#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:21:30 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247574.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_7247574
loop_
_publ_author_name
'Zhou, Hai-Jie'
'Yao, Yi-Ping'
'Zhang, Tonghui'
'Chen, Biao'
'Wang, Xu'
'Zhao, Hang'
'Zeng, Jie'
'Chen, Jian-Ai'
'Xiao, Xiao'
'Chen, Fen-Er'
_publ_section_title
;
 New conformationally flexible and recyclable aryl iodine catalysts from
 an inexpensive chiral source for asymmetric oxidations
;
_journal_issue                   24
_journal_name_full               'Green Chemistry'
_journal_page_first              10447
_journal_page_last               10457
_journal_paper_doi               10.1039/D3GC02429F
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C56 H60 I N4 O8 Si2'
_chemical_formula_sum            'C56 H61 I N4 O8 Si2'
_chemical_formula_weight         1101.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-14 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.216(9)
_cell_length_b                   13.252(2)
_cell_length_c                   14.528(3)
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      26.276
_cell_measurement_theta_min      2.535
_cell_volume                     5432(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'zju Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            94001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.159
_diffrn_reflns_theta_min         2.012
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0934 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.8893.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 4425 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         15884
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0439
_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/[\s^2^(Fo^2^)+(0.0543P)^2^+2.2604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                11790
_reflns_number_total             15884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3gc02429f2.cif
_cod_data_source_block           mo_230103_zhj_nh2_0m
_cod_depositor_comments
'Adding full bibliography for 7247573--7247574.cif.'
_cod_database_code               7247574
_shelx_shelxl_version_number     2019/2
_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   0.820
_shelx_estimated_absorpt_t_min   0.733
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H3A-H1A_$1
 2.2 with sigma of 0.001
 C7-C26 \\sim C7-C26A
 with sigma of 0.02
 C31-C26 \\sim C31A-C26A
 with sigma of 0.02
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 O3-N2 \\sim O3A-N2A
 with sigma of 0.02
 C7-C31 \\sim C7-C31A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C31-C27 \\sim C31A-C27A
 with sigma of 0.04
 C31-C29 \\sim C31A-C29A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C30-C28 \\sim C30A-C28A
 with sigma of 0.04
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C29-N2 \\sim C29A-N2A
 with sigma of 0.02
 C26-C30 \\sim C26A-C30A
 with sigma of 0.04
 O2-N2 \\sim O2A-N2A
 with sigma of 0.02
 C30-N2 \\sim C30A-N2A
 with sigma of 0.04
 C29-O2 \\sim C29A-O2A
 with sigma of 0.04
 C7-C27 \\sim C7-C27A
 with sigma of 0.04
 O3-C29 \\sim O3A-C29A
 with sigma of 0.04
 O3-O2 \\sim O3A-O2A
 with sigma of 0.04
 C28-N2 \\sim C28A-N2A
 with sigma of 0.04
 C39-C43 \\sim C39A-C43A
 with sigma of 0.04
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C39-C44 \\sim C39A-C44A
 with sigma of 0.02
 Si2-C39 \\sim Si2-C39A
 with sigma of 0.02
 Si2-C44 \\sim Si2-C44A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 Si2-C40 \\sim Si2-C40A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C40-C44 \\sim C40A-C44A
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C42-C44 \\sim C42A-C44A
 with sigma of 0.04
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 O8-N4 \\sim O8A-N4A
 with sigma of 0.02
 C54-O7 \\sim C54-O7A
 with sigma of 0.04
 O8-O7 \\sim O8A-O7A
 with sigma of 0.04
 N4-O7 \\sim N4A-O7A
 with sigma of 0.02
 N4-C54 \\sim N4A-C54
 with sigma of 0.02
 O8-C54 \\sim O8A-C54
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C7 \\sim O2 \\sim O3 \\sim N2 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30
\\sim C31 \\sim O2A \\sim O3A \\sim N2A \\sim C26A \\sim C27A \\sim C28A \\sim
C29A \\sim C30A \\sim C31A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Si2 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C39A
\\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C54 \\sim O7 \\sim O8 \\sim N4 \\sim O7A \\sim O8A \\sim N4A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(O2A)=Sof(O3A)=Sof(N2A)=Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=1-FVAR(1)
 Sof(O2)=Sof(O3)=Sof(N2)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=FVAR(1)
 Sof(C39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=1-FVAR(2)
 Sof(C39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=
 Sof(H43)=Sof(C44)=Sof(H44)=FVAR(2)
 Sof(O7A)=Sof(O8A)=Sof(N4A)=1-FVAR(3)
 Sof(O7)=Sof(O8)=Sof(N4)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C32(H32), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C34(H34A,H34B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C55(H55), C56(H56), C27(H27),
 C28(H28), C30(H30), C31(H31), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C27A(H27A), C28A(H28A), C30A(H30A), C31A(H31A), C40A(H40A), C41A(H41A),
 C42A(H42A), C43A(H43A), C44A(H44A)
5.d X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3A,H3B)
5.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_shelx_res_file
;
TITL mo_230103_zhj_nh2_0m_a.res in P2(1)2(1)2
    mo_230103_zhj_nh2_0m.res
    created by SHELXL-2019/2 at 13:30:14 on 04-Jan-2023
REM Old TITL Integration of 230103_ZHJ_NH2
REM SHELXT solution in P2(1)2(1)2: R1 0.123, Rweak 0.036, Alpha 0.006
REM <I/s> 1.754 for 24 systematic absences, Orientation a'=c, b'=a, c'=b
REM Flack x = 0.028 ( 0.005 ) from 4152 Parsons' quotients
REM Formula found by SHELXT: C3 I N7 O5 Si2
CELL 0.71073 28.2162 13.2516 14.5281 90 90 90
ZERR 4 0.0092 0.0023 0.0026 0 0 0
LATT -1
SYMM -X,-Y,+Z
SYMM 0.5-X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H I N O Si
UNIT 224 244 4 16 32 8
EQIV $1 +X,+Y,-1+Z
SADI C7 C26 C7 C26A
SADI C31 C26 C31A C26A
SADI C31 C30 C31A C30A
SADI O3 N2 O3A N2A
SADI 0.04 C7 C31 C7 C31A
SADI 0.04 C27 C29 C27A C29A
SADI 0.04 C31 C27 C31A C27A
SADI 0.04 C31 C29 C31A C29A
SADI C26 C27 C26A C27A
SIMU 0.02 0.04 2 C7 O2 O3 N2 C26 > C31 O2A O3A N2A C26A > C31A
SADI C30 C29 C30A C29A
SADI 0.04 C26 C28 C26A C28A
SADI 0.04 C30 C28 C30A C28A
SADI C27 C28 C27A C28A
SADI C29 C28 C29A C28A
SADI C29 N2 C29A N2A
SADI 0.04 C26 C30 C26A C30A
SADI O2 N2 O2A N2A
SADI 0.04 C30 N2 C30A N2A
SADI 0.04 C29 O2 C29A O2A
SADI 0.04 C7 C27 C7 C27A
SADI 0.04 O3 C29 O3A C29A
SADI 0.04 O3 O2 O3A O2A
SADI 0.04 C28 N2 C28A N2A
SADI 0.04 C39 C43 C39A C43A
SIMU 0.01 0.02 2 Si2 C39 > C44 C39A > C44A
SADI C39 C40 C39A C40A
SADI C39 C44 C39A C44A
SADI Si2 C39 Si2 C39A
SADI 0.04 Si2 C44 Si2 C44A
SADI 0.04 C40 C42 C40A C42A
SADI C41 C42 C41A C42A
SADI C40 C41 C40A C41A
SADI 0.04 Si2 C40 Si2 C40A
SADI 0.04 C39 C41 C39A C41A
SADI 0.04 C40 C44 C40A C44A
SADI 0.04 C41 C43 C41A C43A
SADI C42 C43 C42A C43A
SADI 0.04 C42 C44 C42A C44A
SADI C43 C44 C43A C44A
SADI O8 N4 O8A N4A
SADI 0.04 C54 O7 C54 O7A
SADI 0.04 O8 O7 O8A O7A
SIMU 0.01 0.02 2 C54 O7 O8 N4 O7A O8A N4A
SADI N4 O7 N4A O7A
SADI N4 C54 N4A C54
SADI 0.04 O8 C54 O8A C54
DFIX 2.2 0.001 H3a H1a_$1

L.S. 10
PLAN  13
SIZE 0.3 0.32 0.48
TEMP -103.15
CONF
BOND
list 4
MORE -1
HTAB
BOND $H
fmap 2 53
acta
OMIT 1 2 2
REM <olex2.extras>
REM <HklSrc "%.\\mo_230103_ZHJ_NH2_0m.hkl">
REM </olex2.extras>

WGHT    0.054300    2.260400
FVAR       0.20052   0.57350   0.44663   0.63850
I1    3    0.741867    0.329212    0.285319    11.00000    0.06309    0.04543 =
         0.05487    0.00253   -0.00255   -0.00917
SI1   6    0.622127    0.519105    0.610472    11.00000    0.03389    0.03996 =
         0.05751   -0.00113    0.00501   -0.00296
SI2   6    0.868318    0.483117   -0.073337    11.00000    0.02769    0.04987 =
         0.06814   -0.01500    0.00353   -0.00354
O1    5    0.680588    0.523180    0.606742    11.00000    0.03577    0.04848 =
         0.05767    0.00481    0.00245   -0.00247
O4    5    0.759838    0.490065    0.434767    11.00000    0.05626    0.05976 =
         0.03578    0.00336    0.00028   -0.02074
O5    5    0.735028    0.469017    0.117588    11.00000    0.05136    0.04117 =
         0.03826   -0.00471   -0.00913    0.00886
O6    5    0.809843    0.474275   -0.071746    11.00000    0.02851    0.04246 =
         0.07015   -0.00676    0.00424   -0.00122
N1    4    0.772904    0.521901    0.681980    11.00000    0.07704    0.17357 =
         0.03802    0.01059   -0.02204   -0.01242
AFIX  93
H1A   2    0.750969    0.533578    0.723701    11.00000   -1.20000
H1B   2    0.802109    0.542990    0.691018    11.00000   -1.20000
AFIX   0
N3    4    0.715243    0.429272   -0.125897    11.00000    0.04012    0.14421 =
         0.04648   -0.03484   -0.00117   -0.00056
AFIX  93
H3A   2    0.734823    0.418862   -0.172079    11.00000   -1.20000
H3B   2    0.685560    0.445817   -0.136748    11.00000   -1.20000
AFIX   0
C1    1    0.747884    0.486234    0.275782    11.00000    0.02301    0.03997 =
         0.04174   -0.00247    0.00069   -0.00117
C2    1    0.756879    0.543872    0.354315    11.00000    0.02781    0.05295 =
         0.03848    0.00210   -0.00006   -0.00687
C3    1    0.762151    0.646684    0.346918    11.00000    0.04320    0.05242 =
         0.03793   -0.00331   -0.00518   -0.00371
AFIX  43
H3    2    0.768878    0.686092    0.399957    11.00000   -1.20000
AFIX   0
C4    1    0.757542    0.693010    0.260666    11.00000    0.05844    0.03950 =
         0.05057   -0.00220   -0.01874    0.00156
AFIX  43
H4    2    0.761154    0.764058    0.255467    11.00000   -1.20000
AFIX   0
C5    1    0.747767    0.636160    0.182882    11.00000    0.06050    0.04421 =
         0.03820   -0.00110   -0.01290    0.00941
AFIX  43
H5    2    0.744441    0.668211    0.124749    11.00000   -1.20000
AFIX   0
C6    1    0.742879    0.532853    0.190137    11.00000    0.03120    0.04443 =
         0.03799   -0.00704   -0.00502    0.00367
C7    1    0.773146    0.541103    0.518197    11.00000    0.03261    0.06024 =
         0.03470   -0.00069   -0.00120   -0.00609
C8    1    0.760719    0.466978    0.596900    11.00000    0.03609    0.07148 =
         0.04276    0.01222   -0.00225    0.00673
AFIX  13
H8    2    0.781057    0.405440    0.591708    11.00000   -1.20000
AFIX   0
C9    1    0.709482    0.436713    0.592916    11.00000    0.03896    0.05084 =
         0.04670    0.01103   -0.00001    0.00544
AFIX  23
H9A   2    0.702363    0.406207    0.532268    11.00000   -1.20000
H9B   2    0.702765    0.385895    0.641133    11.00000   -1.20000
AFIX   0
C10   1    0.604205    0.652789    0.639955    11.00000    0.04293    0.04501 =
         0.13164   -0.01501   -0.00421   -0.00012
C11   1    0.628311    0.685348    0.730420    11.00000    0.07484    0.08151 =
         0.17974   -0.07268   -0.02456   -0.00014
AFIX 137
H11A  2    0.615419    0.645764    0.781603    11.00000   -1.50000
H11B  2    0.622304    0.757201    0.741313    11.00000   -1.50000
H11C  2    0.662535    0.673779    0.725857    11.00000   -1.50000
AFIX   0
C12   1    0.549803    0.659683    0.649800    11.00000    0.05238    0.07211 =
         0.18102   -0.04648   -0.00791    0.01731
AFIX 137
H12A  2    0.535039    0.652369    0.589108    11.00000   -1.50000
H12B  2    0.541249    0.725323    0.676058    11.00000   -1.50000
H12C  2    0.538599    0.605730    0.690481    11.00000   -1.50000
AFIX   0
C13   1    0.620909    0.722043    0.562746    11.00000    0.10669    0.04044 =
         0.18751    0.02712   -0.00499   -0.00158
AFIX 137
H13A  2    0.655608    0.721209    0.559892    11.00000   -1.50000
H13B  2    0.609947    0.790982    0.574697    11.00000   -1.50000
H13C  2    0.607915    0.698470    0.504001    11.00000   -1.50000
AFIX   0
C14   1    0.602196    0.421635    0.694839    11.00000    0.04424    0.06014 =
         0.05001    0.00008    0.00322   -0.01191
C15   1    0.604072    0.320291    0.668406    11.00000    0.11236    0.05959 =
         0.06079    0.01015    0.00218   -0.01710
AFIX  43
H15   2    0.614609    0.303730    0.608166    11.00000   -1.20000
AFIX   0
C16   1    0.591009    0.243604    0.727567    11.00000    0.15789    0.08298 =
         0.12259    0.04504   -0.03004   -0.04983
AFIX  43
H16   2    0.593293    0.175571    0.707434    11.00000   -1.20000
AFIX   0
C17   1    0.575055    0.263126    0.813420    11.00000    0.10819    0.16213 =
         0.09439    0.06562   -0.02264   -0.06703
AFIX  43
H17   2    0.564446    0.210053    0.852252    11.00000   -1.20000
AFIX   0
C18   1    0.574539    0.358893    0.842490    11.00000    0.08859    0.22047 =
         0.05374    0.03577    0.00910   -0.05296
AFIX  43
H18   2    0.565381    0.373027    0.904080    11.00000   -1.20000
AFIX   0
C19   1    0.587095    0.438450    0.784707    11.00000    0.07497    0.13198 =
         0.05752   -0.00600    0.01450   -0.02905
AFIX  43
H19   2    0.585305    0.505666    0.807175    11.00000   -1.20000
AFIX   0
C20   1    0.600890    0.480111    0.493296    11.00000    0.03861    0.04515 =
         0.05357    0.00706   -0.00274    0.00438
C21   1    0.556849    0.436249    0.478961    11.00000    0.05148    0.05622 =
         0.06746    0.00155   -0.00152   -0.00661
AFIX  43
H21   2    0.536833    0.424361    0.530411    11.00000   -1.20000
AFIX   0
C22   1    0.541085    0.409170    0.391859    11.00000    0.06221    0.05924 =
         0.09302   -0.00185   -0.02292   -0.00097
AFIX  43
H22   2    0.510629    0.379813    0.384118    11.00000   -1.20000
AFIX   0
C23   1    0.569800    0.425106    0.317056    11.00000    0.07640    0.09951 =
         0.06079    0.00594   -0.02317    0.02052
AFIX  43
H23   2    0.559429    0.406100    0.257310    11.00000   -1.20000
AFIX   0
C24   1    0.613525    0.468545    0.328711    11.00000    0.06212    0.16952 =
         0.05066    0.02422   -0.00502    0.00883
AFIX  43
H24   2    0.633310    0.480042    0.276852    11.00000   -1.20000
AFIX   0
C25   1    0.629065    0.495918    0.416433    11.00000    0.04209    0.11532 =
         0.05557    0.02840   -0.00256    0.00309
AFIX  43
H25   2    0.659433    0.525860    0.423598    11.00000   -1.20000
AFIX   0
C32   1    0.722871    0.509581    0.028443    11.00000    0.03476    0.04703 =
         0.03401   -0.00428   -0.00208   -0.00028
AFIX  13
H32   2    0.744918    0.565964    0.012336    11.00000   -1.20000
AFIX   0
C33   1    0.730976    0.419720   -0.037086    11.00000    0.03404    0.05218 =
         0.04272   -0.01222    0.00373   -0.00913
AFIX  13
H33   2    0.713457    0.361236   -0.009986    11.00000   -1.20000
AFIX   0
C34   1    0.783158    0.390813   -0.036793    11.00000    0.03559    0.04085 =
         0.06011   -0.00971    0.00369   -0.00214
AFIX  23
H34A  2    0.793507    0.374600    0.026618    11.00000   -1.20000
H34B  2    0.788282    0.330587   -0.075866    11.00000   -1.20000
AFIX   0
C35   1    0.881338    0.618491   -0.105383    11.00000    0.04537    0.05846 =
         0.06196   -0.00187   -0.00159   -0.01368
C36   1    0.866154    0.639874   -0.205158    11.00000    0.10066    0.09243 =
         0.07981    0.01668   -0.02580   -0.02345
AFIX 137
H36A  2    0.881085    0.590694   -0.246354    11.00000   -1.50000
H36B  2    0.876088    0.708124   -0.222547    11.00000   -1.50000
H36C  2    0.831612    0.634428   -0.210156    11.00000   -1.50000
AFIX   0
C37   1    0.934522    0.638683   -0.095532    11.00000    0.05558    0.09055 =
         0.11346    0.00851   -0.00778   -0.03455
AFIX 137
H37A  2    0.944585    0.622693   -0.032638    11.00000   -1.50000
H37B  2    0.941003    0.709936   -0.108486    11.00000   -1.50000
H37C  2    0.952022    0.596347   -0.139165    11.00000   -1.50000
AFIX   0
C38   1    0.853489    0.689265   -0.041245    11.00000    0.10327    0.04424 =
         0.11193    0.00214    0.01520   -0.00497
AFIX 137
H38A  2    0.819426    0.679497   -0.050954    11.00000   -1.50000
H38B  2    0.861880    0.759464   -0.054836    11.00000   -1.50000
H38C  2    0.861414    0.673933    0.022925    11.00000   -1.50000
AFIX   0
C45   1    0.891673    0.459888    0.045308    11.00000    0.03456    0.04109 =
         0.08520    0.00001   -0.00878   -0.00257
C46   1    0.937004    0.422812    0.065874    11.00000    0.03753    0.05884 =
         0.12836    0.00904   -0.00227    0.00189
AFIX  43
H46   2    0.957064    0.402612    0.016697    11.00000   -1.20000
AFIX   0
C47   1    0.953595    0.414576    0.155348    11.00000    0.05174    0.07088 =
         0.17858    0.03722   -0.05195   -0.00469
AFIX  43
H47   2    0.984361    0.388266    0.166725    11.00000   -1.20000
AFIX   0
C48   1    0.925318    0.444689    0.227984    11.00000    0.08474    0.07126 =
         0.12604    0.02091   -0.05419   -0.01779
AFIX  43
H48   2    0.936892    0.440983    0.289297    11.00000   -1.20000
AFIX   0
C49   1    0.880880    0.479622    0.211251    11.00000    0.08021    0.07561 =
         0.08643   -0.00218   -0.03206   -0.00363
AFIX  43
H49   2    0.861005    0.498939    0.261006    11.00000   -1.20000
AFIX   0
C50   1    0.864470    0.487096    0.120994    11.00000    0.05131    0.06343 =
         0.07368   -0.01410   -0.01572    0.00627
AFIX  43
H50   2    0.833315    0.511887    0.110825    11.00000   -1.20000
AFIX   0
C51   1    0.672496    0.547413    0.029439    11.00000    0.03521    0.04557 =
         0.03434   -0.00207   -0.00133   -0.00135
C52   1    0.637634    0.494828    0.078327    11.00000    0.04805    0.06648 =
         0.06340    0.02313    0.01728    0.01090
AFIX  43
H52   2    0.646057    0.435625    0.111375    11.00000   -1.20000
AFIX   0
C53   1    0.591241    0.527558    0.079310    11.00000    0.04584    0.07460 =
         0.09607    0.02366    0.02951    0.00558
AFIX  43
H53   2    0.567714    0.492167    0.113162    11.00000   -1.20000
AFIX   0
C54   1    0.579882    0.613283    0.029695    11.00000    0.03313    0.05939 =
         0.07407   -0.00365    0.00322    0.00450
C55   1    0.612451    0.665958   -0.019435    11.00000    0.04557    0.04806 =
         0.05425   -0.00132   -0.01314    0.00602
AFIX  43
H55   2    0.603491    0.723967   -0.053690    11.00000   -1.20000
AFIX   0
C56   1    0.659281    0.633032   -0.018478    11.00000    0.03631    0.04746 =
         0.04641    0.00271    0.00119   -0.00215
AFIX  43
H56   2    0.682604    0.670086   -0.051368    11.00000   -1.20000
AFIX   0
PART -1
O2    5    0.992386    0.584683    0.416257    21.00000    0.04639    0.13946 =
         0.13566   -0.04325    0.03491   -0.00604
O3    5    0.990020    0.688410    0.523859    21.00000    0.04534    0.07201 =
         0.08953   -0.00384   -0.00047   -0.01520
PART 1
O7    5    0.506771    0.622636    0.107766    41.00000    0.04932    0.10381 =
         0.12871   -0.00782    0.03644    0.00698
O8    5    0.515826    0.709287   -0.016045    41.00000    0.04166    0.09398 =
         0.08765   -0.01473   -0.00456    0.01629
PART -1
N2    4    0.971621    0.628557    0.478316    21.00000    0.04130    0.07194 =
         0.08977    0.00589    0.00163   -0.00376
PART 1
N4    4    0.530034    0.649901    0.039750    41.00000    0.03712    0.05878 =
         0.09251   -0.01058    0.00136    0.00527
PART -1
C26   1    0.825686    0.569062    0.510678    21.00000    0.03121    0.05802 =
         0.04303   -0.00308    0.00259    0.00898
C27   1    0.855489    0.500023    0.465137    21.00000    0.03900    0.05032 =
         0.07497   -0.01250    0.00798   -0.00544
AFIX  43
H27   2    0.842581    0.439931    0.439778    21.00000   -1.20000
AFIX   0
C28   1    0.903150    0.519193    0.457221    21.00000    0.04204    0.05426 =
         0.09676   -0.01771    0.01341    0.00281
AFIX  43
H28   2    0.923457    0.472276    0.427403    21.00000   -1.20000
AFIX   0
C29   1    0.920967    0.607061    0.493006    21.00000    0.02887    0.05898 =
         0.06930    0.01281    0.00358   -0.00165
C30   1    0.893370    0.675726    0.537132    21.00000    0.04221    0.04597 =
         0.04605   -0.00174   -0.00334   -0.00681
AFIX  43
H30   2    0.906579    0.736012    0.561505    21.00000   -1.20000
AFIX   0
C31   1    0.844887    0.655104    0.545666    21.00000    0.04244    0.04920 =
         0.03159    0.00033   -0.00121    0.01028
AFIX  43
H31   2    0.825017    0.702095    0.576480    21.00000   -1.20000
AFIX   0
PART 1
C39   1    0.890840    0.384320   -0.154027    31.00000    0.03012    0.07485 =
         0.06935   -0.02101    0.00462   -0.00356
C40   1    0.859733    0.336206   -0.214271    31.00000    0.03761    0.09029 =
         0.06782   -0.02155    0.00624   -0.00094
AFIX  43
H40   2    0.828051    0.359566   -0.220261    31.00000   -1.20000
AFIX   0
C41   1    0.875431    0.252531   -0.266468    31.00000    0.05351    0.09656 =
         0.07044   -0.02640    0.00611   -0.00092
AFIX  43
H41   2    0.857359    0.192581   -0.273809    31.00000   -1.20000
AFIX   0
C42   1    0.922536    0.267226   -0.308417    31.00000    0.05671    0.09709 =
         0.06210   -0.02576    0.00157    0.01375
AFIX  43
H42   2    0.930228    0.238045   -0.366246    31.00000   -1.20000
AFIX   0
C43   1    0.953904    0.322837   -0.262382    31.00000    0.04476    0.10287 =
         0.07821   -0.02539    0.00781    0.01190
AFIX  43
H43   2    0.986737    0.316957   -0.275827    31.00000   -1.20000
AFIX   0
C44   1    0.938416    0.390514   -0.193624    31.00000    0.03655    0.09499 =
         0.07506   -0.02672    0.00529   -0.00079
AFIX  43
H44   2    0.959462    0.441456   -0.172502    31.00000   -1.20000
AFIX   0
PART -2
O2A   5    0.998642    0.543093    0.587736   -21.00000    0.04916    0.09131 =
         0.24956   -0.05916   -0.03819    0.01115
O3A   5    0.988671    0.694407    0.559111   -21.00000    0.04280    0.11432 =
         0.17414    0.00796   -0.02832   -0.01644
PART 2
O7A   5    0.499210    0.595355    0.057055   -41.00000    0.03454    0.10378 =
         0.11424   -0.00100    0.01153    0.00833
O8A   5    0.521759    0.707225   -0.043215   -41.00000    0.05087    0.08603 =
         0.10046    0.00545   -0.02662    0.01991
PART -2
N2A   4    0.973468    0.612265    0.562008   -21.00000    0.02849    0.06660 =
         0.08635   -0.02097   -0.00265   -0.00561
PART 2
N4A   4    0.529605    0.643620    0.012777   -41.00000    0.04320    0.06831 =
         0.09171   -0.00237    0.00096    0.00664
PART -2
C26A  1    0.826863    0.559007    0.524472   -21.00000    0.03372    0.05296 =
         0.05132   -0.00694    0.00794   -0.00844
C27A  1    0.859355    0.479374    0.521888   -21.00000    0.04125    0.05426 =
         0.08174   -0.02510    0.00266   -0.00351
AFIX  43
H27A  2    0.848170    0.412492    0.512817   -21.00000   -1.20000
AFIX   0
C28A  1    0.907468    0.496031    0.532276   -21.00000    0.03634    0.06043 =
         0.09922   -0.03005    0.00575    0.00288
AFIX  43
H28A  2    0.929546    0.442017    0.529146   -21.00000   -1.20000
AFIX   0
C29A  1    0.922262    0.594163    0.547383   -21.00000    0.03623    0.05546 =
         0.06081   -0.00936    0.00565   -0.00810
C30A  1    0.891127    0.672150    0.557578   -21.00000    0.04056    0.04787 =
         0.04245    0.01562    0.00015   -0.00507
AFIX  43
H30A  2    0.902177    0.737756    0.572885   -21.00000   -1.20000
AFIX   0
C31A  1    0.842600    0.654068    0.545138   -21.00000    0.03659    0.05701 =
         0.03791    0.00143   -0.00063   -0.00574
AFIX  43
H31A  2    0.820579    0.707908    0.551063   -21.00000   -1.20000
AFIX   0
PART 2
C39A  1    0.891258    0.396106   -0.164829   -31.00000    0.03262    0.07706 =
         0.07113   -0.02660    0.00411    0.00194
C40A  1    0.859393    0.335644   -0.211905   -31.00000    0.03710    0.09089 =
         0.06618   -0.02095    0.00727   -0.00114
AFIX  43
H40A  2    0.827146    0.334212   -0.193152   -31.00000   -1.20000
AFIX   0
C41A  1    0.873946    0.276491   -0.286813   -31.00000    0.04953    0.09830 =
         0.06366   -0.02467    0.00445    0.00400
AFIX  43
H41A  2    0.854431    0.263914   -0.338850   -31.00000   -1.20000
AFIX   0
C42A  1    0.922183    0.235719   -0.277418   -31.00000    0.05514    0.10317 =
         0.07645   -0.02978    0.01180    0.00212
AFIX  43
H42A  2    0.930844    0.175887   -0.309270   -31.00000   -1.20000
AFIX   0
C43A  1    0.954090    0.283118   -0.223706   -31.00000    0.04032    0.10083 =
         0.07628   -0.02323    0.01209    0.00784
AFIX  43
H43A  2    0.986751    0.266672   -0.228920   -31.00000   -1.20000
AFIX   0
C44A  1    0.939554    0.356532   -0.160142   -31.00000    0.03556    0.08632 =
         0.07101   -0.01788    0.00105    0.00225
AFIX  43
H44A  2    0.960900    0.380316   -0.114465   -31.00000   -1.20000
AFIX   0
HKLF 4




REM  mo_230103_zhj_nh2_0m_a.res in P2(1)2(1)2
REM wR2 = 0.1185, GooF = S = 1.035, Restrained GooF = 1.027 for all data
REM R1 = 0.0439 for 11790 Fo > 4sig(Fo) and 0.0724 for all 15884 data
REM 811 parameters refined using 585 restraints

END

WGHT      0.0548      2.2504

REM Instructions for potential hydrogen bonds
EQIV $2 -x+1, -y+1, z
HTAB C53 O7_$2
HTAB C53 O7A_$2

REM Highest difference peak  0.737,  deepest hole -0.771,  1-sigma level  0.063
Q1    1   0.7474  0.3448  0.2334  11.00000  0.05    0.74
Q2    1   0.7187  0.4664 -0.1407  11.00000  0.05    0.65
Q3    1   0.7687  0.5081  0.6941  11.00000  0.05    0.65
Q4    1   0.7410  0.2978  0.2860  11.00000  0.05    0.53
Q5    1   0.7566  0.6136  0.5345  11.00000  0.05    0.53
Q6    1   0.7182  0.3581  0.2974  11.00000  0.05    0.37
Q7    1   0.7380  0.5848  0.6955  11.00000  0.05    0.33
Q8    1   0.7588  0.4932  0.7619  11.00000  0.05    0.31
Q9    1   0.7400  0.4222  0.2918  11.00000  0.05    0.31
Q10   1   0.7650  0.3426  0.1530  11.00000  0.05    0.30
Q11   1   0.9999  0.5785  0.5056  11.00000  0.05    0.30
Q12   1   0.7798  0.4859 -0.1278  11.00000  0.05    0.30
Q13   1   0.7680  0.4474 -0.1427  11.00000  0.05    0.29
;
_shelx_res_checksum              50889
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'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
I1 I 0.74187(2) 0.32921(2) 0.28532(2) 0.05446(10) Uani 1 1 d . . . . .
Si1 Si 0.62213(4) 0.51910(9) 0.61047(9) 0.0438(3) Uani 1 1 d . . . . .
Si2 Si 0.86832(4) 0.48312(10) -0.07334(10) 0.0486(3) Uani 1 1 d D U . . .
O1 O 0.68059(11) 0.5232(2) 0.6067(2) 0.0473(7) Uani 1 1 d . . . . .
O4 O 0.75984(13) 0.4901(2) 0.43477(19) 0.0506(7) Uani 1 1 d . . . . .
O5 O 0.73503(11) 0.4690(2) 0.11759(19) 0.0436(7) Uani 1 1 d . . . . .
O6 O 0.80984(10) 0.4743(2) -0.0717(2) 0.0470(7) Uani 1 1 d . . . . .
N1 N 0.7729(2) 0.5219(5) 0.6820(3) 0.096(2) Uani 1 1 d . . . . .
H1A H 0.750969 0.533578 0.723701 0.115 Uiso 1 1 calc R U . . .
H1B H 0.802109 0.542990 0.691018 0.115 Uiso 1 1 calc R U . . .
N3 N 0.71524(16) 0.4293(4) -0.1259(3) 0.0769(16) Uani 1 1 d . . . . .
H3A H 0.734823 0.418862 -0.172079 0.092 Uiso 1 1 calc DR U . . .
H3B H 0.685560 0.445817 -0.136748 0.092 Uiso 1 1 calc R U . . .
C1 C 0.74788(11) 0.4862(3) 0.2758(3) 0.0349(7) Uani 1 1 d . . . . .
C2 C 0.75688(15) 0.5439(3) 0.3543(3) 0.0397(8) Uani 1 1 d . . . . .
C3 C 0.76215(16) 0.6467(3) 0.3469(3) 0.0445(9) Uani 1 1 d . . . . .
H3 H 0.768878 0.686092 0.399957 0.053 Uiso 1 1 calc R U . . .
C4 C 0.75754(18) 0.6930(3) 0.2607(3) 0.0495(10) Uani 1 1 d . . . . .
H4 H 0.761154 0.764058 0.255467 0.059 Uiso 1 1 calc R U . . .
C5 C 0.74777(18) 0.6362(3) 0.1829(3) 0.0476(10) Uani 1 1 d . . . . .
H5 H 0.744441 0.668211 0.124749 0.057 Uiso 1 1 calc R U . . .
C6 C 0.74288(15) 0.5329(3) 0.1901(3) 0.0379(8) Uani 1 1 d . . . . .
C7 C 0.77315(14) 0.5411(4) 0.5182(3) 0.0425(9) Uani 1 1 d D U . . .
C8 C 0.76072(17) 0.4670(4) 0.5969(3) 0.0501(10) Uani 1 1 d . . . . .
H8 H 0.781057 0.405440 0.591708 0.060 Uiso 1 1 calc R U . . .
C9 C 0.70948(15) 0.4367(4) 0.5929(3) 0.0455(10) Uani 1 1 d . . . . .
H9A H 0.702363 0.406207 0.532268 0.055 Uiso 1 1 calc R U . . .
H9B H 0.702765 0.385895 0.641133 0.055 Uiso 1 1 calc R U . . .
C10 C 0.60420(19) 0.6528(4) 0.6400(6) 0.0732(18) Uani 1 1 d . . . . .
C11 C 0.6283(3) 0.6853(6) 0.7304(7) 0.112(3) Uani 1 1 d . . . . .
H11A H 0.615419 0.645764 0.781603 0.168 Uiso 1 1 calc R U . . .
H11B H 0.622304 0.757201 0.741313 0.168 Uiso 1 1 calc R U . . .
H11C H 0.662535 0.673779 0.725857 0.168 Uiso 1 1 calc R U . . .
C12 C 0.5498(2) 0.6597(6) 0.6498(7) 0.102(3) Uani 1 1 d . . . . .
H12A H 0.535039 0.652369 0.589108 0.153 Uiso 1 1 calc R U . . .
H12B H 0.541249 0.725323 0.676058 0.153 Uiso 1 1 calc R U . . .
H12C H 0.538599 0.605730 0.690481 0.153 Uiso 1 1 calc R U . . .
C13 C 0.6209(3) 0.7220(5) 0.5627(8) 0.112(3) Uani 1 1 d . . . . .
H13A H 0.655608 0.721209 0.559892 0.167 Uiso 1 1 calc R U . . .
H13B H 0.609947 0.790982 0.574697 0.167 Uiso 1 1 calc R U . . .
H13C H 0.607915 0.698470 0.504001 0.167 Uiso 1 1 calc R U . . .
C14 C 0.60220(17) 0.4216(4) 0.6948(3) 0.0515(11) Uani 1 1 d . . . . .
C15 C 0.6041(3) 0.3203(5) 0.6684(4) 0.0776(17) Uani 1 1 d . . . . .
H15 H 0.614609 0.303730 0.608166 0.093 Uiso 1 1 calc R U . . .
C16 C 0.5910(4) 0.2436(7) 0.7276(8) 0.121(4) Uani 1 1 d . . . . .
H16 H 0.593293 0.175571 0.707434 0.145 Uiso 1 1 calc R U . . .
C17 C 0.5751(4) 0.2631(9) 0.8134(7) 0.122(4) Uani 1 1 d . . . . .
H17 H 0.564446 0.210053 0.852252 0.146 Uiso 1 1 calc R U . . .
C18 C 0.5745(3) 0.3589(10) 0.8425(5) 0.121(4) Uani 1 1 d . . . . .
H18 H 0.565381 0.373027 0.904080 0.145 Uiso 1 1 calc R U . . .
C19 C 0.5871(2) 0.4384(7) 0.7847(5) 0.088(2) Uani 1 1 d . . . . .
H19 H 0.585305 0.505666 0.807175 0.106 Uiso 1 1 calc R U . . .
C20 C 0.60089(16) 0.4801(4) 0.4933(3) 0.0458(10) Uani 1 1 d . . . . .
C21 C 0.55685(19) 0.4362(4) 0.4790(4) 0.0584(12) Uani 1 1 d . . . . .
H21 H 0.536833 0.424361 0.530411 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5411(2) 0.4092(5) 0.3919(5) 0.0715(17) Uani 1 1 d . . . . .
H22 H 0.510629 0.379813 0.384118 0.086 Uiso 1 1 calc R U . . .
C23 C 0.5698(2) 0.4251(6) 0.3171(5) 0.0789(19) Uani 1 1 d . . . . .
H23 H 0.559429 0.406100 0.257310 0.095 Uiso 1 1 calc R U . . .
C24 C 0.6135(2) 0.4685(7) 0.3287(4) 0.094(3) Uani 1 1 d . . . . .
H24 H 0.633310 0.480042 0.276852 0.113 Uiso 1 1 calc R U . . .
C25 C 0.62906(19) 0.4959(6) 0.4164(4) 0.0710(17) Uani 1 1 d . . . . .
H25 H 0.659433 0.525860 0.423598 0.085 Uiso 1 1 calc R U . . .
C32 C 0.72287(14) 0.5096(3) 0.0284(3) 0.0386(8) Uani 1 1 d . . . . .
H32 H 0.744918 0.565964 0.012336 0.046 Uiso 1 1 calc R U . . .
C33 C 0.73098(14) 0.4197(4) -0.0371(3) 0.0430(10) Uani 1 1 d . . . . .
H33 H 0.713457 0.361236 -0.009986 0.052 Uiso 1 1 calc R U . . .
C34 C 0.78316(15) 0.3908(3) -0.0368(4) 0.0455(10) Uani 1 1 d . . . . .
H34A H 0.793507 0.374600 0.026618 0.055 Uiso 1 1 calc R U . . .
H34B H 0.788282 0.330587 -0.075866 0.055 Uiso 1 1 calc R U . . .
C35 C 0.88134(18) 0.6185(4) -0.1054(4) 0.0553(12) Uani 1 1 d . . . . .
C36 C 0.8662(3) 0.6399(6) -0.2052(5) 0.091(2) Uani 1 1 d . . . . .
H36A H 0.881085 0.590694 -0.246354 0.136 Uiso 1 1 calc R U . . .
H36B H 0.876088 0.708124 -0.222547 0.136 Uiso 1 1 calc R U . . .
H36C H 0.831612 0.634428 -0.210156 0.136 Uiso 1 1 calc R U . . .
C37 C 0.9345(2) 0.6387(6) -0.0955(6) 0.087(2) Uani 1 1 d . . . . .
H37A H 0.944585 0.622693 -0.032638 0.130 Uiso 1 1 calc R U . . .
H37B H 0.941003 0.709936 -0.108486 0.130 Uiso 1 1 calc R U . . .
H37C H 0.952022 0.596347 -0.139165 0.130 Uiso 1 1 calc R U . . .
C38 C 0.8535(3) 0.6893(4) -0.0412(6) 0.086(2) Uani 1 1 d . . . . .
H38A H 0.819426 0.679497 -0.050954 0.130 Uiso 1 1 calc R U . . .
H38B H 0.861880 0.759464 -0.054836 0.130 Uiso 1 1 calc R U . . .
H38C H 0.861414 0.673933 0.022925 0.130 Uiso 1 1 calc R U . . .
C45 C 0.89167(16) 0.4599(3) 0.0453(4) 0.0536(12) Uani 1 1 d . . . . .
C46 C 0.93700(19) 0.4228(4) 0.0659(6) 0.0749(18) Uani 1 1 d . . . . .
H46 H 0.957064 0.402612 0.016697 0.090 Uiso 1 1 calc R U . . .
C47 C 0.9536(2) 0.4146(6) 0.1553(8) 0.100(3) Uani 1 1 d . . . . .
H47 H 0.984361 0.388266 0.166725 0.120 Uiso 1 1 calc R U . . .
C48 C 0.9253(3) 0.4447(5) 0.2280(7) 0.094(3) Uani 1 1 d . . . . .
H48 H 0.936892 0.440983 0.289297 0.113 Uiso 1 1 calc R U . . .
C49 C 0.8809(2) 0.4796(5) 0.2113(5) 0.0807(18) Uani 1 1 d . . . . .
H49 H 0.861005 0.498939 0.261006 0.097 Uiso 1 1 calc R U . . .
C50 C 0.8645(2) 0.4871(5) 0.1210(4) 0.0628(14) Uani 1 1 d . . . . .
H50 H 0.833315 0.511887 0.110825 0.075 Uiso 1 1 calc R U . . .
C51 C 0.67250(14) 0.5474(3) 0.0294(3) 0.0384(8) Uani 1 1 d . . . . .
C52 C 0.63763(18) 0.4948(4) 0.0783(4) 0.0593(13) Uani 1 1 d . . . . .
H52 H 0.646057 0.435625 0.111375 0.071 Uiso 1 1 calc R U . . .
C53 C 0.5912(2) 0.5276(5) 0.0793(5) 0.0722(17) Uani 1 1 d . . . . .
H53 H 0.567714 0.492167 0.113162 0.087 Uiso 1 1 calc R U . . .
C54 C 0.57988(16) 0.6133(4) 0.0297(4) 0.0555(12) Uani 1 1 d D U . . .
C55 C 0.61245(16) 0.6660(4) -0.0194(3) 0.0493(10) Uani 1 1 d . . . . .
H55 H 0.603491 0.723967 -0.053690 0.059 Uiso 1 1 calc R U . . .
C56 C 0.65928(15) 0.6330(3) -0.0185(3) 0.0434(9) Uani 1 1 d . . . . .
H56 H 0.682604 0.670086 -0.051368 0.052 Uiso 1 1 calc R U . . .
O2 O 0.9924(3) 0.5847(8) 0.4163(8) 0.107(4) Uani 0.573(6) 1 d D U P A -1
O3 O 0.9900(7) 0.6884(10) 0.5239(11) 0.069(3) Uani 0.573(6) 1 d D U P A -1
O7 O 0.5068(4) 0.6226(9) 0.1078(14) 0.094(4) Uani 0.64(3) 1 d D U P B 1
O8 O 0.5158(6) 0.7093(15) -0.0160(12) 0.074(3) Uani 0.64(3) 1 d D U P B 1
N2 N 0.9716(3) 0.6286(7) 0.4783(7) 0.068(2) Uani 0.573(6) 1 d D U P A -1
N4 N 0.5300(3) 0.6499(11) 0.0397(11) 0.063(3) Uani 0.64(3) 1 d D U P B 1
C26 C 0.8257(4) 0.5691(12) 0.5107(18) 0.044(4) Uani 0.573(6) 1 d D U P A -1
C27 C 0.8555(3) 0.5000(8) 0.4651(8) 0.055(2) Uani 0.573(6) 1 d D U P A -1
H27 H 0.842581 0.439931 0.439778 0.066 Uiso 0.573(6) 1 calc R U P A -1
C28 C 0.9032(3) 0.5192(7) 0.4572(9) 0.064(3) Uani 0.573(6) 1 d D U P A -1
H28 H 0.923457 0.472276 0.427403 0.077 Uiso 0.573(6) 1 calc R U P A -1
C29 C 0.9210(3) 0.6071(7) 0.4930(8) 0.052(2) Uani 0.573(6) 1 d D U P A -1
C30 C 0.8934(5) 0.6757(12) 0.5371(14) 0.045(4) Uani 0.573(6) 1 d D U P A -1
H30 H 0.906579 0.736012 0.561505 0.054 Uiso 0.573(6) 1 calc R U P A -1
C31 C 0.8449(5) 0.6551(15) 0.546(3) 0.041(4) Uani 0.573(6) 1 d D U P A -1
H31 H 0.825017 0.702095 0.576480 0.049 Uiso 0.573(6) 1 calc R U P A -1
C39 C 0.8908(7) 0.384(2) -0.1540(19) 0.058(3) Uani 0.447(18) 1 d D U P C 1
C40 C 0.8597(8) 0.336(5) -0.214(5) 0.065(3) Uani 0.447(18) 1 d D U P C 1
H40 H 0.828051 0.359566 -0.220261 0.078 Uiso 0.447(18) 1 calc R U P C 1
C41 C 0.8754(7) 0.2525(17) -0.2665(15) 0.074(3) Uani 0.447(18) 1 d D U P C 1
H41 H 0.857359 0.192581 -0.273809 0.088 Uiso 0.447(18) 1 calc R U P C 1
C42 C 0.9225(6) 0.2672(15) -0.3084(13) 0.072(3) Uani 0.447(18) 1 d D U P C 1
H42 H 0.930228 0.238045 -0.366246 0.086 Uiso 0.447(18) 1 calc R U P C 1
C43 C 0.9539(5) 0.3228(16) -0.2624(13) 0.075(3) Uani 0.447(18) 1 d D U P C 1
H43 H 0.986737 0.316957 -0.275827 0.090 Uiso 0.447(18) 1 calc R U P C 1
C44 C 0.9384(5) 0.3905(15) -0.1936(13) 0.069(3) Uani 0.447(18) 1 d D U P C 1
H44 H 0.959462 0.441456 -0.172502 0.083 Uiso 0.447(18) 1 calc R U P C 1
O2A O 0.9986(4) 0.5431(9) 0.5877(14) 0.130(6) Uani 0.427(6) 1 d D U P A -2
O3A O 0.9887(9) 0.6944(17) 0.559(2) 0.110(9) Uani 0.427(6) 1 d D U P A -2
O7A O 0.4992(5) 0.5954(18) 0.057(2) 0.084(5) Uani 0.36(3) 1 d D U P B 2
O8A O 0.5218(11) 0.707(3) -0.043(2) 0.079(6) Uani 0.36(3) 1 d D U P B 2
N2A N 0.9735(3) 0.6123(8) 0.5620(9) 0.060(3) Uani 0.427(6) 1 d D U P A -2
N4A N 0.5296(6) 0.644(2) 0.013(2) 0.068(4) Uani 0.36(3) 1 d D U P B 2
C26A C 0.8269(5) 0.5590(16) 0.524(3) 0.046(5) Uani 0.427(6) 1 d D U P A -2
C27A C 0.8594(4) 0.4794(11) 0.5219(12) 0.059(3) Uani 0.427(6) 1 d D U P A -2
H27A H 0.848170 0.412492 0.512817 0.071 Uiso 0.427(6) 1 calc R U P A -2
C28A C 0.9075(4) 0.4960(10) 0.5323(12) 0.065(3) Uani 0.427(6) 1 d D U P A -2
H28A H 0.929546 0.442017 0.529146 0.078 Uiso 0.427(6) 1 calc R U P A -2
C29A C 0.9223(4) 0.5942(9) 0.5474(11) 0.051(3) Uani 0.427(6) 1 d D U P A -2
C30A C 0.8911(7) 0.6722(16) 0.5576(19) 0.044(4) Uani 0.427(6) 1 d D U P A -2
H30A H 0.902177 0.737756 0.572885 0.052 Uiso 0.427(6) 1 calc R U P A -2
C31A C 0.8426(7) 0.654(2) 0.545(4) 0.044(5) Uani 0.427(6) 1 d D U P A -2
H31A H 0.820579 0.707908 0.551063 0.053 Uiso 0.427(6) 1 calc R U P A -2
C39A C 0.8913(6) 0.3961(18) -0.1648(16) 0.060(3) Uani 0.553(18) 1 d D U P C 2
C40A C 0.8594(7) 0.336(4) -0.212(4) 0.065(3) Uani 0.553(18) 1 d D U P C 2
H40A H 0.827146 0.334212 -0.193152 0.078 Uiso 0.553(18) 1 calc R U P C 2
C41A C 0.8739(5) 0.2765(13) -0.2868(12) 0.070(3) Uani 0.553(18) 1 d D U P C 2
H41A H 0.854431 0.263914 -0.338850 0.085 Uiso 0.553(18) 1 calc R U P C 2
C42A C 0.9222(5) 0.2357(13) -0.2774(12) 0.078(3) Uani 0.553(18) 1 d D U P C 2
H42A H 0.930844 0.175887 -0.309270 0.094 Uiso 0.553(18) 1 calc R U P C 2
C43A C 0.9541(4) 0.2831(12) -0.2237(11) 0.072(3) Uani 0.553(18) 1 d D U P C 2
H43A H 0.986751 0.266672 -0.228920 0.087 Uiso 0.553(18) 1 calc R U P C 2
C44A C 0.9396(4) 0.3565(11) -0.1601(11) 0.064(3) Uani 0.553(18) 1 d D U P C 2
H44A H 0.960900 0.380316 -0.114465 0.077 Uiso 0.553(18) 1 calc R U P C 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.06309(18) 0.04543(14) 0.05487(16) 0.00253(14) -0.00255(15) -0.00917(13)
Si1 0.0339(6) 0.0400(6) 0.0575(7) -0.0011(5) 0.0050(5) -0.0030(5)
Si2 0.0277(5) 0.0499(7) 0.0681(8) -0.0150(6) 0.0035(5) -0.0035(5)
O1 0.0358(15) 0.0485(17) 0.0577(19) 0.0048(15) 0.0025(13) -0.0025(13)
O4 0.0563(17) 0.0598(18) 0.0358(13) 0.0034(13) 0.0003(14) -0.0207(16)
O5 0.0514(17) 0.0412(14) 0.0383(14) -0.0047(12) -0.0091(13) 0.0089(13)
O6 0.0285(14) 0.0425(16) 0.070(2) -0.0068(15) 0.0042(13) -0.0012(12)
N1 0.077(4) 0.174(6) 0.038(2) 0.011(3) -0.022(2) -0.012(4)
N3 0.040(2) 0.144(5) 0.046(2) -0.035(3) -0.0012(18) -0.001(3)
C1 0.0230(17) 0.0400(17) 0.0417(18) -0.0025(16) 0.0007(14) -0.0012(13)
C2 0.0278(17) 0.053(2) 0.0385(19) 0.0021(16) -0.0001(16) -0.0069(17)
C3 0.043(2) 0.052(2) 0.038(2) -0.0033(17) -0.0052(18) -0.0037(19)
C4 0.058(3) 0.039(2) 0.051(2) -0.0022(16) -0.019(2) 0.0016(19)
C5 0.060(3) 0.044(2) 0.0382(19) -0.0011(16) -0.0129(19) 0.009(2)
C6 0.0312(17) 0.0444(19) 0.0380(19) -0.0070(14) -0.0050(15) 0.0037(17)
C7 0.0326(19) 0.060(3) 0.035(2) -0.0007(18) -0.0012(15) -0.0061(17)
C8 0.036(2) 0.071(3) 0.043(2) 0.012(2) -0.0023(19) 0.007(2)
C9 0.039(2) 0.051(2) 0.047(2) 0.011(2) 0.0000(18) 0.0054(18)
C10 0.043(3) 0.045(3) 0.132(6) -0.015(3) -0.004(3) 0.000(2)
C11 0.075(4) 0.082(5) 0.180(9) -0.073(6) -0.025(5) 0.000(3)
C12 0.052(3) 0.072(4) 0.181(8) -0.046(5) -0.008(4) 0.017(3)
C13 0.107(6) 0.040(3) 0.188(10) 0.027(5) -0.005(6) -0.002(3)
C14 0.044(2) 0.060(3) 0.050(3) 0.000(2) 0.0032(19) -0.012(2)
C15 0.112(5) 0.060(3) 0.061(3) 0.010(3) 0.002(3) -0.017(4)
C16 0.158(9) 0.083(5) 0.123(8) 0.045(6) -0.030(7) -0.050(5)
C17 0.108(7) 0.162(10) 0.094(7) 0.066(7) -0.023(5) -0.067(7)
C18 0.089(6) 0.220(13) 0.054(4) 0.036(6) 0.009(4) -0.053(7)
C19 0.075(4) 0.132(6) 0.058(3) -0.006(4) 0.014(4) -0.029(4)
C20 0.039(2) 0.045(2) 0.054(3) 0.007(2) -0.0027(19) 0.0044(18)
C21 0.051(3) 0.056(3) 0.067(3) 0.002(2) -0.002(2) -0.007(2)
C22 0.062(3) 0.059(3) 0.093(5) -0.002(3) -0.023(3) -0.001(3)
C23 0.076(4) 0.100(5) 0.061(4) 0.006(3) -0.023(3) 0.021(4)
C24 0.062(4) 0.170(8) 0.051(3) 0.024(4) -0.005(3) 0.009(4)
C25 0.042(3) 0.115(5) 0.056(3) 0.028(3) -0.003(2) 0.003(3)
C32 0.0348(18) 0.047(2) 0.0340(19) -0.0043(17) -0.0021(15) -0.0003(16)
C33 0.034(2) 0.052(2) 0.043(2) -0.0122(18) 0.0037(16) -0.0091(17)
C34 0.036(2) 0.041(2) 0.060(3) -0.010(2) 0.0037(19) -0.0021(17)
C35 0.045(3) 0.058(3) 0.062(3) -0.002(2) -0.002(2) -0.014(2)
C36 0.101(5) 0.092(5) 0.080(4) 0.017(4) -0.026(4) -0.023(4)
C37 0.056(3) 0.091(5) 0.113(6) 0.009(4) -0.008(3) -0.035(3)
C38 0.103(5) 0.044(3) 0.112(6) 0.002(3) 0.015(4) -0.005(3)
C45 0.035(2) 0.041(2) 0.085(4) 0.000(2) -0.009(2) -0.0026(18)
C46 0.038(3) 0.059(3) 0.128(6) 0.009(4) -0.002(3) 0.002(2)
C47 0.052(4) 0.071(4) 0.179(9) 0.037(5) -0.052(5) -0.005(3)
C48 0.085(5) 0.071(4) 0.126(7) 0.021(4) -0.054(5) -0.018(4)
C49 0.080(4) 0.076(4) 0.086(4) -0.002(4) -0.032(4) -0.004(3)
C50 0.051(3) 0.063(3) 0.074(4) -0.014(3) -0.016(3) 0.006(2)
C51 0.035(2) 0.046(2) 0.034(2) -0.0021(16) -0.0013(16) -0.0013(16)
C52 0.048(3) 0.066(3) 0.063(3) 0.023(3) 0.017(2) 0.011(2)
C53 0.046(3) 0.075(4) 0.096(4) 0.024(3) 0.030(3) 0.006(3)
C54 0.033(2) 0.059(3) 0.074(3) -0.004(2) 0.003(2) 0.0045(19)
C55 0.046(2) 0.048(2) 0.054(2) -0.001(2) -0.0131(19) 0.006(2)
C56 0.036(2) 0.047(2) 0.046(2) 0.0027(19) 0.0012(18) -0.0022(17)
O2 0.046(4) 0.139(8) 0.136(8) -0.043(7) 0.035(5) -0.006(5)
O3 0.045(5) 0.072(6) 0.090(7) -0.004(5) 0.000(5) -0.015(4)
O7 0.049(5) 0.104(6) 0.129(10) -0.008(6) 0.036(6) 0.007(4)
O8 0.042(5) 0.094(6) 0.088(8) -0.015(6) -0.005(5) 0.016(4)
N2 0.041(4) 0.072(5) 0.090(6) 0.006(5) 0.002(4) -0.004(4)
N4 0.037(4) 0.059(4) 0.093(7) -0.011(5) 0.001(4) 0.005(3)
C26 0.031(5) 0.058(6) 0.043(7) -0.003(5) 0.003(4) 0.009(5)
C27 0.039(4) 0.050(5) 0.075(6) -0.013(5) 0.008(4) -0.005(3)
C28 0.042(4) 0.054(5) 0.097(7) -0.018(5) 0.013(5) 0.003(4)
C29 0.029(4) 0.059(5) 0.069(6) 0.013(4) 0.004(4) -0.002(3)
C30 0.042(5) 0.046(5) 0.046(9) -0.002(5) -0.003(4) -0.007(5)
C31 0.042(7) 0.049(7) 0.032(6) 0.000(6) -0.001(6) 0.010(6)
C39 0.030(4) 0.075(6) 0.069(6) -0.021(5) 0.005(4) -0.004(4)
C40 0.038(5) 0.090(6) 0.068(6) -0.022(6) 0.006(5) -0.001(5)
C41 0.054(5) 0.097(7) 0.070(7) -0.026(6) 0.006(5) -0.001(5)
C42 0.057(5) 0.097(7) 0.062(6) -0.026(6) 0.002(5) 0.014(5)
C43 0.045(5) 0.103(7) 0.078(7) -0.025(6) 0.008(5) 0.012(5)
C44 0.037(4) 0.095(7) 0.075(7) -0.027(6) 0.005(5) -0.001(5)
O2A 0.049(5) 0.091(8) 0.250(18) -0.059(10) -0.038(9) 0.011(7)
O3A 0.043(9) 0.114(14) 0.17(2) 0.008(13) -0.028(13) -0.016(8)
O7A 0.035(6) 0.104(10) 0.114(12) -0.001(9) 0.012(7) 0.008(6)
O8A 0.051(10) 0.086(9) 0.100(14) 0.005(11) -0.027(10) 0.020(7)
N2A 0.028(4) 0.067(6) 0.086(7) -0.021(6) -0.003(5) -0.006(4)
N4A 0.043(6) 0.068(7) 0.092(9) -0.002(8) 0.001(6) 0.007(6)
C26A 0.034(7) 0.053(7) 0.051(10) -0.007(7) 0.008(6) -0.008(6)
C27A 0.041(6) 0.054(6) 0.082(8) -0.025(7) 0.003(6) -0.004(5)
C28A 0.036(5) 0.060(6) 0.099(8) -0.030(7) 0.006(6) 0.003(5)
C29A 0.036(5) 0.055(6) 0.061(7) -0.009(5) 0.006(5) -0.008(4)
C30A 0.041(7) 0.048(7) 0.042(10) 0.016(6) 0.000(5) -0.005(6)
C31A 0.037(8) 0.057(9) 0.038(9) 0.001(9) -0.001(8) -0.006(8)
C39A 0.033(4) 0.077(5) 0.071(5) -0.027(5) 0.004(4) 0.002(4)
C40A 0.037(4) 0.091(5) 0.066(5) -0.021(5) 0.007(4) -0.001(4)
C41A 0.050(4) 0.098(6) 0.064(6) -0.025(5) 0.004(4) 0.004(4)
C42A 0.055(4) 0.103(7) 0.076(7) -0.030(6) 0.012(5) 0.002(5)
C43A 0.040(4) 0.101(7) 0.076(6) -0.023(6) 0.012(5) 0.008(4)
C44A 0.036(4) 0.086(6) 0.071(6) -0.018(5) 0.001(4) 0.002(4)
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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
O1 Si1 C10 104.1(2) . . ?
O1 Si1 C14 110.2(2) . . ?
O1 Si1 C20 107.3(2) . . ?
C14 Si1 C10 114.8(3) . . ?
C14 Si1 C20 108.0(2) . . ?
C20 Si1 C10 112.2(3) . . ?
O6 Si2 C35 105.3(2) . . ?
O6 Si2 C45 109.1(2) . . ?
O6 Si2 C39 107.4(6) . . ?
O6 Si2 C39A 108.1(5) . . ?
C45 Si2 C35 108.3(2) . . ?
C45 Si2 C39A 115.5(8) . . ?
C39 Si2 C35 116.4(10) . . ?
C39 Si2 C45 110.1(10) . . ?
C39A Si2 C35 110.0(9) . . ?
C9 O1 Si1 123.5(3) . . ?
C2 O4 C7 119.3(3) . . ?
C6 O5 C32 119.9(3) . . ?
C34 O6 Si2 125.8(3) . . ?
H1A N1 H1B 120.0 . . ?
C8 N1 H1A 120.0 . . ?
C8 N1 H1B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C33 N3 H3A 120.0 . . ?
C33 N3 H3B 120.0 . . ?
C2 C1 I1 120.3(3) . . ?
C2 C1 C6 120.3(4) . . ?
C6 C1 I1 119.4(3) . . ?
O4 C2 C1 115.0(4) . . ?
O4 C2 C3 125.1(4) . . ?
C3 C2 C1 119.9(4) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
O5 C6 C1 115.4(3) . . ?
O5 C6 C5 124.8(4) . . ?
C5 C6 C1 119.8(3) . . ?
O4 C7 C8 105.4(3) . . ?
O4 C7 C26 107.8(9) . . ?
O4 C7 C26A 112.3(12) . . ?
C26 C7 C8 115.2(10) . . ?
C26A C7 C8 106.1(14) . . ?
N1 C8 C7 104.7(4) . . ?
N1 C8 H8 109.4 . . ?
N1 C8 C9 112.9(4) . . ?
C7 C8 H8 109.4 . . ?
C9 C8 C7 111.1(4) . . ?
C9 C8 H8 109.4 . . ?
O1 C9 C8 109.4(4) . . ?
O1 C9 H9A 109.8 . . ?
O1 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 Si1 109.7(5) . . ?
C11 C10 C12 110.1(7) . . ?
C12 C10 Si1 110.0(4) . . ?
C13 C10 Si1 108.3(5) . . ?
C13 C10 C11 108.8(6) . . ?
C13 C10 C12 109.9(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Si1 118.2(4) . . ?
C19 C14 Si1 126.7(5) . . ?
C19 C14 C15 115.0(6) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(7) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.5(10) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.5(8) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.7(8) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 121.5(8) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 Si1 122.5(4) . . ?
C25 C20 Si1 120.4(4) . . ?
C25 C20 C21 117.1(5) . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.1(6) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 121.1(6) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
O5 C32 H32 109.9 . . ?
O5 C32 C33 103.4(3) . . ?
O5 C32 C51 109.8(3) . . ?
C33 C32 H32 109.9 . . ?
C51 C32 H32 109.9 . . ?
C51 C32 C33 113.7(3) . . ?
N3 C33 C32 117.5(4) . . ?
N3 C33 H33 106.4 . . ?
N3 C33 C34 109.8(4) . . ?
C32 C33 H33 106.4 . . ?
C34 C33 C32 109.7(3) . . ?
C34 C33 H33 106.4 . . ?
O6 C34 C33 108.3(4) . . ?
O6 C34 H34A 110.0 . . ?
O6 C34 H34B 110.0 . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C36 C35 Si2 110.7(4) . . ?
C37 C35 Si2 109.5(4) . . ?
C37 C35 C36 109.2(5) . . ?
C37 C35 C38 109.7(5) . . ?
C38 C35 Si2 109.3(4) . . ?
C38 C35 C36 108.4(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C46 C45 Si2 125.1(5) . . ?
C50 C45 Si2 119.5(4) . . ?
C50 C45 C46 115.2(6) . . ?
C45 C46 H46 118.8 . . ?
C47 C46 C45 122.4(7) . . ?
C47 C46 H46 118.8 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(6) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(8) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(8) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 122.9(6) . . ?
C45 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C52 C51 C32 120.1(4) . . ?
C56 C51 C32 121.5(4) . . ?
C56 C51 C52 118.3(4) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.9 . . ?
C52 C53 C54 118.2(5) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 N4 115.7(7) . . ?
C53 C54 N4A 121.8(10) . . ?
C55 C54 C53 122.7(5) . . ?
C55 C54 N4 121.4(7) . . ?
C55 C54 N4A 114.7(10) . . ?
C54 C55 H55 120.8 . . ?
C54 C55 C56 118.5(5) . . ?
C56 C55 H55 120.8 . . ?
C51 C56 C55 121.2(4) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
O2 N2 C29 118.7(9) . . ?
O3 N2 O2 122.2(12) . . ?
O3 N2 C29 119.0(12) . . ?
O7 N4 C54 118.8(10) . . ?
O8 N4 C54 117.5(11) . . ?
O8 N4 O7 123.6(11) . . ?
C27 C26 C7 117.0(11) . . ?
C31 C26 C7 124.1(12) . . ?
C31 C26 C27 118.8(11) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(9) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(8) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 N2 117.7(8) . . ?
C30 C29 N2 119.7(10) . . ?
C30 C29 C28 122.5(9) . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.1(13) . . ?
C31 C30 H30 121.0 . . ?
C26 C31 C30 121.3(15) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C40 C39 Si2 120.0(14) . . ?
C40 C39 C44 111(2) . . ?
C44 C39 Si2 121.3(14) . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 120(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 123.2 . . ?
C40 C41 C42 114(3) . . ?
C42 C41 H41 123.2 . . ?
C41 C42 H42 121.2 . . ?
C43 C42 C41 117.7(14) . . ?
C43 C42 H42 121.2 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(12) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 119.1 . . ?
C43 C44 C39 121.8(13) . . ?
C43 C44 H44 119.1 . . ?
O2A N2A C29A 119.4(11) . . ?
O3A N2A O2A 119.8(16) . . ?
O3A N2A C29A 120.2(17) . . ?
O7A N4A C54 115.4(16) . . ?
O8A N4A C54 119(2) . . ?
O8A N4A O7A 126(2) . . ?
C27A C26A C7 121.9(13) . . ?
C31A C26A C7 118.4(14) . . ?
C31A C26A C27A 119.2(16) . . ?
C26A C27A H27A 119.3 . . ?
C28A C27A C26A 121.3(12) . . ?
C28A C27A H27A 119.3 . . ?
C27A C28A H28A 121.2 . . ?
C29A C28A C27A 117.6(11) . . ?
C29A C28A H28A 121.2 . . ?
C28A C29A N2A 118.0(10) . . ?
C30A C29A N2A 119.4(12) . . ?
C30A C29A C28A 122.3(12) . . ?
C29A C30A H30A 120.5 . . ?
C29A C30A C31A 119.0(18) . . ?
C31A C30A H30A 120.5 . . ?
C26A C31A C30A 120(2) . . ?
C26A C31A H31A 119.9 . . ?
C30A C31A H31A 119.9 . . ?
C40A C39A Si2 118.8(11) . . ?
C40A C39A C44A 114.9(17) . . ?
C44A C39A Si2 120.6(12) . . ?
C39A C40A H40A 119.5 . . ?
C39A C40A C41A 121(2) . . ?
C41A C40A H40A 119.5 . . ?
C40A C41A H41A 123.1 . . ?
C40A C41A C42A 114(2) . . ?
C42A C41A H41A 123.1 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.1(12) . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 119.7 . . ?
C42A C43A C44A 120.6(10) . . ?
C44A C43A H43A 119.7 . . ?
C39A C44A H44A 120.3 . . ?
C43A C44A C39A 119.4(10) . . ?
C43A C44A H44A 120.3 . . ?
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
I1 C1 2.092(4) . ?
Si1 O1 1.651(3) . ?
Si1 C10 1.891(5) . ?
Si1 C14 1.867(5) . ?
Si1 C20 1.877(5) . ?
Si2 O6 1.654(3) . ?
Si2 C35 1.889(5) . ?
Si2 C45 1.871(6) . ?
Si2 C39 1.869(14) . ?
Si2 C39A 1.875(11) . ?
O1 C9 1.421(5) . ?
O4 C2 1.372(5) . ?
O4 C7 1.438(5) . ?
O5 C6 1.370(5) . ?
O5 C32 1.444(5) . ?
O6 C34 1.431(5) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C8 1.475(7) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C33 1.370(6) . ?
C1 C2 1.396(5) . ?
C1 C6 1.396(5) . ?
C2 C3 1.375(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(6) . ?
C7 C8 1.548(6) . ?
C7 C26 1.532(12) . ?
C7 C26A 1.537(14) . ?
C8 H8 1.0000 . ?
C8 C9 1.501(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.541(11) . ?
C10 C12 1.544(8) . ?
C10 C13 1.524(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.398(8) . ?
C14 C19 1.391(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.351(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.338(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(7) . ?
C20 C25 1.387(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(9) . ?
C25 H25 0.9500 . ?
C32 H32 1.0000 . ?
C32 C33 1.542(6) . ?
C32 C51 1.507(6) . ?
C33 H33 1.0000 . ?
C33 C34 1.521(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.538(9) . ?
C35 C37 1.531(7) . ?
C35 C38 1.538(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C45 C46 1.402(7) . ?
C45 C50 1.389(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.359(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.399(6) . ?
C51 C56 1.382(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(8) . ?
C54 C55 1.357(7) . ?
C54 N4 1.495(10) . ?
C54 N4A 1.495(17) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(6) . ?
C56 H56 0.9500 . ?
O2 N2 1.222(12) . ?
O3 N2 1.156(13) . ?
O7 N4 1.240(12) . ?
O8 N4 1.199(13) . ?
N2 C29 1.473(10) . ?
C26 C27 1.408(15) . ?
C26 C31 1.361(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(12) . ?
C29 C30 1.358(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(15) . ?
C31 H31 0.9500 . ?
C39 C40 1.394(19) . ?
C39 C44 1.463(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.41(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.475(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.332(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.412(16) . ?
C44 H44 0.9500 . ?
O2A N2A 1.218(14) . ?
O3A N2A 1.171(18) . ?
O7A N4A 1.248(19) . ?
O8A N4A 1.192(19) . ?
N2A C29A 1.480(12) . ?
C26A C27A 1.398(18) . ?
C26A C31A 1.369(17) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.384(14) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.383(14) . ?
C29A C30A 1.364(17) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.402(18) . ?
C31A H31A 0.9500 . ?
C39A C40A 1.385(16) . ?
C39A C44A 1.462(16) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.403(19) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.471(16) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.347(14) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.403(13) . ?
C44A H44A 0.9500 . ?
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
I1 C1 C2 O4 -1.7(5) . . . . ?
I1 C1 C2 C3 178.1(3) . . . . ?
I1 C1 C6 O5 -1.1(5) . . . . ?
I1 C1 C6 C5 -178.7(3) . . . . ?
Si1 O1 C9 C8 -177.9(3) . . . . ?
Si1 C14 C15 C16 178.5(7) . . . . ?
Si1 C14 C19 C18 -177.8(6) . . . . ?
Si1 C20 C21 C22 178.9(4) . . . . ?
Si1 C20 C25 C24 -179.2(6) . . . . ?
Si2 O6 C34 C33 172.6(3) . . . . ?
Si2 C45 C46 C47 174.9(5) . . . . ?
Si2 C45 C50 C49 -174.8(5) . . . . ?
Si2 C39 C40 C41 -172(4) . . . . ?
Si2 C39 C44 C43 -172.8(17) . . . . ?
Si2 C39A C40A C41A 174(4) . . . . ?
Si2 C39A C44A C43A 173.0(14) . . . . ?
O1 Si1 C10 C11 -56.5(6) . . . . ?
O1 Si1 C10 C12 -177.7(6) . . . . ?
O1 Si1 C10 C13 62.2(5) . . . . ?
O1 Si1 C14 C15 -77.5(5) . . . . ?
O1 Si1 C14 C19 99.6(6) . . . . ?
O1 Si1 C20 C21 157.4(4) . . . . ?
O1 Si1 C20 C25 -23.6(5) . . . . ?
O4 C2 C3 C4 -179.0(4) . . . . ?
O4 C7 C8 N1 -178.0(4) . . . . ?
O4 C7 C8 C9 -55.9(5) . . . . ?
O4 C7 C26 C27 -36(2) . . . . ?
O4 C7 C26 C31 144(3) . . . . ?
O4 C7 C26A C27A -59(3) . . . . ?
O4 C7 C26A C31A 130(4) . . . . ?
O5 C32 C33 N3 169.8(4) . . . . ?
O5 C32 C33 C34 -63.8(4) . . . . ?
O5 C32 C51 C52 -37.6(6) . . . . ?
O5 C32 C51 C56 143.4(4) . . . . ?
O6 Si2 C35 C36 -67.5(5) . . . . ?
O6 Si2 C35 C37 172.1(4) . . . . ?
O6 Si2 C35 C38 51.8(5) . . . . ?
O6 Si2 C45 C46 153.8(4) . . . . ?
O6 Si2 C45 C50 -31.1(5) . . . . ?
O6 Si2 C39 C40 14(6) . . . . ?
O6 Si2 C39 C44 161(2) . . . . ?
O6 Si2 C39A C40A -4(5) . . . . ?
O6 Si2 C39A C44A -155.7(19) . . . . ?
N1 C8 C9 O1 53.9(5) . . . . ?
N3 C33 C34 O6 67.5(5) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C2 O4 C7 C8 166.0(4) . . . . ?
C2 O4 C7 C26 -70.5(9) . . . . ?
C2 O4 C7 C26A -78.9(13) . . . . ?
C2 C1 C6 O5 178.8(3) . . . . ?
C2 C1 C6 C5 1.3(6) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C4 C5 C6 O5 -177.4(4) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C6 O5 C32 C33 164.6(3) . . . . ?
C6 O5 C32 C51 -73.6(5) . . . . ?
C6 C1 C2 O4 178.3(4) . . . . ?
C6 C1 C2 C3 -1.8(6) . . . . ?
C7 O4 C2 C1 174.5(4) . . . . ?
C7 O4 C2 C3 -5.3(7) . . . . ?
C7 C8 C9 O1 -63.2(5) . . . . ?
C7 C26 C27 C28 -178.8(14) . . . . ?
C7 C26 C31 C30 179(3) . . . . ?
C7 C26A C27A C28A -177(2) . . . . ?
C7 C26A C31A C30A 176(4) . . . . ?
C8 C7 C26 C27 81(2) . . . . ?
C8 C7 C26 C31 -98(3) . . . . ?
C8 C7 C26A C27A 56(3) . . . . ?
C8 C7 C26A C31A -115(4) . . . . ?
C10 Si1 O1 C9 175.5(4) . . . . ?
C10 Si1 C14 C15 165.4(5) . . . . ?
C10 Si1 C14 C19 -17.5(6) . . . . ?
C10 Si1 C20 C21 -88.8(5) . . . . ?
C10 Si1 C20 C25 90.2(5) . . . . ?
C14 Si1 O1 C9 51.9(4) . . . . ?
C14 Si1 C10 C11 64.0(6) . . . . ?
C14 Si1 C10 C12 -57.2(7) . . . . ?
C14 Si1 C10 C13 -177.3(5) . . . . ?
C14 Si1 C20 C21 38.6(5) . . . . ?
C14 Si1 C20 C25 -142.3(5) . . . . ?
C14 C15 C16 C17 1.1(15) . . . . ?
C15 C14 C19 C18 -0.6(10) . . . . ?
C15 C16 C17 C18 -3.7(17) . . . . ?
C16 C17 C18 C19 4.1(16) . . . . ?
C17 C18 C19 C14 -2.0(14) . . . . ?
C19 C14 C15 C16 1.0(10) . . . . ?
C20 Si1 O1 C9 -65.4(4) . . . . ?
C20 Si1 C10 C11 -172.2(5) . . . . ?
C20 Si1 C10 C12 66.5(7) . . . . ?
C20 Si1 C10 C13 -53.6(5) . . . . ?
C20 Si1 C14 C15 39.4(5) . . . . ?
C20 Si1 C14 C19 -143.5(5) . . . . ?
C20 C21 C22 C23 0.6(9) . . . . ?
C21 C20 C25 C24 -0.1(10) . . . . ?
C21 C22 C23 C24 -0.7(11) . . . . ?
C22 C23 C24 C25 0.5(12) . . . . ?
C23 C24 C25 C20 -0.1(12) . . . . ?
C25 C20 C21 C22 -0.2(8) . . . . ?
C32 O5 C6 C1 171.5(3) . . . . ?
C32 O5 C6 C5 -11.1(6) . . . . ?
C32 C33 C34 O6 -63.1(5) . . . . ?
C32 C51 C52 C53 -179.3(6) . . . . ?
C32 C51 C56 C55 178.1(4) . . . . ?
C33 C32 C51 C52 77.7(5) . . . . ?
C33 C32 C51 C56 -101.3(5) . . . . ?
C35 Si2 O6 C34 -169.3(4) . . . . ?
C35 Si2 C45 C46 -92.0(5) . . . . ?
C35 Si2 C45 C50 83.1(5) . . . . ?
C35 Si2 C39 C40 -103(5) . . . . ?
C35 Si2 C39 C44 43(3) . . . . ?
C35 Si2 C39A C40A -118(4) . . . . ?
C35 Si2 C39A C44A 90(2) . . . . ?
C45 Si2 O6 C34 -53.2(4) . . . . ?
C45 Si2 C35 C36 175.9(5) . . . . ?
C45 Si2 C35 C37 55.4(5) . . . . ?
C45 Si2 C35 C38 -64.8(5) . . . . ?
C45 Si2 C39 C40 133(5) . . . . ?
C45 Si2 C39 C44 -81(3) . . . . ?
C45 Si2 C39A C40A 119(4) . . . . ?
C45 Si2 C39A C44A -33(2) . . . . ?
C45 C46 C47 C48 -0.8(10) . . . . ?
C46 C45 C50 C49 0.8(9) . . . . ?
C46 C47 C48 C49 1.8(11) . . . . ?
C47 C48 C49 C50 -1.5(11) . . . . ?
C48 C49 C50 C45 0.2(10) . . . . ?
C50 C45 C46 C47 -0.4(8) . . . . ?
C51 C32 C33 N3 50.8(5) . . . . ?
C51 C32 C33 C34 177.1(4) . . . . ?
C51 C52 C53 C54 0.8(10) . . . . ?
C52 C51 C56 C55 -0.8(7) . . . . ?
C52 C53 C54 C55 -0.1(10) . . . . ?
C52 C53 C54 N4 -175.1(9) . . . . ?
C52 C53 C54 N4A 168.7(17) . . . . ?
C53 C54 C55 C56 -1.0(9) . . . . ?
C53 C54 N4 O7 20.3(15) . . . . ?
C53 C54 N4 O8 -164.1(13) . . . . ?
C53 C54 N4A O7A 10(3) . . . . ?
C53 C54 N4A O8A -167(2) . . . . ?
C54 C55 C56 C51 1.5(7) . . . . ?
C55 C54 N4 O7 -154.8(12) . . . . ?
C55 C54 N4 O8 20.8(18) . . . . ?
C55 C54 N4A O7A 180(2) . . . . ?
C55 C54 N4A O8A 3(3) . . . . ?
C56 C51 C52 C53 -0.3(9) . . . . ?
O2 N2 C29 C28 19.7(16) . . . . ?
O2 N2 C29 C30 -157.4(15) . . . . ?
O3 N2 C29 C28 -162.7(14) . . . . ?
O3 N2 C29 C30 20(2) . . . . ?
N2 C29 C30 C31 177(2) . . . . ?
N4 C54 C55 C56 173.7(9) . . . . ?
C26 C7 C8 N1 63.3(9) . . . . ?
C26 C7 C8 C9 -174.6(8) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C26 C31 C30 0(5) . . . . ?
C27 C28 C29 N2 -176.2(11) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C31 0(3) . . . . ?
C29 C30 C31 C26 0(5) . . . . ?
C31 C26 C27 C28 1(4) . . . . ?
C39 Si2 O6 C34 66.1(12) . . . . ?
C39 Si2 C35 C36 51.3(10) . . . . ?
C39 Si2 C35 C37 -69.2(10) . . . . ?
C39 Si2 C35 C38 170.6(9) . . . . ?
C39 Si2 C45 C46 36.3(9) . . . . ?
C39 Si2 C45 C50 -148.6(9) . . . . ?
C39 C40 C41 C42 -44(9) . . . . ?
C40 C39 C44 C43 -24(6) . . . . ?
C40 C41 C42 C43 33(5) . . . . ?
C41 C42 C43 C44 -20(3) . . . . ?
C42 C43 C44 C39 16(3) . . . . ?
C44 C39 C40 C41 39(9) . . . . ?
O2A N2A C29A C28A -22(2) . . . . ?
O2A N2A C29A C30A 152(2) . . . . ?
O3A N2A C29A C28A 167(2) . . . . ?
O3A N2A C29A C30A -19(3) . . . . ?
N2A C29A C30A C31A -179(4) . . . . ?
N4A C54 C55 C56 -170.6(15) . . . . ?
C26A C7 C8 N1 62.7(10) . . . . ?
C26A C7 C8 C9 -175.2(10) . . . . ?
C26A C27A C28A C29A 1(3) . . . . ?
C27A C26A C31A C30A 4(8) . . . . ?
C27A C28A C29A N2A 177.8(15) . . . . ?
C27A C28A C29A C30A 4(3) . . . . ?
C28A C29A C30A C31A -5(5) . . . . ?
C29A C30A C31A C26A 1(7) . . . . ?
C31A C26A C27A C28A -5(5) . . . . ?
C39A Si2 O6 C34 73.1(10) . . . . ?
C39A Si2 C35 C36 48.8(8) . . . . ?
C39A Si2 C35 C37 -71.7(8) . . . . ?
C39A Si2 C35 C38 168.1(7) . . . . ?
C39A Si2 C45 C46 31.9(9) . . . . ?
C39A Si2 C45 C50 -153.0(8) . . . . ?
C39A C40A C41A C42A 35(8) . . . . ?
C40A C39A C44A C43A 20(5) . . . . ?
C40A C41A C42A C43A -25(4) . . . . ?
C41A C42A C43A C44A 15(3) . . . . ?
C42A C43A C44A C39A -12(3) . . . . ?
C44A C39A C40A C41A -33(8) . . . . ?