 0.35953(8) 0.8794(5) 0.3240(3) 0.0627(12) Uani 1 1 d . . . . .
H12A H 0.3618 0.9540 0.3511 0.094 Uiso 1 1 calc GR . . . .
H12B H 0.3673 0.8231 0.3666 0.094 Uiso 1 1 calc GR . . . .
H12C H 0.3427 0.8628 0.3069 0.094 Uiso 1 1 calc GR . . . .
C13 C 0.33769(7) 0.6544(4) 0.2017(3) 0.0504(10) Uani 1 1 d . . . . .
H13 H 0.3403 0.7056 0.1577 0.060 Uiso 1 1 calc R . . . .
C14 C 0.31562(7) 0.6123(3) 0.1970(3) 0.0465(9) Uani 1 1 d . . . . .
H14 H 0.3030 0.6350 0.1506 0.056 Uiso 1 1 calc R . . . .
C15 C 0.31161(7) 0.5361(3) 0.2600(3) 0.0458(9) Uani 1 1 d . . . . .
C16 C 0.33089(8) 0.5041(3) 0.3250(3) 0.0537(10) Uani 1 1 d . . . . .
H16 H 0.3289 0.4503 0.3681 0.064 Uiso 1 1 calc R . . . .
C17 C 0.35252(8) 0.5489(4) 0.3276(3) 0.0577(11) Uani 1 1 d . . . . .
H17 H 0.3655 0.5261 0.3725 0.069 Uiso 1 1 calc R . . . .
C18 C 0.28823(7) 0.4907(3) 0.2616(3) 0.0458(9) Uani 1 1 d . . . . .
H18 H 0.2873 0.4354 0.3049 0.055 Uiso 1 1 calc R . . . .
C19 C 0.26838(7) 0.5209(3) 0.2074(3) 0.0498(10) Uani 1 1 d . . . . .
H19 H 0.2694 0.5753 0.1635 0.060 Uiso 1 1 calc R . . . .
C20 C 0.24491(7) 0.4771(3) 0.2098(3) 0.0476(9) Uani 1 1 d . . . . .
C21 C 0.22493(7) 0.5271(3) 0.1592(3) 0.0505(10) Uani 1 1 d . . . . .
H21 H 0.2264 0.5885 0.1216 0.061 Uiso 1 1 calc R . . . .
C22 C 0.20285(8) 0.4869(4) 0.1638(3) 0.0565(11) Uani 1 1 d . . . . .
H22 H 0.1894 0.5217 0.1282 0.068 Uiso 1 1 calc R . . . .
C23 C 0.21890(9) 0.3553(4) 0.2650(4) 0.0628(12) Uani 1 1 d . . . . .
H23 H 0.2168 0.2954 0.3031 0.075 Uiso 1 1 calc R . . . .
C24 C 0.24139(8) 0.3879(4) 0.2642(3) 0.0562(11) Uani 1 1 d . . . . .
H24 H 0.2544 0.3505 0.3001 0.067 Uiso 1 1 calc R . . . .
C25 C 0.43502(9) 0.9142(6) 0.0706(4) 0.0831(17) Uani 1 1 d . . . . .
H25 H 0.4282 0.9628 0.1069 0.100 Uiso 1 1 calc R . . . .
C26 C 0.45898(10) 0.9132(7) 0.0789(5) 0.093(2) Uani 1 1 d . . . . .
H26 H 0.4687 0.9614 0.1201 0.111 Uiso 1 1 calc R . . . .
C27 C 0.46908(12) 0.8406(8) 0.0262(6) 0.111(3) Uani 1 1 d . . . . .
C28 C 0.45389(14) 0.7735(10) -0.0345(7) 0.140(4) Uani 1 1 d . . . . .
H28 H 0.4600 0.7232 -0.0716 0.168 Uiso 1 1 calc R . . . .
C29 C 0.43033(12) 0.7807(9) -0.0402(6) 0.125(3) Uani 1 1 d . . . . .
H29 H 0.4200 0.7364 -0.0828 0.151 Uiso 1 1 calc R . . . .
C30 C 0.49425(15) 0.8338(10) 0.0293(8) 0.142(4) Uani 1 1 d . . . . .
H30 H 0.4991 0.7864 -0.0128 0.171 Uiso 1 1 calc R . . . .
C31 C 0.50988(13) 0.8841(10) 0.0819(6) 0.131(4) Uani 1 1 d . . . . .
H31 H 0.5049 0.9282 0.1257 0.157 Uiso 1 1 calc R . . . .
C32 C 0.53490(13) 0.8829(10) 0.0839(7) 0.134(4) Uani 1 1 d . . . . .
C33 C 0.54900(13) 0.9467(12) 0.1440(6) 0.151(5) Uani 1 1 d . . . . .
H33 H 0.5426 0.9891 0.1851 0.182 Uiso 1 1 calc R . . . .
C34 C 0.57336(13) 0.9515(14) 0.1464(6) 0.182(6) Uani 1 1 d . . . . .
H34 H 0.5827 0.9994 0.1888 0.218 Uiso 1 1 calc R . . . .
C35 C 0.57022(15) 0.8218(12) 0.0357(8) 0.161(5) Uani 1 1 d . . . . .
H35 H 0.5774 0.7754 -0.0009 0.193 Uiso 1 1 calc R . . . .
C36 C 0.54593(14) 0.8158(10) 0.0296(8) 0.141(4) Uani 1 1 d . . . . .
H36 H 0.5367 0.7658 -0.0116 0.169 Uiso 1 1 calc R . . . .
C37 C 0.32481(8) 1.1908(4) 0.2095(3) 0.0533(10) Uani 1 1 d . . . . .
H37 H 0.3347 1.2424 0.2470 0.064 Uiso 1 1 calc R . . . .
C38 C 0.30159(8) 1.2120(4) 0.1837(3) 0.0533(10) Uani 1 1 d . . . . .
H38 H 0.2953 1.2784 0.2036 0.064 Uiso 1 1 calc R . . . .
C39 C 0.28663(8) 1.1392(3) 0.1287(3) 0.0480(9) Uani 1 1 d . . . . .
C40 C 0.26167(8) 1.1646(4) 0.1047(3) 0.0490(9) Uani 1 1 d . . . . .
H40 H 0.2569 1.2359 0.1217 0.059 Uiso 1 1 calc R . . . .
C41 C 0.24493(8) 1.0975(4) 0.0613(3) 0.0526(10) Uani 1 1 d . . . . .
H41 H 0.2496 1.0265 0.0433 0.063 Uiso 1 1 calc R . . . .
C42 C 0.21957(8) 1.1247(4) 0.0388(3) 0.0495(10) Uani 1 1 d . . . . .
C43 C 0.20989(8) 1.2248(4) 0.0577(3) 0.0514(10) Uani 1 1 d . . . . .
H43 H 0.2198 1.2828 0.0867 0.062 Uiso 1 1 calc R . . . .
C44 C 0.18593(8) 1.2413(4) 0.0347(3) 0.0573(11) Uani 1 1 d . . . . .
H44 H 0.1799 1.3113 0.0493 0.069 Uiso 1 1 calc R . . . .
C45 C 0.17982(9) 1.0684(5) -0.0239(4) 0.0732(15) Uani 1 1 d . . . . .
H45 H 0.1693 1.0120 -0.0523 0.088 Uiso 1 1 calc R . . . .
C46 C 0.20388(9) 1.0437(5) -0.0029(3) 0.0650(12) Uani 1 1 d . . . . .
H46 H 0.2094 0.9725 -0.0170 0.078 Uiso 1 1 calc R . . . .
C47 C 0.29705(7) 1.0432(4) 0.1005(3) 0.0490(9) Uani 1 1 d . . . . .
H47 H 0.2877 0.9912 0.0617 0.059 Uiso 1 1 calc R . . . .
C48 C 0.32063(7) 1.0244(3) 0.1289(3) 0.0468(9) Uani 1 1 d . . . . .
H48 H 0.3274 0.9588 0.1101 0.056 Uiso 1 1 calc R . . . .
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'
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
F19 F18 B4 73.3(15) . . ?
F18 F19 B4 62.5(12) . . ?
F17 B4 F16 95.1(13) . . ?
F17 B4 F19 102.5(12) . . ?
F18 B4 F17 59.2(11) . . ?
F18 B4 F16 119.0(13) . . ?
F18 B4 F19 44.2(10) . . ?
F19 B4 F16 109.9(13) . . ?
F15 B3 F10 116.7(8) . . ?
F15 B3 F9 106.7(7) . . ?
F15 B3 F12 115.0(9) . . ?
F11 B3 F13 108.8(8) . . ?
F11 B3 F14 104.6(9) . . ?
F9 B3 F10 89.2(7) . . ?
F9 B3 F13 97.7(7) . . ?
F9 B3 F11 114.1(8) . . ?
F9 B3 F12 117.2(8) . . ?
F9 B3 F14 128.9(6) . . ?
F12 B3 F10 109.6(8) . . ?
F14 B3 F13 100.1(9) . . ?
F4 B1 F2 109.8(4) . . ?
F4 B1 F3 109.8(4) . . ?
F4 B1 F1 109.9(4) . . ?
F3 B1 F2 110.4(3) . . ?
F3 B1 F1 107.2(4) . . ?
F1 B1 F2 109.7(4) . . ?
F5 B2 F8 99.4(5) . . ?
F5 B2 F7 74.2(8) . . ?
F6 B2 F5 59.4(6) . . ?
F6 B2 F8 69.7(7) . . ?
F6 B2 F7 121.8(8) . . ?
F7 B2 F8 86.5(5) . . ?
H1A O1 H1B 104.5 . . ?
H2A O2 H2B 104.6 . . ?
C37 N1 C11 116.5(3) . . ?
C48 N1 C11 123.6(3) . . ?
C48 N1 C37 119.9(4) . . ?
C44 N2 C45 116.1(4) . . ?
C25 N3 C9 120.0(5) . . ?
C25 N3 C29 120.7(5) . . ?
C29 N3 C9 119.0(5) . . ?
C34 N4 C35 117.4(8) . . ?
C13 N5 C7 121.9(4) . . ?
C13 N5 C17 120.0(4) . . ?
C17 N5 C7 118.1(4) . . ?
C22 N6 C23 116.8(4) . . ?
C2 C1 C6 120.4(4) . . ?
C2 C1 C7 121.4(4) . . ?
C6 C1 C7 118.2(4) . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 C8 119.3(5) . . ?
C3 C2 C8 121.0(5) . . ?
C2 C3 C9 119.6(5) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 C9 119.8(5) . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 C10 121.7(5) . . ?
C5 C4 C10 119.0(5) . . ?
C4 C5 C11 119.4(4) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 C11 119.3(4) . . ?
C1 C6 C12 119.8(4) . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 C12 121.3(4) . . ?
N5 C7 H7A 109.1 . . ?
N5 C7 H7B 109.1 . . ?
C1 C7 N5 112.3(3) . . ?
C1 C7 H7A 109.1 . . ?
C1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C3 112.7(4) . . ?
N3 C9 H9A 109.1 . . ?
N3 C9 H9B 109.1 . . ?
C3 C9 H9A 109.1 . . ?
C3 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C5 114.7(3) . . ?
N1 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C5 C11 H11A 108.6 . . ?
C5 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13 119.4 . . ?
N5 C13 C14 121.3(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 117.2(4) . . ?
C14 C15 C18 123.2(4) . . ?
C16 C15 C18 119.6(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
N5 C17 C16 120.6(4) . . ?
N5 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C15 C18 H18 117.4 . . ?
C19 C18 C15 125.1(4) . . ?
C19 C18 H18 117.4 . . ?
C18 C19 H19 117.4 . . ?
C18 C19 C20 125.2(4) . . ?
C20 C19 H19 117.4 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 C24 117.0(4) . . ?
C24 C20 C19 122.8(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
N6 C22 C21 123.2(4) . . ?
N6 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
N6 C23 H23 117.8 . . ?
N6 C23 C24 124.3(5) . . ?
C24 C23 H23 117.8 . . ?
C20 C24 H24 120.5 . . ?
C23 C24 C20 119.0(5) . . ?
C23 C24 H24 120.5 . . ?
N3 C25 H25 119.5 . . ?
N3 C25 C26 121.1(6) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(7) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C30 123.9(9) . . ?
C28 C27 C26 117.5(6) . . ?
C28 C27 C30 118.5(9) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(8) . . ?
C29 C28 H28 120.2 . . ?
N3 C29 C28 121.5(8) . . ?
N3 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C27 C30 H30 117.1 . . ?
C31 C30 C27 125.9(11) . . ?
C31 C30 H30 117.1 . . ?
C30 C31 H31 116.5 . . ?
C30 C31 C32 127.0(11) . . ?
C32 C31 H31 116.5 . . ?
C33 C32 C31 118.2(11) . . ?
C33 C32 C36 116.6(8) . . ?
C36 C32 C31 125.1(11) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(12) . . ?
C34 C33 H33 119.8 . . ?
N4 C34 C33 124.2(13) . . ?
N4 C34 H34 117.9 . . ?
C33 C34 H34 117.9 . . ?
N4 C35 H35 119.8 . . ?
N4 C35 C36 120.4(12) . . ?
C36 C35 H35 119.8 . . ?
C32 C36 H36 119.6 . . ?
C35 C36 C32 120.8(12) . . ?
C35 C36 H36 119.6 . . ?
N1 C37 H37 119.7 . . ?
C38 C37 N1 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.5(4) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 119.3(4) . . ?
C38 C39 C47 116.4(4) . . ?
C47 C39 C40 124.3(4) . . ?
C39 C40 H40 116.9 . . ?
C41 C40 C39 126.1(4) . . ?
C41 C40 H40 116.9 . . ?
C40 C41 H41 117.4 . . ?
C40 C41 C42 125.1(4) . . ?
C42 C41 H41 117.4 . . ?
C43 C42 C41 124.9(4) . . ?
C43 C42 C46 116.3(4) . . ?
C46 C42 C41 118.7(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
N2 C44 C43 124.1(5) . . ?
N2 C44 H44 118.0 . . ?
C43 C44 H44 118.0 . . ?
N2 C45 H45 118.0 . . ?
N2 C45 C46 124.0(5) . . ?
C46 C45 H45 118.0 . . ?
C42 C46 C45 119.1(5) . . ?
C42 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C39 C47 H47 119.9 . . ?
C48 C47 C39 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
N1 C48 C47 121.3(4) . . ?
N1 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
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
F17 B4 1.347(12) . ?
F18 F19 1.019(19) . ?
F18 B4 1.295(16) . ?
F16 B4 1.43(2) . ?
F19 B4 1.398(18) . ?
F10 B3 1.377(10) . ?
F13 B3 1.427(12) . ?
F15 B3 1.308(11) . ?
F11 B3 1.401(16) . ?
F9 B3 1.309(8) . ?
F12 B3 1.344(13) . ?
F14 B3 1.418(9) . ?
F2 B1 1.389(5) . ?
F4 B1 1.376(6) . ?
F3 B1 1.381(6) . ?
F1 B1 1.388(5) . ?
F5 B2 1.294(6) . ?
F8 B2 1.508(6) . ?
F6 B2 1.208(7) . ?
F7 B2 1.391(8) . ?
O1 H1A 0.8699 . ?
O1 H1B 0.8700 . ?
O2 H2A 0.8697 . ?
O2 H2B 0.8697 . ?
N1 C11 1.492(6) . ?
N1 C37 1.357(5) . ?
N1 C48 1.331(5) . ?
N2 C44 1.325(6) . ?
N2 C45 1.328(7) . ?
N3 C9 1.494(6) . ?
N3 C25 1.319(8) . ?
N3 C29 1.343(9) . ?
N4 C34 1.296(15) . ?
N4 C35 1.378(17) . ?
N5 C7 1.505(6) . ?
N5 C13 1.340(5) . ?
N5 C17 1.344(6) . ?
N6 C22 1.328(6) . ?
N6 C23 1.340(7) . ?
C1 C2 1.393(7) . ?
C1 C6 1.403(6) . ?
C1 C7 1.498(7) . ?
C2 C3 1.394(7) . ?
C2 C8 1.509(7) . ?
C3 C4 1.386(7) . ?
C3 C9 1.512(7) . ?
C4 C5 1.398(6) . ?
C4 C10 1.501(8) . ?
C5 C6 1.384(6) . ?
C5 C11 1.515(6) . ?
C6 C12 1.516(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.366(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(6) . ?
C15 C16 1.390(6) . ?
C15 C18 1.468(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.324(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.470(6) . ?
C20 C21 1.390(6) . ?
C20 C24 1.398(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.367(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.372(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(11) . ?
C27 C28 1.396(13) . ?
C27 C30 1.456(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.357(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.238(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.449(10) . ?
C32 C33 1.338(16) . ?
C32 C36 1.410(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.410(10) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.397(11) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.348(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(6) . ?
C39 C40 1.451(6) . ?
C39 C47 1.408(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.326(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.477(6) . ?
C42 C43 1.377(6) . ?
C42 C46 1.389(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.398(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.366(6) . ?
C48 H48 0.9500 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.590 781.6 113.0 ?
2 0.500 0.500 -0.846 781.6 113.0 ?
