#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:56:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570879.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_1570879
loop_
_publ_author_name
'Liao, Qiuyan'
'Li, Aisen'
'Huang, Arui'
'Wang, Jiaqiang'
'Chang, Kai'
'Li, Hehua'
'Yao, Pengfei'
'Zhong, Cheng'
'Xie, Peidong'
'Wang, Jinfeng'
'Li, Zhen'
'Li, Qianqian'
_publ_section_title
;
 Controllable π-π coupling of intramolecular dimer models in
 aggregated states.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4364
_journal_page_last               4373
_journal_paper_doi               10.1039/d3sc05533g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C51 H46 O, C H2 Br2'
_chemical_formula_sum            'C52 H48 Br2 O'
_chemical_formula_weight         848.767
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2021-12-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                93.844(9)
_cell_angle_beta                 114.095(9)
_cell_angle_gamma                108.298(9)
_cell_formula_units_Z            2
_cell_length_a                   12.795(9)
_cell_length_b                   13.079(9)
_cell_length_c                   14.955(10)
_cell_measurement_reflns_used    1206
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.64
_cell_measurement_theta_min      2.77
_cell_volume                     2113(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9882
_diffrn_measured_fraction_theta_max 0.9882
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_unetI/netI     0.2191
_diffrn_reflns_Laue_measured_fraction_full 0.9882
_diffrn_reflns_Laue_measured_fraction_max 0.9882
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16640
_diffrn_reflns_point_group_measured_fraction_full 0.9882
_diffrn_reflns_point_group_measured_fraction_max 0.9882
_diffrn_reflns_theta_full        25.0270
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.68
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3725
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.4997.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       needle
_exptl_crystal_F_000             875.508
_exptl_crystal_preparation       'solvent evaporation'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.0356
_refine_diff_density_min         -0.8903
_refine_diff_density_rms         0.1594
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             12.0990
_refine_ls_goodness_of_fit_ref   0.9525
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    98
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7384
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.9508
_refine_ls_R_factor_all          0.2441
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.0027
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.3248
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2454
_reflns_number_total             7384
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           mo_210513a_0m
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_original_cell_volume        2113(2)
_cod_database_code               1570879
_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
2. Restrained distances
 C52-Br1 = C52-Br2 = C52a-Br2a = C52a-Br1a
 1.94 with sigma of 0.02
 Br1-Br2 \\sim Br1a-Br2a
 with sigma of 0.04
 C44-C46 \\sim C44-C46a
 with sigma of 0.02
 C44-C47 \\sim C44-C47a
 with sigma of 0.02
 C44-C45 \\sim C44-C45a
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq, Uanis(C47a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C45a) = Uanis(C45)
Uanis(C46a) = Uanis(C46)
4. Others
 Sof(Br1a)=Sof(C52a)=Sof(H52c)=Sof(H52d)=Sof(Br2a)=1-FVAR(1)
 Sof(Br1)=Sof(C52)=Sof(H52a)=Sof(H52b)=Sof(Br2)=FVAR(1)
 Sof(C45a)=Sof(H45d)=Sof(H45e)=Sof(H45f)=Sof(C46a)=Sof(H46d)=Sof(H46e)=
 Sof(H46f)=Sof(C47a)=Sof(H47d)=Sof(H47e)=Sof(H47f)=1-FVAR(2)
 Sof(C46)=Sof(H46a)=Sof(H46b)=Sof(H46c)=Sof(C47)=Sof(H47a)=Sof(H47b)=Sof(H47c)=
 Sof(C45)=Sof(H45a)=Sof(H45b)=Sof(H45c)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C52(H52a,H52b), C52a(H52c,H52d)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18),
 C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C29(H29), C30(H30), C31(H31),
  C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41)
5.c Idealised Me refined as rotating group:
 C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C46(H46a,H46b,H46c), C47(H47a,H47b,
 H47c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c), C45(H45a,
 H45b,H45c), C45a(H45d,H45e,H45f), C46a(H46d,H46e,H46f), C47a(H47d,H47e,H47f)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
O1 O 0.7663(4) 0.0030(3) 0.2473(3) 0.0449(12) Uani 1.000000 . . .
C1 C 0.8478(5) 0.1099(5) 0.2677(5) 0.0388(16) Uani 1.000000 . . .
C2 C 0.8383(6) 0.1871(5) 0.3282(5) 0.0394(16) Uani 1.000000 . . .
C3 C 0.9159(6) 0.2970(5) 0.3495(5) 0.0432(17) Uani 1.000000 . . .
H3 H 0.9097(6) 0.3499(5) 0.3898(5) 0.052(2) Uiso 1.000000 R . .
C4 C 1.0031(6) 0.3312(5) 0.3128(5) 0.0400(16) Uani 1.000000 . . .
C5 C 1.0064(5) 0.2486(5) 0.2523(5) 0.0403(16) Uani 1.000000 . . .
H5 H 1.0632(5) 0.2686(5) 0.2267(5) 0.048(2) Uiso 1.000000 R . .
C6 C 0.9303(5) 0.1375(5) 0.2273(4) 0.0341(15) Uani 1.000000 . . .
C7 C 0.9409(5) 0.0535(5) 0.1606(5) 0.0356(15) Uani 1.000000 . . .
C8 C 0.8487(5) -0.0613(5) 0.1453(4) 0.0333(15) Uani 1.000000 . . .
C9 C 0.8421(6) -0.1524(5) 0.0857(5) 0.0412(16) Uani 1.000000 . . .
H9 H 0.8970(6) -0.1411(5) 0.0581(5) 0.049(2) Uiso 1.000000 R . .
C10 C 0.7569(6) -0.2600(5) 0.0653(5) 0.0399(16) Uani 1.000000 . . .
C11 C 0.6786(6) -0.2726(5) 0.1097(5) 0.0418(16) Uani 1.000000 . . .
H11 H 0.6216(6) -0.3429(5) 0.0988(5) 0.050(2) Uiso 1.000000 R . .
C12 C 0.6816(5) -0.1846(5) 0.1700(5) 0.0359(15) Uani 1.000000 . . .
C13 C 0.7670(5) -0.0798(5) 0.1857(5) 0.0369(16) Uani 1.000000 . . .
C53 C 0.7038(7) 0.1382(5) 0.5144(6) 0.0503(19) Uani 1.000000 . . .
C15 C 0.7519(9) 0.1451(6) 0.6210(7) 0.070(2) Uani 1.000000 . . .
H15 H 0.6972(9) 0.1282(6) 0.6488(7) 0.084(3) Uiso 1.000000 R . .
C16 C 0.8712(10) 0.1748(7) 0.6803(7) 0.075(2) Uani 1.000000 . . .
H16 H 0.8985(10) 0.1814(7) 0.7491(7) 0.091(3) Uiso 1.000000 R . .
C17 C 0.9592(8) 0.1971(6) 0.6416(7) 0.070(2) Uani 1.000000 . . .
H17 H 1.0427(8) 0.2161(6) 0.6840(7) 0.084(3) Uiso 1.000000 R . .
C18 C 0.9179(7) 0.1897(5) 0.5418(6) 0.0549(19) Uani 1.000000 . . .
H18 H 0.9751(7) 0.2043(5) 0.5164(6) 0.066(2) Uiso 1.000000 R . .
C19 C 0.7909(6) 0.1605(5) 0.4735(6) 0.0454(18) Uani 1.000000 . . .
C20 C 0.7483(6) 0.1571(5) 0.3704(5) 0.0398(16) Uani 1.000000 . . .
C21 C 0.6219(6) 0.1270(5) 0.3067(5) 0.0439(17) Uani 1.000000 . . .
C22 C 0.5713(7) 0.1181(6) 0.2020(6) 0.066(2) Uani 1.000000 . . .
H22 H 0.6241(7) 0.1306(6) 0.1724(6) 0.079(3) Uiso 1.000000 R . .
C23 C 0.4506(8) 0.0926(8) 0.1430(7) 0.086(3) Uani 1.000000 . . .
H23 H 0.4208(8) 0.0875(8) 0.0742(7) 0.104(3) Uiso 1.000000 R . .
C24 C 0.3683(8) 0.0732(7) 0.1879(8) 0.088(3) Uani 1.000000 . . .
H24 H 0.2847(8) 0.0570(7) 0.1480(8) 0.105(3) Uiso 1.000000 R . .
C25 C 0.4093(7) 0.0781(7) 0.2837(8) 0.070(2) Uani 1.000000 . . .
H25 H 0.3535(7) 0.0640(7) 0.3105(8) 0.084(3) Uiso 1.000000 R . .
C26 C 0.5354(7) 0.1042(5) 0.3487(6) 0.0539(19) Uani 1.000000 . . .
C27 C 0.5786(7) 0.1098(6) 0.4508(6) 0.058(2) Uani 1.000000 . . .
H27 H 0.5229(7) 0.0943(6) 0.4777(6) 0.070(2) Uiso 1.000000 R . .
C28 C 0.5424(7) -0.2367(5) 0.3537(6) 0.0508(19) Uani 1.000000 . . .
C29 C 0.5853(9) -0.2406(6) 0.4574(6) 0.068(2) Uani 1.000000 . . .
H29 H 0.5279(9) -0.2655(6) 0.4819(6) 0.082(3) Uiso 1.000000 R . .
C30 C 0.7030(9) -0.2100(7) 0.5190(6) 0.079(3) Uani 1.000000 . . .
H30 H 0.7278(9) -0.2117(7) 0.5865(6) 0.095(3) Uiso 1.000000 R . .
C31 C 0.7925(8) -0.1744(7) 0.4840(6) 0.078(3) Uani 1.000000 . . .
H31 H 0.8759(8) -0.1521(7) 0.5286(6) 0.093(3) Uiso 1.000000 R . .
C32 C 0.7583(7) -0.1725(6) 0.3872(6) 0.0567(19) Uani 1.000000 . . .
H32 H 0.8188(7) -0.1504(6) 0.3655(6) 0.068(2) Uiso 1.000000 R . .
C33 C 0.6318(6) -0.2035(5) 0.3159(5) 0.0457(17) Uani 1.000000 . . .
C34 C 0.5922(6) -0.2043(5) 0.2134(5) 0.0430(17) Uani 1.000000 . . .
C35 C 0.4645(6) -0.2337(5) 0.1469(5) 0.0429(17) Uani 1.000000 . . .
C36 C 0.4198(7) -0.2339(5) 0.0435(6) 0.058(2) Uani 1.000000 . . .
H36 H 0.4751(7) -0.2135(5) 0.0165(6) 0.070(2) Uiso 1.000000 R . .
C37 C 0.2985(8) -0.2632(6) -0.0162(6) 0.069(2) Uani 1.000000 . . .
H37 H 0.2705(8) -0.2623(6) -0.0841(6) 0.083(3) Uiso 1.000000 R . .
C38 C 0.2122(7) -0.2955(6) 0.0238(7) 0.071(2) Uani 1.000000 . . .
H38 H 0.1282(7) -0.3172(6) -0.0184(7) 0.086(3) Uiso 1.000000 R . .
C39 C 0.2515(7) -0.2949(6) 0.1215(7) 0.065(2) Uani 1.000000 . . .
H39 H 0.1943(7) -0.3137(6) 0.1468(7) 0.078(3) Uiso 1.000000 R . .
C40 C 0.3788(6) -0.2661(5) 0.1877(6) 0.0495(18) Uani 1.000000 . . .
C41 C 0.4180(7) -0.2673(6) 0.2880(6) 0.057(2) Uani 1.000000 . . .
H41 H 0.3600(7) -0.2889(6) 0.3123(6) 0.069(2) Uiso 1.000000 R . .
C42 C 0.9129(7) 0.0834(5) 0.0577(5) 0.057(2) Uani 1.000000 . . .
H42a H 0.8296(14) 0.080(3) 0.0259(15) 0.085(3) Uiso 1.000000 GR . .
H42b H 0.969(3) 0.1566(14) 0.0668(6) 0.085(3) Uiso 1.000000 GR . .
H42c H 0.923(4) 0.032(2) 0.0160(12) 0.085(3) Uiso 1.000000 GR . .
C43 C 1.0730(6) 0.0531(5) 0.2101(6) 0.055(2) Uani 1.000000 . . .
H43a H 1.1312(7) 0.1242(12) 0.217(3) 0.083(3) Uiso 1.000000 GR . .
H43b H 1.0913(14) 0.037(3) 0.2754(13) 0.083(3) Uiso 1.000000 GR . .
H43c H 1.0786(12) -0.003(2) 0.1689(16) 0.083(3) Uiso 1.000000 GR . .
C44 C 1.0876(6) 0.4514(5) 0.3377(5) 0.0494(18) Uani 1.000000 D . .
C46 C 1.218(9) 0.467(19) 0.353(15) 0.11(2) Uani 0.48(6) D . 1
C47 C 1.022(4) 0.505(2) 0.256(2) 0.099(10) Uani 0.48(6) D U 1
C48 C 0.7554(6) -0.3540(5) 0.0005(5) 0.0497(18) Uani 1.000000 . . .
C49 C 0.8779(9) -0.3692(8) 0.0485(9) 0.136(5) Uani 1.000000 . . .
H49a H 0.9434(13) -0.303(3) 0.056(6) 0.204(7) Uiso 1.000000 GR . .
H49b H 0.892(4) -0.386(7) 0.113(3) 0.204(7) Uiso 1.000000 GR . .
H49c H 0.876(3) -0.429(5) 0.006(3) 0.204(7) Uiso 1.000000 GR . .
C50 C 0.7401(10) -0.3274(7) -0.1012(7) 0.112(4) Uani 1.000000 . . .
H50a H 0.663(3) -0.318(6) -0.135(2) 0.169(6) Uiso 1.000000 GR . .
H50b H 0.807(4) -0.261(3) -0.0909(8) 0.169(6) Uiso 1.000000 GR . .
H50c H 0.741(7) -0.387(3) -0.142(2) 0.169(6) Uiso 1.000000 GR . .
C51 C 0.6488(9) -0.4613(6) -0.0221(8) 0.115(4) Uani 1.000000 . . .
H51a H 0.650(4) -0.478(3) 0.0398(8) 0.173(6) Uiso 1.000000 GR . .
H51b H 0.5722(10) -0.454(2) -0.063(5) 0.173(6) Uiso 1.000000 GR . .
H51c H 0.657(4) -0.5200(14) -0.058(5) 0.173(6) Uiso 1.000000 GR . .
Br1 Br 0.5096(5) 0.4486(7) 0.3700(4) 0.154(2) Uani 0.492(9) D . 1
C52 C 0.6036(16) 0.5208(12) 0.3224(13) 0.085(6) Uani 0.492(9) D . 1
H52a H 0.5566(16) 0.5538(12) 0.2728(13) 0.102(7) Uiso 0.492(9) R . 1
H52b H 0.6708(16) 0.5812(12) 0.3768(13) 0.102(7) Uiso 0.492(9) R . 1
C45 C 1.110(12) 0.522(11) 0.431(5) 0.109(13) Uani 0.48(6) D . 1
Br2 Br 0.6787(6) 0.4482(7) 0.2595(4) 0.168(3) Uani 0.492(9) D . 1
Br1a Br 0.5209(7) 0.3893(7) 0.3603(5) 0.200(3) Uani 0.508(9) D . 2
C52a C 0.6189(19) 0.3862(13) 0.3077(18) 0.120(8) Uani 0.508(9) D . 2
H52c H 0.6782(19) 0.3572(13) 0.3500(18) 0.143(10) Uiso 0.508(9) R . 2
H52d H 0.5702(19) 0.3348(13) 0.2427(18) 0.143(10) Uiso 0.508(9) R . 2
Br2a Br 0.7080(6) 0.5249(6) 0.2900(5) 0.187(3) Uani 0.508(9) D . 2
C45a C 1.081(11) 0.519(10) 0.417(5) 0.109(13) Uani 0.52(6) D . 2
C46a C 1.222(8) 0.454(17) 0.376(14) 0.11(2) Uani 0.52(6) D . 2
C47a C 1.064(2) 0.4929(15) 0.2408(12) 0.059(8) Uani 0.52(6) D U 2
H46a H 1.267(10) 0.544(19) 0.37(2) 0.17(3) Uiso 0.48(6) GR . 1
H46b H 1.256(11) 0.43(2) 0.407(18) 0.17(3) Uiso 0.48(6) GR . 1
H46c H 1.213(9) 0.43(2) 0.292(16) 0.17(3) Uiso 0.48(6) GR . 1
H47a H 0.945(7) 0.499(10) 0.255(7) 0.149(15) Uiso 0.48(6) GR . 1
H47b H 1.073(7) 0.582(3) 0.270(6) 0.149(15) Uiso 0.48(6) GR . 1
H47c H 1.008(12) 0.469(8) 0.192(3) 0.149(15) Uiso 0.48(6) GR . 1
H45a H 1.15(2) 0.598(11) 0.433(9) 0.16(2) Uiso 0.48(6) GR . 1
H45b H 1.032(12) 0.512(17) 0.431(9) 0.16(2) Uiso 0.48(6) GR . 1
H45c H 1.160(18) 0.501(14) 0.488(5) 0.16(2) Uiso 0.48(6) GR . 1
H45d H 1.05(2) 0.473(11) 0.456(10) 0.16(2) Uiso 0.52(6) GR . 2
H45e H 1.161(11) 0.574(15) 0.460(10) 0.16(2) Uiso 0.52(6) GR . 2
H45f H 1.024(15) 0.555(14) 0.386(5) 0.16(2) Uiso 0.52(6) GR . 2
H46d H 1.279(8) 0.529(17) 0.400(17) 0.17(3) Uiso 0.52(6) GR . 2
H46e H 1.240(10) 0.42(2) 0.429(16) 0.17(3) Uiso 0.52(6) GR . 2
H46f H 1.229(9) 0.42(2) 0.321(14) 0.17(3) Uiso 0.52(6) GR . 2
H47d H 0.985(4) 0.499(7) 0.213(4) 0.088(12) Uiso 0.52(6) GR . 2
H47e H 1.127(5) 0.564(3) 0.2552(17) 0.088(12) Uiso 0.52(6) GR . 2
H47f H 1.066(8) 0.442(4) 0.193(3) 0.088(12) Uiso 0.52(6) GR . 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C13 O1 C1 119.5(4) . . ?
C2 C1 O1 115.2(5) . . ?
C6 C1 O1 122.0(5) . . ?
C6 C1 C2 122.8(5) . . ?
C3 C2 C1 117.9(5) . . ?
C20 C2 C1 122.5(5) . . ?
C20 C2 C3 119.6(5) . . ?
C4 C3 C2 122.7(6) . . ?
C5 C4 C3 115.7(5) . . ?
C44 C4 C3 121.8(6) . . ?
C44 C4 C5 122.5(5) . . ?
C6 C5 C4 124.4(5) . . ?
C5 C6 C1 116.5(5) . . ?
C7 C6 C1 123.0(5) . . ?
C7 C6 C5 120.4(5) . . ?
C8 C7 C6 110.1(5) . . ?
C42 C7 C6 109.3(5) . . ?
C42 C7 C8 108.9(5) . . ?
C43 C7 C6 109.6(5) . . ?
C43 C7 C8 109.1(5) . . ?
C43 C7 C42 109.7(5) . . ?
C9 C8 C7 120.0(5) . . ?
C13 C8 C7 122.5(5) . . ?
C13 C8 C9 117.4(5) . . ?
C10 C9 C8 123.4(6) . . ?
C11 C10 C9 115.9(5) . . ?
C48 C10 C9 120.3(5) . . ?
C48 C10 C11 123.7(6) . . ?
C12 C11 C10 122.9(6) . . ?
C13 C12 C11 118.2(5) . . ?
C34 C12 C11 119.8(5) . . ?
C34 C12 C13 122.0(5) . . ?
C8 C13 O1 122.7(5) . . ?
C12 C13 O1 115.1(5) . . ?
C12 C13 C8 122.2(5) . . ?
C19 C53 C15 117.3(7) . . ?
C27 C53 C15 122.9(7) . . ?
C27 C53 C19 119.8(7) . . ?
C16 C15 C53 122.0(7) . . ?
C17 C16 C15 121.8(8) . . ?
C18 C17 C16 118.2(8) . . ?
C19 C18 C17 123.2(7) . . ?
C18 C19 C53 117.6(7) . . ?
C20 C19 C53 119.1(7) . . ?
C20 C19 C18 123.3(6) . . ?
C19 C20 C2 119.7(6) . . ?
C21 C20 C2 119.6(6) . . ?
C21 C20 C19 120.7(6) . . ?
C22 C21 C20 124.2(6) . . ?
C26 C21 C20 119.6(7) . . ?
C26 C21 C22 116.3(7) . . ?
C23 C22 C21 123.1(7) . . ?
C24 C23 C22 118.9(8) . . ?
C25 C24 C23 120.7(8) . . ?
C26 C25 C24 122.5(7) . . ?
C25 C26 C21 118.5(7) . . ?
C27 C26 C21 119.2(7) . . ?
C27 C26 C25 122.3(7) . . ?
C26 C27 C53 121.6(7) . . ?
C33 C28 C29 118.3(7) . . ?
C41 C28 C29 122.5(7) . . ?
C41 C28 C33 119.2(7) . . ?
C30 C29 C28 121.9(8) . . ?
C31 C30 C29 120.6(8) . . ?
C32 C31 C30 120.4(8) . . ?
C33 C32 C31 122.1(7) . . ?
C32 C33 C28 116.5(6) . . ?
C34 C33 C28 119.7(7) . . ?
C34 C33 C32 123.8(6) . . ?
C33 C34 C12 120.5(6) . . ?
C35 C34 C12 118.6(6) . . ?
C35 C34 C33 120.7(6) . . ?
C36 C35 C34 123.0(6) . . ?
C40 C35 C34 117.7(6) . . ?
C40 C35 C36 119.3(6) . . ?
C37 C36 C35 120.8(7) . . ?
C38 C37 C36 120.3(8) . . ?
C39 C38 C37 120.4(7) . . ?
C40 C39 C38 121.5(7) . . ?
C39 C40 C35 117.7(7) . . ?
C41 C40 C35 121.4(7) . . ?
C41 C40 C39 120.9(7) . . ?
C40 C41 C28 121.3(6) . . ?
C46 C44 C4 113(8) . . ?
C47 C44 C4 107.5(11) . . ?
C47 C44 C46 114(6) . . ?
C45 C44 C4 116(6) . . ?
C45 C44 C46 104(10) . . ?
C45 C44 C47 102(5) . . ?
C45a C44 C4 112(6) . . ?
C45a C44 C46 116(10) . . ?
C45a C44 C47 93(4) . . ?
C45a C44 C45 13(8) . . ?
C46a C44 C4 107(7) . . ?
C46a C44 C46 14(11) . . ?
C46a C44 C47 128(5) . . ?
C46a C44 C45 97(9) . . ?
C46a C44 C45a 110(9) . . ?
C47a C44 C4 109.6(8) . . ?
C47a C44 C46 89(6) . . ?
C47a C44 C47 27.3(12) . . ?
C47a C44 C45 121(5) . . ?
C47a C44 C45a 116(5) . . ?
C47a C44 C46a 103(5) . . ?
C49 C48 C10 110.4(6) . . ?
C50 C48 C10 110.0(6) . . ?
C50 C48 C49 106.5(7) . . ?
C51 C48 C10 112.6(6) . . ?
C51 C48 C49 110.8(7) . . ?
C51 C48 C50 106.4(7) . . ?
Br2 C52 Br1 121.4(8) . . ?
Br2a C52a Br1a 116.0(9) . . ?
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
O1 C1 1.379(6) . ?
O1 C13 1.379(6) . ?
C1 C2 1.378(8) . ?
C1 C6 1.386(8) . ?
C2 C3 1.392(8) . ?
C2 C20 1.491(8) . ?
C3 C4 1.402(8) . ?
C4 C5 1.384(8) . ?
C4 C44 1.518(8) . ?
C5 C6 1.393(7) . ?
C6 C7 1.509(8) . ?
C7 C8 1.524(8) . ?
C7 C42 1.539(9) . ?
C7 C43 1.546(8) . ?
C8 C9 1.398(7) . ?
C8 C13 1.375(8) . ?
C9 C10 1.404(8) . ?
C10 C11 1.388(8) . ?
C10 C48 1.504(8) . ?
C11 C12 1.394(8) . ?
C12 C13 1.391(8) . ?
C12 C34 1.498(8) . ?
C53 C15 1.440(10) . ?
C53 C19 1.441(9) . ?
C53 C27 1.394(9) . ?
C15 C16 1.321(11) . ?
C16 C17 1.427(11) . ?
C17 C18 1.349(10) . ?
C18 C19 1.426(9) . ?
C19 C20 1.401(9) . ?
C20 C21 1.404(9) . ?
C21 C22 1.409(10) . ?
C21 C26 1.447(9) . ?
C22 C23 1.341(10) . ?
C23 C24 1.435(12) . ?
C24 C25 1.297(11) . ?
C25 C26 1.412(10) . ?
C26 C27 1.382(10) . ?
C28 C29 1.429(10) . ?
C28 C33 1.437(9) . ?
C28 C41 1.390(9) . ?
C29 C30 1.311(10) . ?
C30 C31 1.411(11) . ?
C31 C32 1.335(10) . ?
C32 C33 1.429(9) . ?
C33 C34 1.402(9) . ?
C34 C35 1.427(9) . ?
C35 C36 1.412(9) . ?
C35 C40 1.428(9) . ?
C36 C37 1.343(10) . ?
C37 C38 1.426(10) . ?
C38 C39 1.335(10) . ?
C39 C40 1.422(10) . ?
C40 C41 1.378(10) . ?
C44 C46 1.54(3) . ?
C44 C47 1.53(2) . ?
C44 C45 1.48(3) . ?
C44 C45a 1.48(3) . ?
C44 C46a 1.56(3) . ?
C44 C47a 1.529(16) . ?
C48 C49 1.519(11) . ?
C48 C50 1.530(11) . ?
C48 C51 1.518(9) . ?
Br1 C52 1.710(14) . ?
C52 Br2 1.975(13) . ?
Br1a C52a 1.739(16) . ?
C52a Br2a 1.917(15) . ?
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
O1 C1 C2 C3 -178.4(5) . . . . ?
O1 C1 C2 C20 1.2(7) . . . . ?
O1 C1 C6 C5 179.0(6) . . . . ?
O1 C1 C6 C7 -1.8(7) . . . . ?
O1 C13 C8 C7 -3.4(7) . . . . ?
O1 C13 C8 C9 178.7(6) . . . . ?
O1 C13 C12 C11 -179.0(5) . . . . ?
O1 C13 C12 C34 2.6(7) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C1 C2 C20 C19 108.9(6) . . . . ?
C1 C2 C20 C21 -71.9(7) . . . . ?
C1 C6 C5 C4 -0.9(7) . . . . ?
C1 C6 C7 C8 0.5(7) . . . . ?
C1 C6 C7 C42 120.1(6) . . . . ?
C1 C6 C7 C43 -119.6(6) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C2 C3 C4 C44 -179.5(6) . . . . ?
C2 C20 C19 C53 176.1(5) . . . . ?
C2 C20 C19 C18 -1.2(7) . . . . ?
C2 C20 C21 C22 2.9(7) . . . . ?
C2 C20 C21 C26 -176.4(5) . . . . ?
C3 C4 C5 C6 -0.0(7) . . . . ?
C3 C4 C44 C46 143(8) . . . . ?
C3 C4 C44 C47 -90(2) . . . . ?
C3 C4 C44 C45 23(5) . . . . ?
C3 C4 C44 C45a 10(4) . . . . ?
C3 C4 C44 C46a 130(7) . . . . ?
C3 C4 C44 C47a -119.2(15) . . . . ?
C4 C5 C6 C7 180.0(6) . . . . ?
C5 C6 C7 C8 179.6(5) . . . . ?
C5 C6 C7 C42 -60.8(6) . . . . ?
C5 C6 C7 C43 59.5(6) . . . . ?
C6 C7 C8 C9 179.9(5) . . . . ?
C6 C7 C8 C13 2.0(6) . . . . ?
C7 C8 C9 C10 -177.8(5) . . . . ?
C7 C8 C13 C12 178.9(6) . . . . ?
C8 C9 C10 C11 -1.1(7) . . . . ?
C8 C9 C10 C48 -180.0(6) . . . . ?
C8 C13 C12 C11 -1.1(7) . . . . ?
C8 C13 C12 C34 -179.5(6) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C9 C10 C48 C49 61.7(8) . . . . ?
C9 C10 C48 C50 -55.5(7) . . . . ?
C9 C10 C48 C51 -173.9(7) . . . . ?
C10 C11 C12 C13 0.1(8) . . . . ?
C10 C11 C12 C34 178.6(6) . . . . ?
C11 C12 C34 C33 106.2(6) . . . . ?
C11 C12 C34 C35 -68.2(6) . . . . ?
C12 C34 C33 C28 -171.9(5) . . . . ?
C12 C34 C33 C32 7.2(7) . . . . ?
C12 C34 C35 C36 -6.8(6) . . . . ?
C12 C34 C35 C40 172.0(5) . . . . ?
C53 C15 C16 C17 -2.8(8) . . . . ?
C53 C19 C18 C17 0.0(7) . . . . ?
C53 C19 C20 C21 -3.1(7) . . . . ?
C53 C27 C26 C21 0.7(8) . . . . ?
C53 C27 C26 C25 -178.5(7) . . . . ?
C15 C16 C17 C18 1.6(9) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 C20 177.4(6) . . . . ?
C18 C19 C20 C21 179.6(6) . . . . ?
C19 C20 C21 C22 -177.9(6) . . . . ?
C19 C20 C21 C26 2.8(7) . . . . ?
C20 C21 C22 C23 -177.9(7) . . . . ?
C20 C21 C26 C25 177.7(6) . . . . ?
C20 C21 C26 C27 -1.6(7) . . . . ?
C21 C22 C23 C24 0.0(9) . . . . ?
C21 C26 C25 C24 0.5(8) . . . . ?
C22 C23 C24 C25 -1.4(10) . . . . ?
C23 C24 C25 C26 1.1(11) . . . . ?
C24 C25 C26 C27 179.7(8) . . . . ?
C28 C29 C30 C31 -1.7(9) . . . . ?
C28 C33 C32 C31 0.2(7) . . . . ?
C28 C33 C34 C35 2.4(7) . . . . ?
C28 C41 C40 C35 0.1(8) . . . . ?
C28 C41 C40 C39 -178.4(6) . . . . ?
C29 C30 C31 C32 -0.7(10) . . . . ?
C30 C31 C32 C33 1.4(10) . . . . ?
C31 C32 C33 C34 -178.9(7) . . . . ?
C32 C33 C34 C35 -178.5(6) . . . . ?
C33 C34 C35 C36 178.8(6) . . . . ?
C33 C34 C35 C40 -2.4(6) . . . . ?
C34 C35 C36 C37 179.4(6) . . . . ?
C34 C35 C40 C39 179.7(6) . . . . ?
C34 C35 C40 C41 1.1(7) . . . . ?
C35 C36 C37 C38 -0.5(8) . . . . ?
C35 C40 C39 C38 2.3(7) . . . . ?
C36 C37 C38 C39 1.4(9) . . . . ?
C37 C38 C39 C40 -2.3(9) . . . . ?
C38 C39 C40 C41 -179.1(7) . . . . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C52 Br1 1 1.9400 0.0200 0.2304
C52 Br2 1 1.9400 0.0200 -0.0355
C52a Br1a 1 1.9400 0.0200 0.2008
C52a Br2a 1 1.9400 0.0200 0.0234
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C44 C46 1 2
C44 C47 1 3
C44 C45 1 4
C44 C45a 1 4
C44 C46a 1 2
C44 C47a 1 3
Br1 Br2 1 1
Br1a Br2a 1 1
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0400 3.1587 0.0569 0.0569
2 0.0200 1.5487 0.0136 0.0136
3 0.0200 1.5283 0.0005 0.0005
4 0.0200 1.4839 0.0001 0.0001
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C47 0.0100
C47a 0.0100
