#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:00:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178455 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/76/4027637.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_4027637
loop_
_publ_author_name
'Stephen Hanessian'
'Ramkrishna Reddy Vakiti'
'Stéphane Dorich'
'Shyamapada Banerjee'
'Benoît Deschênes-Simard'
_publ_section_title
;
 Total Synthesis of Pactamycin and Pactamycate: A Detailed Account
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9458
_journal_page_last               9472
_journal_paper_doi               10.1021/jo301638z
_journal_volume                  77
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C40 H42 Br N O7 Si'
_chemical_formula_sum            'C40 H42 Br N O7 Si'
_chemical_formula_weight         756.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   26.146(2)
_cell_length_b                   26.146(2)
_cell_length_c                   9.7191(8)
_cell_measurement_reflns_used    25723
_cell_measurement_temperature    150
_cell_measurement_theta_max      53.46
_cell_measurement_theta_min      3.38
_cell_volume                     5754.0(8)
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_collection       'APEX2  (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            78980
_diffrn_reflns_theta_full        57.13
_diffrn_reflns_theta_max         57.13
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       needle
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
The crystal structure has been squeezed out with PLATON to remove high
disordered solvent contribution from its solvate structure.
PLATON found a total of 203 A^3 solvent accessible void volume with 
contribution from 73 electrons per cell. The accessible void may contain either
a molecule of ethyl acetate or hexane used as crystallization solvent.
;
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), 2299 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.10(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     802
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.1036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1434P)²+11.5630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2734
_refine_ls_wR_factor_ref         0.2959
_reflns_number_gt                2775
_reflns_number_total             5086
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo301638z_si_004.cif
_cod_data_source_block           bent98
_cod_original_cell_volume        5754.1(8)
_cod_database_code               4027637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.56907(8) 0.61795(8) 1.0204(3) 0.1119(6) Uani 1 1 d U . .
O1 O 0.6773(4) 0.6150(4) 0.3909(9) 0.097(3) Uani 1 1 d DU . .
O2 O 0.5820(4) 0.5520(4) 0.3401(9) 0.096(3) Uani 1 1 d U . .
C2 C 0.6929(5) 0.6087(6) 0.2436(12) 0.087(4) Uani 1 1 d DU . .
H2 H 0.6621 0.6051 0.1769 0.105 Uiso 1 1 calc R A 1
C10 C 0.6205(6) 0.5820(6) 0.4244(14) 0.078(3) Uani 1 1 d U . .
C11 C 0.6087(3) 0.5934(3) 0.5693(6) 0.080(2) Uani 1 1 d GU . .
C12 C 0.5507(3) 0.5672(3) 0.6155(7) 0.092(3) Uani 1 1 d GU . .
H12 H 0.5191 0.5433 0.5550 0.111 Uiso 1 1 calc R B .
C13 C 0.5389(3) 0.5758(4) 0.7504(7) 0.093(3) Uani 1 1 d GU B .
H13 H 0.4993 0.5579 0.7820 0.112 Uiso 1 1 calc R . .
C14 C 0.5852(4) 0.6107(4) 0.8389(7) 0.090(3) Uani 1 1 d GU . .
C15 C 0.6432(3) 0.6369(3) 0.7927(7) 0.094(3) Uani 1 1 d GU B .
H15 H 0.6748 0.6607 0.8532 0.113 Uiso 1 1 calc R . .
C16 C 0.6549(3) 0.6283(3) 0.6578(7) 0.087(3) Uani 1 1 d GU . .
H16 H 0.6946 0.6462 0.6262 0.105 Uiso 1 1 calc R B .
SiA Si 0.7731(2) 0.4984(2) 0.5725(5) 0.0917(16) Uani 0.59 1 d PDU B 1
O3A O 0.7314(4) 0.5571(5) 0.1296(9) 0.096(4) Uani 0.59 1 d PDU B 1
O4A O 0.8022(4) 0.5505(4) 0.4475(7) 0.079(3) Uani 0.59 1 d PDU B 1
O5A O 0.8150(5) 0.6624(5) 0.4041(9) 0.079(3) Uani 0.59 1 d PDU B 1
H5A H 0.7846 0.6560 0.4477 0.118 Uiso 0.59 1 calc PRD B 1
O6A O 0.8022(5) 0.7665(4) 0.1518(8) 0.075(4) Uani 0.59 1 d PDU B 1
O7A O 0.8391(5) 0.8272(4) -0.4890(7) 0.101(4) Uani 0.59 1 d PDU B 1
N1A N 0.7611(6) 0.6736(4) 0.0562(9) 0.096(5) Uani 0.59 1 d PD B 1
C1A C 0.7573(4) 0.6679(4) 0.2143(10) 0.090(4) Uani 0.59 1 d PDU B 1
C3A C 0.6968(4) 0.5578(6) 0.2491(15) 0.092(4) Uani 0.59 1 d PDU B 1
H3A H 0.6673 0.5212 0.2980 0.110 Uiso 0.59 1 calc PR B 1
C4A C 0.7659(4) 0.5797(4) 0.2455(12) 0.085(4) Uani 0.59 1 d PDU B 1
C5A C 0.7991(4) 0.6445(5) 0.2568(12) 0.087(5) Uani 0.59 1 d PDU B 1
C6A C 0.7769(5) 0.7278(6) 0.2690(12) 0.085(3) Uani 0.59 1 d PDU B 1
H6A H 0.8058 0.7385 0.3462 0.102 Uiso 0.59 1 calc PR B 1
C7A C 0.7226(6) 0.7341(7) 0.3101(18) 0.085(3) Uani 0.59 1 d PDU B 1
H7A H 0.7359 0.7754 0.3327 0.127 Uiso 0.59 1 calc PR B 1
H7B H 0.7031 0.7092 0.3903 0.127 Uiso 0.59 1 calc PR B 1
H7C H 0.6947 0.7216 0.2330 0.127 Uiso 0.59 1 calc PR B 1
C8A C 0.7873(6) 0.5373(7) 0.3086(11) 0.073(5) Uani 0.59 1 d PDU B 1
H8A H 0.7553 0.4957 0.2997 0.088 Uiso 0.59 1 calc PR B 1
H8B H 0.8220 0.5420 0.2568 0.088 Uiso 0.59 1 calc PR B 1
C9A C 0.8602(6) 0.6717(10) 0.1676(19) 0.111(9) Uani 0.59 1 d PDU B 1
H9A H 0.8614 0.7004 0.1009 0.167 Uiso 0.59 1 calc PR B 1
H9B H 0.8618 0.6397 0.1188 0.167 Uiso 0.59 1 calc PR B 1
H9C H 0.8942 0.6913 0.2298 0.167 Uiso 0.59 1 calc PR B 1
C17 C 0.7888(3) 0.5428(4) 0.7326(9) 0.095(5) Uani 0.59 1 d PDU B 1
C18 C 0.7524(5) 0.5723(6) 0.7429(16) 0.091(5) Uani 0.59 1 d PDU B 1
H18A H 0.7106 0.5423 0.7511 0.137 Uiso 0.59 1 calc PR B 1
H18B H 0.7583 0.5961 0.6602 0.137 Uiso 0.59 1 calc PR B 1
H18C H 0.7646 0.5980 0.8242 0.137 Uiso 0.59 1 calc PR B 1
C19 C 0.8540(5) 0.5908(7) 0.7361(17) 0.147(8) Uani 0.59 1 d PDU B 1
H19A H 0.8612 0.6164 0.8160 0.220 Uiso 0.59 1 calc PR B 1
H19B H 0.8639 0.6144 0.6517 0.220 Uiso 0.59 1 calc PR B 1
H19C H 0.8786 0.5724 0.7429 0.220 Uiso 0.59 1 calc PR B 1
C20 C 0.7773(9) 0.5033(7) 0.8574(11) 0.111(5) Uani 0.59 1 d PDU B 1
H20A H 0.8086 0.4932 0.8648 0.166 Uiso 0.59 1 calc PR B 1
H20B H 0.7391 0.4671 0.8471 0.166 Uiso 0.59 1 calc PR B 1
H20C H 0.7770 0.5242 0.9408 0.166 Uiso 0.59 1 calc PR B 1
C21 C 0.6953(2) 0.4514(3) 0.5257(6) 0.060(3) Uani 0.59 1 d PGDU B 1
C22 C 0.6542(3) 0.4700(3) 0.5424(8) 0.049(3) Uani 0.59 1 d PGDU B 1
H22 H 0.6662 0.5078 0.5800 0.059 Uiso 0.59 1 calc PR B 1
C23 C 0.5958(3) 0.4331(4) 0.5040(11) 0.079(5) Uani 0.59 1 d PGDU B 1
H23 H 0.5677 0.4458 0.5153 0.094 Uiso 0.59 1 calc PR B 1
C24 C 0.5783(3) 0.3777(4) 0.4489(13) 0.056(4) Uani 0.59 1 d PGDU B 1
H24 H 0.5384 0.3525 0.4227 0.067 Uiso 0.59 1 calc PR B 1
C25 C 0.6194(3) 0.3592(3) 0.4323(13) 0.085(5) Uani 0.59 1 d PGDU B 1
H25 H 0.6074 0.3213 0.3947 0.102 Uiso 0.59 1 calc PR B 1
C26 C 0.6778(3) 0.3960(3) 0.4707(9) 0.076(4) Uani 0.59 1 d PGDU B 1
H26 H 0.7059 0.3834 0.4594 0.092 Uiso 0.59 1 calc PR B 1
C27 C 0.8169(3) 0.4613(3) 0.5743(8) 0.079(4) Uani 0.59 1 d PGDU B 1
C28 C 0.8697(3) 0.4826(5) 0.5024(10) 0.093(4) Uani 0.59 1 d PGDU B 1
H28 H 0.8843 0.5177 0.4492 0.112 Uiso 0.59 1 calc PR B 1
C29 C 0.9011(4) 0.4527(6) 0.5084(13) 0.116(6) Uani 0.59 1 d PGDU B 1
H29 H 0.9371 0.4673 0.4593 0.139 Uiso 0.59 1 calc PR B 1
C30 C 0.8797(4) 0.4014(6) 0.5862(16) 0.095(5) Uani 0.59 1 d PGDU B 1
H30 H 0.9012 0.3810 0.5903 0.114 Uiso 0.59 1 calc PR B 1
C31 C 0.8270(5) 0.3801(5) 0.6581(15) 0.107(5) Uani 0.59 1 d PGDU B 1
H31 H 0.8124 0.3451 0.7113 0.129 Uiso 0.59 1 calc PR B 1
C32 C 0.7956(4) 0.4100(4) 0.6522(11) 0.094(5) Uani 0.59 1 d PGDU B 1
H32 H 0.7595 0.3954 0.7013 0.113 Uiso 0.59 1 calc PR B 1
C33 C 0.7880(4) 0.7278(5) 0.0331(10) 0.076(6) Uani 0.59 1 d PDU B 1
C34 C 0.8010(3) 0.7551(4) -0.0973(6) 0.078(5) Uani 0.59 1 d PGDU B 1
C35 C 0.8095(5) 0.7259(4) -0.2067(8) 0.076(5) Uani 0.59 1 d PGDU B 1
H35 H 0.8064 0.6885 -0.1926 0.091 Uiso 0.59 1 calc PR B 1
C36 C 0.8226(6) 0.7514(4) -0.3368(8) 0.100(5) Uani 0.59 1 d PGDU B 1
H36 H 0.8284 0.7315 -0.4115 0.121 Uiso 0.59 1 calc PR B 1
C37 C 0.8272(6) 0.8062(4) -0.3574(6) 0.107(6) Uani 0.59 1 d PGDU B 1
C38 C 0.8186(6) 0.8353(4) -0.2480(8) 0.098(5) Uani 0.59 1 d PGDU B 1
H38 H 0.8217 0.8728 -0.2621 0.117 Uiso 0.59 1 calc PR B 1
C39 C 0.8056(5) 0.8098(5) -0.1180(7) 0.081(4) Uani 0.59 1 d PGDU B 1
H39 H 0.7997 0.8297 -0.0432 0.097 Uiso 0.59 1 calc PR B 1
C40 C 0.8432(10) 0.8827(7) -0.5160(12) 0.121(7) Uani 0.59 1 d PDU B 1
H40A H 0.8057 0.8805 -0.4924 0.182 Uiso 0.59 1 calc PR B 1
H40B H 0.8517 0.8924 -0.6137 0.182 Uiso 0.59 1 calc PR B 1
H40C H 0.8750 0.9134 -0.4603 0.182 Uiso 0.59 1 calc PR B 1
SiB Si 0.7827(3) 0.5176(3) 0.5831(6) 0.0917(16) Uani 0.41 1 d PD B 2
O3B O 0.7503(7) 0.5761(7) 0.1317(12) 0.096(4) Uani 0.41 1 d PDU B 2
O4B O 0.8102(5) 0.5735(6) 0.4669(10) 0.079(3) Uani 0.41 1 d PDU B 2
O5B O 0.8089(7) 0.6790(7) 0.4247(13) 0.079(3) Uani 0.41 1 d PDU B 2
H5B H 0.7769 0.6721 0.4611 0.118 Uiso 0.41 1 calc PR B 2
O6B O 0.7828(8) 0.7749(4) 0.1989(12) 0.075(4) Uani 0.41 1 d PDU B 2
O7B O 0.8473(8) 0.8849(6) -0.3997(9) 0.101(4) Uani 0.41 1 d PDU B 2
N1B N 0.7597(9) 0.6911(6) 0.0750(11) 0.096(5) Uani 0.41 1 d PD B 2
C1B C 0.7494(6) 0.6757(5) 0.2296(12) 0.090(4) Uani 0.41 1 d PDU B 2
C3B C 0.7073(6) 0.5655(6) 0.2420(19) 0.092(4) Uani 0.41 1 d PDU B 2
H3B H 0.6815 0.5257 0.2833 0.110 Uiso 0.41 1 calc PR B 2
C4B C 0.7778(6) 0.5999(6) 0.2554(13) 0.085(4) Uani 0.41 1 d PDU B 2
C5B C 0.7990(6) 0.6632(6) 0.2749(15) 0.087(5) Uani 0.41 1 d PDU B 2
C6B C 0.7538(7) 0.7282(6) 0.2997(14) 0.085(3) Uani 0.41 1 d PDU B 2
H6B H 0.7758 0.7374 0.3887 0.102 Uiso 0.41 1 calc PR B 2
C7B C 0.6914(9) 0.7217(10) 0.315(2) 0.085(3) Uani 0.41 1 d PDU B 2
H7D H 0.6954 0.7610 0.3214 0.127 Uiso 0.41 1 calc PR B 2
H7E H 0.6723 0.6992 0.3985 0.127 Uiso 0.41 1 calc PR B 2
H7F H 0.6672 0.7010 0.2347 0.127 Uiso 0.41 1 calc PR B 2
C8B C 0.8066(7) 0.5650(9) 0.3246(13) 0.073(5) Uani 0.41 1 d PDU B 2
H8C H 0.7823 0.5223 0.3037 0.088 Uiso 0.41 1 calc PR B 2
H8D H 0.8466 0.5793 0.2864 0.088 Uiso 0.41 1 calc PR B 2
C9B C 0.8618(7) 0.7029(11) 0.195(3) 0.111(9) Uani 0.41 1 d PDU B 2
H9D H 0.8893 0.7350 0.2549 0.167 Uiso 0.41 1 calc PR B 2
H9E H 0.8552 0.7195 0.1108 0.167 Uiso 0.41 1 calc PR B 2
H9F H 0.8786 0.6779 0.1705 0.167 Uiso 0.41 1 calc PR B 2
C57 C 0.8025(5) 0.5581(6) 0.7501(11) 0.095(5) Uani 0.41 1 d PDU B 2
C58 C 0.7675(9) 0.5883(10) 0.776(2) 0.091(5) Uani 0.41 1 d PDU B 2
H58A H 0.7812 0.6224 0.7148 0.137 Uiso 0.41 1 calc PR B 2
H58B H 0.7728 0.6017 0.8722 0.137 Uiso 0.41 1 calc PR B 2
H58C H 0.7256 0.5606 0.7591 0.137 Uiso 0.41 1 calc PR B 2
C59 C 0.8680(7) 0.6054(10) 0.749(2) 0.147(8) Uani 0.41 1 d PDU B 2
H59A H 0.8752 0.6356 0.8183 0.220 Uiso 0.41 1 calc PR B 2
H59B H 0.8789 0.6237 0.6581 0.220 Uiso 0.41 1 calc PR B 2
H59C H 0.8918 0.5871 0.7711 0.220 Uiso 0.41 1 calc PR B 2
C60 C 0.7930(13) 0.5154(10) 0.8666(14) 0.111(5) Uani 0.41 1 d PDU B 2
H60A H 0.7863 0.5306 0.9528 0.166 Uiso 0.41 1 calc PR B 2
H60B H 0.8280 0.5112 0.8760 0.166 Uiso 0.41 1 calc PR B 2
H60C H 0.7585 0.4768 0.8462 0.166 Uiso 0.41 1 calc PR B 2
C61 C 0.7039(3) 0.4730(4) 0.5445(9) 0.060(3) Uani 0.41 1 d PGDU B 2
C62 C 0.6649(4) 0.4931(5) 0.5737(12) 0.049(3) Uani 0.41 1 d PGDU B 2
H62 H 0.6789 0.5305 0.6159 0.059 Uiso 0.41 1 calc PR B 2
C63 C 0.6054(4) 0.4583(6) 0.5412(16) 0.079(5) Uani 0.41 1 d PGDU B 2
H63 H 0.5787 0.4720 0.5611 0.094 Uiso 0.41 1 calc PR B 2
C64 C 0.5849(4) 0.4035(6) 0.4794(19) 0.056(4) Uani 0.41 1 d PGDU B 2
H64 H 0.5442 0.3798 0.4572 0.067 Uiso 0.41 1 calc PR B 2
C65 C 0.6239(4) 0.3835(5) 0.4502(19) 0.085(5) Uani 0.41 1 d PGDU B 2
H65 H 0.6099 0.3460 0.4080 0.102 Uiso 0.41 1 calc PR B 2
C66 C 0.6834(4) 0.4182(4) 0.4827(14) 0.076(4) Uani 0.41 1 d PGDU B 2
H66 H 0.7101 0.4045 0.4628 0.092 Uiso 0.41 1 calc PR B 2
C67 C 0.8258(4) 0.4805(5) 0.5635(11) 0.079(4) Uani 0.41 1 d PGDU B 2
C68 C 0.8766(4) 0.5029(7) 0.4836(14) 0.093(4) Uani 0.41 1 d PGDU B 2
H68 H 0.8902 0.5390 0.4351 0.112 Uiso 0.41 1 calc PR B 2
C69 C 0.9076(5) 0.4725(8) 0.475(2) 0.116(6) Uani 0.41 1 d PGDU B 2
H69 H 0.9423 0.4879 0.4200 0.139 Uiso 0.41 1 calc PR B 2
C70 C 0.8877(7) 0.4198(8) 0.546(2) 0.095(5) Uani 0.41 1 d PGDU B 2
H70 H 0.9088 0.3990 0.5394 0.114 Uiso 0.41 1 calc PR B 2
C71 C 0.8369(7) 0.3973(7) 0.625(2) 0.107(5) Uani 0.41 1 d PGDU B 2
H71 H 0.8233 0.3612 0.6739 0.129 Uiso 0.41 1 calc PR B 2
C72 C 0.8059(5) 0.4276(5) 0.6344(17) 0.094(5) Uani 0.41 1 d PGDU B 2
H72 H 0.7712 0.4123 0.6890 0.113 Uiso 0.41 1 calc PR B 2
C73 C 0.7743(6) 0.7443(6) 0.0681(12) 0.076(6) Uani 0.41 1 d PDU B 2
C74 C 0.7925(4) 0.7809(5) -0.0494(9) 0.078(5) Uani 0.41 1 d PGDU B 2
C75 C 0.7855(6) 0.7559(5) -0.1792(10) 0.076(5) Uani 0.41 1 d PGDU B 2
H75 H 0.7687 0.7144 -0.1885 0.091 Uiso 0.41 1 calc PRD B 2
C76 C 0.8030(7) 0.7917(6) -0.2954(8) 0.100(5) Uani 0.41 1 d PGDU B 2
H76 H 0.7981 0.7746 -0.3842 0.121 Uiso 0.41 1 calc PR B 2
C77 C 0.8275(7) 0.8524(6) -0.2818(9) 0.107(6) Uani 0.41 1 d PGDU B 2
C78 C 0.8346(8) 0.8774(5) -0.1520(11) 0.098(5) Uani 0.41 1 d PGDU B 2
H78 H 0.8514 0.9189 -0.1427 0.117 Uiso 0.41 1 calc PR B 2
C79 C 0.8171(7) 0.8416(6) -0.0358(9) 0.081(4) Uani 0.41 1 d PGDU B 2
H79 H 0.8219 0.8587 0.0530 0.097 Uiso 0.41 1 calc PR B 2
C80 C 0.8339(14) 0.8539(12) -0.5272(14) 0.121(7) Uani 0.41 1 d PDU B 2
H80A H 0.8534 0.8820 -0.6024 0.182 Uiso 0.41 1 calc PR B 2
H80B H 0.7911 0.8327 -0.5417 0.182 Uiso 0.41 1 calc PR B 2
H80C H 0.8481 0.8255 -0.5250 0.182 Uiso 0.41 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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_publ_flag
C10 O1 C2 115.7(10) y
C3B C2 O1 107.5(11) y
C3A C2 O1 102.7(10) y
C3B C2 C1B 114.3(11) y
C3A C2 C1B 124.8(11) y
O1 C2 C1B 96.4(10) y
C3B C2 C1A 101.6(11) y
C3A C2 C1A 112.2(10) y
O1 C2 C1A 105.4(9) y
C3B C2 H2 117.2 ?
C3A C2 H2 112.0 ?
O1 C2 H2 112.0 ?
C1B C2 H2 107.5 ?
C1A C2 H2 112.0 ?
O2 C10 O1 122.8(12) y
O2 C10 C11 124.6(12) y
O1 C10 C11 111.9(11) y
C12 C11 C16 120.0 y
C12 C11 C10 119.1(7) y
C16 C11 C10 120.8(7) y
C13 C12 C11 120.0 y
C13 C12 H12 120.0 ?
C11 C12 H12 120.0 ?
C12 C13 C14 120.0 y
C12 C13 H13 120.0 ?
C14 C13 H13 120.0 ?
C15 C14 C13 120.0 y
C15 C14 BR1 120.5(4) y
C13 C14 BR1 119.4(4) y
C14 C15 C16 120.0 y
C14 C15 H15 120.0 ?
C16 C15 H15 120.0 ?
C15 C16 C11 120.0 y
C15 C16 H16 120.0 ?
C11 C16 H16 120.0 ?
O4A SIA C21 105.2(4) y
O4A SIA C27 106.5(4) y
C21 SIA C27 115.3(3) y
O4A SIA C17 103.1(4) y
C21 SIA C17 116.7(3) y
C27 SIA C17 108.8(4) y
C4A O3A C3A 68.0(7) y
C8A O4A SIA 122.3(9) y
C6A O6A C33 105.6(8) y
C37 O7A C40 117.9(6) y
C33 N1A C1A 105.1(9) y
C6A C1A N1A 106.6(8) y
C6A C1A C5A 112.5(9) y
N1A C1A C5A 106.1(9) y
C6A C1A C2 125.6(10) y
N1A C1A C2 104.4(8) y
C5A C1A C2 100.0(8) y
C2 C3A O3A 108.8(12) y
C2 C3A C4A 105.6(9) y
O3A C3A C4A 53.1(6) y
C2 C3A H3A 123.1 ?
O3A C3A H3A 123.1 ?
C4A C3A H3A 123.1 ?
O3A C4A C5A 115.9(10) y
O3A C4A C8A 113.5(10) y
C5A C4A C8A 124.3(9) y
O3A C4A C3A 58.9(7) y
C5A C4A C3A 108.6(10) y
C8A C4A C3A 118.0(9) y
C4A C5A O5A 110.0(9) y
C4A C5A C1A 108.0(8) y
O5A C5A C1A 105.7(10) y
C4A C5A C9A 110.3(12) y
O5A C5A C9A 108.2(9) y
C1A C5A C9A 114.6(10) y
O6A C6A C1A 104.6(9) y
O6A C6A C7A 104.5(12) y
C1A C6A C7A 110.5(9) y
O6A C6A H6A 112.2 ?
C1A C6A H6A 112.2 ?
C7A C6A H6A 112.2 ?
O4A C8A C4A 110.5(10) y
O4A C8A H8A 109.5 ?
C4A C8A H8A 109.5 ?
O4A C8A H8B 109.5 ?
C4A C8A H8B 109.5 ?
H8A C8A H8B 108.1 ?
C18 C17 C20 109.6(8) y
C18 C17 C19 108.0(8) y
C20 C17 C19 107.4(8) y
C18 C17 SIA 112.3(7) y
C20 C17 SIA 109.6(7) y
C19 C17 SIA 109.8(7) y
C22 C21 C26 120.0 y
C22 C21 SIA 122.0(2) y
C26 C21 SIA 118.0(2) y
C23 C22 C21 120.0 y
C23 C22 H22 120.0 ?
C21 C22 H22 120.0 ?
C22 C23 C24 120.0 y
C22 C23 H23 120.0 ?
C24 C23 H23 120.0 ?
C25 C24 C23 120.0 y
C25 C24 H24 120.0 ?
C23 C24 H24 120.0 ?
C26 C25 C24 120.0 y
C26 C25 H25 120.0 ?
C24 C25 H25 120.0 ?
C25 C26 C21 120.0 y
C25 C26 H26 120.0 ?
C21 C26 H26 120.0 ?
C32 C27 C28 120.0 y
C32 C27 SIA 117.34(16) y
C28 C27 SIA 122.66(16) y
C27 C28 C29 120.0 y
C27 C28 H28 120.0 ?
C29 C28 H28 120.0 ?
C30 C29 C28 120.0 y
C30 C29 H29 120.0 ?
C28 C29 H29 120.0 ?
C29 C30 C31 120.0 y
C29 C30 H30 120.0 ?
C31 C30 H30 120.0 ?
C32 C31 C30 120.0 y
C32 C31 H31 120.0 ?
C30 C31 H31 120.0 ?
C31 C32 C27 120.0 y
C31 C32 H32 120.0 ?
C27 C32 H32 120.0 ?
N1A C33 C34 126.3(10) y
N1A C33 O6A 116.8(9) y
C34 C33 O6A 116.6(10) y
C35 C34 C39 120.0 y
C35 C34 C33 118.3(8) y
C39 C34 C33 121.7(8) y
C36 C35 C34 120.0 y
C36 C35 H35 120.0 ?
C34 C35 H35 120.0 ?
C37 C36 C35 120.0 y
C37 C36 H36 120.0 ?
C35 C36 H36 120.0 ?
O7A C37 C36 115.7(5) y
O7A C37 C38 124.3(5) y
C36 C37 C38 120.0 y
C39 C38 C37 120.0 y
C39 C38 H38 120.0 ?
C37 C38 H38 120.0 ?
C38 C39 C34 120.0 y
C38 C39 H39 120.0 ?
C34 C39 H39 120.0 ?
O4B SIB C61 105.7(4) y
O4B SIB C67 106.2(5) y
C61 SIB C67 115.9(3) y
O4B SIB C57 102.3(5) y
C61 SIB C57 116.4(4) y
C67 SIB C57 108.9(4) y
C4B O3B C3B 68.2(7) y
C8B O4B SIB 123.8(11) y
C5B O5B H5B 109.5 ?
C6B O6B C73 104.8(9) y
C77 O7B C80 117.8(9) y
C73 N1B C1B 105.1(10) y
C6B C1B N1B 106.4(9) y
C6B C1B C5B 112.2(10) y
N1B C1B C5B 106.0(10) y
C6B C1B C2 124.3(12) y
N1B C1B C2 107.8(10) y
C5B C1B C2 98.8(9) y
C2 C3B O3B 110.8(13) y
C2 C3B C4B 104.6(10) y
O3B C3B C4B 53.0(6) y
C2 C3B H3B 122.7 ?
O3B C3B H3B 122.7 ?
C4B C3B H3B 122.7 ?
O3B C4B C5B 116.0(10) y
O3B C4B C8B 113.4(11) y
C5B C4B C8B 124.7(10) y
O3B C4B C3B 58.8(7) y
C5B C4B C3B 108.8(11) y
C8B C4B C3B 117.0(10) y
C4B C5B O5B 110.6(10) y
C4B C5B C1B 108.4(9) y
O5B C5B C1B 105.4(10) y
C4B C5B C9B 110.2(13) y
O5B C5B C9B 107.9(10) y
C1B C5B C9B 114.3(11) y
O6B C6B C1B 103.6(10) y
O6B C6B C7B 103.5(12) y
C1B C6B C7B 110.4(10) y
O6B C6B H6B 112.8 ?
C1B C6B H6B 112.8 ?
C7B C6B H6B 112.8 ?
C6B C7B H7D 109.5 ?
C6B C7B H7E 109.5 ?
H7D C7B H7E 109.5 ?
C6B C7B H7F 109.5 ?
H7D C7B H7F 109.5 ?
H7E C7B H7F 109.5 ?
O4B C8B C4B 109.9(11) y
O4B C8B H8C 109.7 ?
C4B C8B H8C 109.7 ?
O4B C8B H8D 109.7 ?
C4B C8B H8D 109.7 ?
H8C C8B H8D 108.2 ?
C5B C9B H9D 109.5 ?
C5B C9B H9E 109.5 ?
H9D C9B H9E 109.5 ?
C5B C9B H9F 109.5 ?
H9D C9B H9F 109.5 ?
H9E C9B H9F 109.5 ?
C58 C57 C60 110.0(9) y
C58 C57 C59 107.9(10) y
C60 C57 C59 107.6(10) y
C58 C57 SIB 112.2(8) y
C60 C57 SIB 109.5(8) y
C59 C57 SIB 109.5(8) y
C57 C58 H58A 109.5 ?
C57 C58 H58B 109.5 ?
H58A C58 H58B 109.5 ?
C57 C58 H58C 109.5 ?
H58A C58 H58C 109.5 ?
H58B C58 H58C 109.5 ?
C57 C59 H59A 109.5 ?
C57 C59 H59B 109.5 ?
H59A C59 H59B 109.5 ?
C57 C59 H59C 109.5 ?
H59A C59 H59C 109.5 ?
H59B C59 H59C 109.5 ?
C57 C60 H60A 109.5 ?
C57 C60 H60B 109.5 ?
H60A C60 H60B 109.5 ?
C57 C60 H60C 109.5 ?
H60A C60 H60C 109.5 ?
H60B C60 H60C 109.5 ?
C62 C61 C66 120.0 y
C62 C61 SIB 121.5(2) y
C66 C61 SIB 118.5(2) y
C61 C62 C63 120.0 y
C61 C62 H62 120.0 ?
C63 C62 H62 120.0 ?
C64 C63 C62 120.0 y
C64 C63 H63 120.0 ?
C62 C63 H63 120.0 ?
C63 C64 C65 120.0 y
C63 C64 H64 120.0 ?
C65 C64 H64 120.0 ?
C66 C65 C64 120.0 y
C66 C65 H65 120.0 ?
C64 C65 H65 120.0 ?
C65 C66 C61 120.0 y
C65 C66 H66 120.0 ?
C61 C66 H66 120.0 ?
C68 C67 C72 120.0 y
C68 C67 SIB 123.13(16) y
C72 C67 SIB 116.91(16) y
C67 C68 C69 120.0 y
C67 C68 H68 120.0 ?
C69 C68 H68 120.0 ?
C70 C69 C68 120.0 y
C70 C69 H69 120.0 ?
C68 C69 H69 120.0 ?
C69 C70 C71 120.0 y
C69 C70 H70 120.0 ?
C71 C70 H70 120.0 ?
C70 C71 C72 120.0 y
C70 C71 H71 120.0 ?
C72 C71 H71 120.0 ?
C71 C72 C67 120.0 y
C71 C72 H72 120.0 ?
C67 C72 H72 120.0 ?
N1B C73 C74 127.7(12) y
N1B C73 O6B 116.3(10) y
C74 C73 O6B 115.3(11) y
C75 C74 C79 120.0 y
C75 C74 C73 119.7(8) y
C79 C74 C73 120.3(8) y
C76 C75 C74 120.0 y
C76 C75 H75 120.0 ?
C74 C75 H75 120.0 ?
C75 C76 C77 120.0 y
C75 C76 H76 120.0 ?
C77 C76 H76 120.0 ?
O7B C77 C78 123.3(6) y
O7B C77 C76 116.5(6) y
C78 C77 C76 120.0 y
C79 C78 C77 120.0 y
C79 C78 H78 120.0 ?
C77 C78 H78 120.0 ?
C78 C79 C74 120.0 y
C78 C79 H79 120.0 ?
C74 C79 H79 120.0 ?
O7B C80 H80A 109.5 ?
O7B C80 H80B 109.5 ?
H80A C80 H80B 109.5 ?
O7B C80 H80C 109.5 ?
H80A C80 H80C 109.5 ?
H80B C80 H80C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C14 1.845(6) y
O1 C10 1.332(15) y
O1 C2 1.519(16) y
O2 C10 1.228(14) y
C2 C3b 1.357(19) y
C2 C3a 1.386(18) y
C2 C1b 1.637(16) y
C2 C1a 1.646(14) y
C2 H2 1.0000 ?
C10 C11 1.503(15) y
C11 C12 1.3900 y
C11 C16 1.3900 y
C12 C13 1.3900 y
C12 H12 0.9500 ?
C13 C14 1.3900 y
C13 H13 0.9500 ?
C14 C15 1.3900 y
C15 C16 1.3900 y
C15 H15 0.9500 ?
C16 H16 0.9500 ?
Sia O4a 1.696(9) y
Sia C21 1.833(5) y
Sia C27 1.833(7) y
Sia C17 1.860(10) y
O3a C4a 1.379(12) y
O3a C3a 1.478(14) y
O4a C8a 1.399(13) y
O5a C5a 1.499(13) y
O5a H5a 0.8400 ?
O6a C6a 1.446(13) y
O6a C33 1.454(14) y
O7a C37 1.366(5) y
O7a C40 1.426(9) y
N1a C33 1.248(14) y
N1a C1a 1.542(12) y
C1a C6a 1.481(17) y
C1a C5a 1.551(16) y
C3a C4a 1.600(13) y
C3a H3a 1.0000 ?
C4a C5a 1.472(14) y
C4a C8a 1.592(17) y
C5a C9a 1.636(17) y
C6a C7a 1.56(2) y
C6a H6a 1.0000 ?
C7a H7a 0.9800 ?
C7a H7b 0.9800 ?
C7a H7c 0.9800 ?
C8a H8a 0.9900 ?
C8a H8b 0.9900 ?
C9a H9a 0.9800 ?
C9a H9b 0.9800 ?
C9a H9c 0.9800 ?
C17 C18 1.499(12) y
C17 C20 1.523(12) y
C17 C19 1.531(11) y
C18 H18a 0.9800 ?
C18 H18b 0.9800 ?
C18 H18c 0.9800 ?
C19 H19a 0.9800 ?
C19 H19b 0.9800 ?
C19 H19c 0.9800 ?
C20 H20a 0.9800 ?
C20 H20b 0.9800 ?
C20 H20c 0.9800 ?
C21 C22 1.3900 y
C21 C26 1.3900 y
C22 C23 1.3900 y
C22 H22 0.9500 ?
C23 C24 1.3900 y
C23 H23 0.9500 ?
C24 C25 1.3900 y
C24 H24 0.9500 ?
C25 C26 1.3900 y
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C27 C32 1.3903 y
C27 C28 1.3904 y
C28 C29 1.3906 y
C28 H28 0.9500 ?
C29 C30 1.3901 y
C29 H29 0.9500 ?
C30 C31 1.3903 y
C30 H30 0.9500 ?
C31 C32 1.3899 y
C31 H31 0.9500 ?
C32 H32 0.9500 ?
C33 C34 1.411(11) y
C34 C35 1.3900 y
C34 C39 1.3900 y
C35 C36 1.3900 y
C35 H35 0.9500 ?
C36 C37 1.3900 y
C36 H36 0.9500 ?
C37 C38 1.3900 y
C38 C39 1.3900 y
C38 H38 0.9500 ?
C39 H39 0.9500 ?
C40 H40a 0.9800 ?
C40 H40b 0.9800 ?
C40 H40c 0.9800 ?
Sib O4b 1.696(9) y
Sib C61 1.829(5) y
Sib C67 1.829(7) y
Sib C57 1.864(10) y
O3b C4b 1.379(13) y
O3b C3b 1.477(14) y
O4b C8b 1.396(13) y
O5b C5b 1.500(14) y
O5b H5b 0.8400 ?
O6b C6b 1.448(14) y
O6b C73 1.459(14) y
O7b C77 1.365(7) y
O7b C80 1.425(10) y
N1b C73 1.247(15) y
N1b C1b 1.544(13) y
C1b C6b 1.484(17) y
C1b C5b 1.552(17) y
C3b C4b 1.602(14) y
C3b H3b 1.0000 ?
C4b C5b 1.471(14) y
C4b C8b 1.594(17) y
C5b C9b 1.637(17) y
C6b C7b 1.56(2) y
C6b H6b 1.0000 ?
C7b H7d 0.9800 ?
C7b H7e 0.9800 ?
C7b H7f 0.9800 ?
C8b H8c 0.9900 ?
C8b H8d 0.9900 ?
C9b H9d 0.9800 ?
C9b H9e 0.9800 ?
C9b H9f 0.9800 ?
C57 C58 1.499(13) y
C57 C60 1.522(12) y
C57 C59 1.532(12) y
C58 H58a 0.9800 ?
C58 H58b 0.9800 ?
C58 H58c 0.9800 ?
C59 H59a 0.9800 ?
C59 H59b 0.9800 ?
C59 H59c 0.9800 ?
C60 H60a 0.9800 ?
C60 H60b 0.9800 ?
C60 H60c 0.9800 ?
C61 C62 1.3900 y
C61 C66 1.3900 y
C62 C63 1.3900 y
C62 H62 0.9500 ?
C63 C64 1.3900 y
C63 H63 0.9500 ?
C64 C65 1.3900 y
C64 H64 0.9500 ?
C65 C66 1.3900 y
C65 H65 0.9500 ?
C66 H66 0.9500 ?
C67 C68 1.3903 y
C67 C72 1.3906 y
C68 C69 1.3905 y
C68 H68 0.9500 ?
C69 C70 1.3903 y
C69 H69 0.9500 ?
C70 C71 1.3904 y
C70 H70 0.9500 ?
C71 C72 1.3904 y
C71 H71 0.9500 ?
C72 H72 0.9500 ?
C73 C74 1.410(12) y
C74 C75 1.3900 y
C74 C79 1.3900 y
C75 C76 1.3900 y
C75 H75 0.9500 ?
C76 C77 1.3900 y
C76 H76 0.9500 ?
C77 C78 1.3900 y
C78 C79 1.3900 y
C78 H78 0.9500 ?
C79 H79 0.9500 ?
C80 H80a 0.9800 ?
C80 H80b 0.9800 ?
C80 H80c 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5A H5A O1 0.84 2.51 3.170(15) 135.7 y
O5B H5B O1 0.84 2.37 2.999(18) 132.6 y
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_publ_flag
C10 O1 C2 C3B -91.1(12) y
C10 O1 C2 C3A -81.3(12) y
C10 O1 C2 C1B 150.9(10) y
C10 O1 C2 C1A 161.1(10) y
C2 O1 C10 O2 -5.9(17) y
C2 O1 C10 C11 -176.9(9) y
O2 C10 C11 C12 2.4(15) y
O1 C10 C11 C12 173.3(7) y
O2 C10 C11 C16 -179.5(9) y
O1 C10 C11 C16 -8.6(12) y
C16 C11 C12 C13 0.0 y
C10 C11 C12 C13 178.1(8) y
C11 C12 C13 C14 0.0 y
C12 C13 C14 C15 0.0 y
C12 C13 C14 BR1 -176.3(6) y
C13 C14 C15 C16 0.0 y
BR1 C14 C15 C16 176.2(6) y
C14 C15 C16 C11 0.0 y
C12 C11 C16 C15 0.0 y
C10 C11 C16 C15 -178.1(8) y
C21 SIA O4A C8A -40.1(10) y
C27 SIA O4A C8A 82.7(10) y
C17 SIA O4A C8A -162.9(9) y
C33 N1A C1A C6A 10.1(15) y
C33 N1A C1A C5A -110.0(12) y
C33 N1A C1A C2 144.8(12) y
C3B C2 C1A C6A -147.7(13) y
C3A C2 C1A C6A -146.7(12) y
O1 C2 C1A C6A -35.7(14) y
C1B C2 C1A C6A 13.3(18) y
C3B C2 C1A N1A 89.2(13) y
C3A C2 C1A N1A 90.2(12) y
O1 C2 C1A N1A -158.8(10) y
C1B C2 C1A N1A -109.8(18) y
C3B C2 C1A C5A -20.5(13) y
C3A C2 C1A C5A -19.5(13) y
O1 C2 C1A C5A 91.5(10) y
C1B C2 C1A C5A 140.5(18) y
C3B C2 C3A O3A -42(5) y
O1 C2 C3A O3A -160.4(8) y
C1B C2 C3A O3A -53.2(15) y
C1A C2 C3A O3A -47.7(12) y
C3B C2 C3A C4A 14(5) y
O1 C2 C3A C4A -104.7(11) y
C1B C2 C3A C4A 2.4(16) y
C1A C2 C3A C4A 8.0(14) y
C4A O3A C3A C2 95.7(10) y
C3A O3A C4A C5A -97.0(12) y
C3A O3A C4A C8A 109.6(10) y
C2 C3A C4A O3A -102.1(12) y
C2 C3A C4A C5A 7.5(14) y
O3A C3A C4A C5A 109.6(11) y
C2 C3A C4A C8A 156.0(11) y
O3A C3A C4A C8A -101.9(11) y
O3A C4A C5A O5A 158.2(10) y
C8A C4A C5A O5A -51.6(14) y
C3A C4A C5A O5A 94.4(11) y
O3A C4A C5A C1A 43.3(13) y
C8A C4A C5A C1A -166.5(9) y
C3A C4A C5A C1A -20.5(12) y
O3A C4A C5A C9A -82.6(13) y
C8A C4A C5A C9A 67.6(14) y
C3A C4A C5A C9A -146.3(11) y
C6A C1A C5A C4A 158.7(9) y
N1A C1A C5A C4A -85.2(10) y
C2 C1A C5A C4A 23.2(11) y
C6A C1A C5A O5A 41.0(11) y
N1A C1A C5A O5A 157.1(8) y
C2 C1A C5A O5A -94.5(9) y
C6A C1A C5A C9A -78.0(13) y
N1A C1A C5A C9A 38.1(13) y
C2 C1A C5A C9A 146.5(11) y
C33 O6A C6A C1A 8.8(13) y
C33 O6A C6A C7A -107.4(12) y
N1A C1A C6A O6A -11.4(13) y
C5A C1A C6A O6A 104.5(11) y
C2 C1A C6A O6A -133.6(11) y
N1A C1A C6A C7A 100.5(12) y
C5A C1A C6A C7A -143.6(11) y
C2 C1A C6A C7A -21.7(16) y
SIA O4A C8A C4A 127.0(10) y
O3A C4A C8A O4A -158.0(10) y
C5A C4A C8A O4A 51.2(15) y
C3A C4A C8A O4A -92.0(13) y
O4A SIA C17 C18 70.0(8) y
C21 SIA C17 C18 -44.7(8) y
C27 SIA C17 C18 -177.2(7) y
O4A SIA C17 C20 -167.9(9) y
C21 SIA C17 C20 77.4(9) y
C27 SIA C17 C20 -55.1(9) y
O4A SIA C17 C19 -50.1(10) y
C21 SIA C17 C19 -164.8(8) y
C27 SIA C17 C19 62.7(9) y
O4A SIA C21 C22 -74.3(4) y
C27 SIA C21 C22 168.76(14) y
C17 SIA C21 C22 39.3(5) y
O4A SIA C21 C26 105.0(5) y
C27 SIA C21 C26 -12.0(3) y
C17 SIA C21 C26 -141.4(5) y
C26 C21 C22 C23 0.0 y
SIA C21 C22 C23 179.27(17) y
C21 C22 C23 C24 0.0 y
C22 C23 C24 C25 0.0 y
C23 C24 C25 C26 0.0 y
C24 C25 C26 C21 0.0 y
C22 C21 C26 C25 0.0 y
SIA C21 C26 C25 -179.30(16) y
O4A SIA C27 C32 -169.3(4) y
C21 SIA C27 C32 -53.1(3) y
C17 SIA C27 C32 80.1(4) y
O4A SIA C27 C28 11.1(4) y
C21 SIA C27 C28 127.3(2) y
C17 SIA C27 C28 -99.5(4) y
C32 C27 C28 C29 0.0 y
SIA C27 C28 C29 179.64(15) y
C27 C28 C29 C30 0.0 y
C28 C29 C30 C31 0.0 y
C29 C30 C31 C32 0.0 y
C30 C31 C32 C27 0.0 y
C28 C27 C32 C31 0.0 y
SIA C27 C32 C31 -179.66(14) y
C1A N1A C33 C34 -178.3(9) y
C1A N1A C33 O6A -4.6(17) y
C6A O6A C33 N1A -2.7(17) y
C6A O6A C33 C34 171.7(9) y
N1A C33 C34 C35 -30.1(14) y
O6A C33 C34 C35 156.2(10) y
N1A C33 C34 C39 150.1(14) y
O6A C33 C34 C39 -23.6(10) y
C39 C34 C35 C36 0.0 y
C33 C34 C35 C36 -179.8(3) y
C34 C35 C36 C37 0.0 y
C40 O7A C37 C36 178.9(12) y
C40 O7A C37 C38 0.1(17) y
C35 C36 C37 O7A -178.9(10) y
C35 C36 C37 C38 0.0 y
O7A C37 C38 C39 178.8(11) y
C36 C37 C38 C39 0.0 y
C37 C38 C39 C34 0.0 y
C35 C34 C39 C38 0.0 y
C33 C34 C39 C38 179.8(3) y
C61 SIB O4B C8B -58.3(12) y
C67 SIB O4B C8B 65.3(12) y
C57 SIB O4B C8B 179.4(11) y
C73 N1B C1B C6B 7.1(17) y
C73 N1B C1B C5B -112.6(14) y
C73 N1B C1B C2 142.4(15) y
C3B C2 C1B C6B -145.0(14) y
C3A C2 C1B C6B -142.8(14) y
O1 C2 C1B C6B -32.5(14) y
C1A C2 C1B C6B -165(2) y
C3B C2 C1B N1B 89.6(15) y
C3A C2 C1B N1B 91.9(15) y
O1 C2 C1B N1B -157.8(10) y
C1A C2 C1B N1B 69.2(17) y
C3B C2 C1B C5B -20.4(15) y
C3A C2 C1B C5B -18.2(16) y
O1 C2 C1B C5B 92.1(10) y
C1A C2 C1B C5B -40.8(16) y
C3A C2 C3B O3B 145(6) y
O1 C2 C3B O3B -150.7(11) y
C1B C2 C3B O3B -45.0(16) y
C1A C2 C3B O3B -40.2(14) y
C3A C2 C3B C4B -159(6) y
O1 C2 C3B C4B -95.2(12) y
C1B C2 C3B C4B 10.5(16) y
C1A C2 C3B C4B 15.3(14) y
C4B O3B C3B C2 93.0(12) y
C3B O3B C4B C5B -97.1(13) y
C3B O3B C4B C8B 108.4(11) y
C2 C3B C4B O3B -105.3(14) y
C2 C3B C4B C5B 4.4(16) y
O3B C3B C4B C5B 109.6(12) y
C2 C3B C4B C8B 152.4(12) y
O3B C3B C4B C8B -102.3(12) y
O3B C4B C5B O5B 161.0(12) y
C8B C4B C5B O5B -47.7(16) y
C3B C4B C5B O5B 97.3(13) y
O3B C4B C5B C1B 46.0(15) y
C8B C4B C5B C1B -162.7(11) y
C3B C4B C5B C1B -17.8(14) y
O3B C4B C5B C9B -79.8(15) y
C8B C4B C5B C9B 71.5(15) y
C3B C4B C5B C9B -143.6(12) y
C6B C1B C5B C4B 154.3(11) y
N1B C1B C5B C4B -89.9(11) y
C2 C1B C5B C4B 21.6(12) y
C6B C1B C5B O5B 36.0(12) y
N1B C1B C5B O5B 151.7(10) y
C2 C1B C5B O5B -96.8(10) y
C6B C1B C5B C9B -82.3(15) y
N1B C1B C5B C9B 33.5(14) y
C2 C1B C5B C9B 145.0(13) y
C73 O6B C6B C1B 19.2(15) y
C73 O6B C6B C7B -96.2(15) y
N1B C1B C6B O6B -16.5(14) y
C5B C1B C6B O6B 99.0(13) y
C2 C1B C6B O6B -142.5(12) y
N1B C1B C6B C7B 93.8(14) y
C5B C1B C6B C7B -150.7(13) y
C2 C1B C6B C7B -32.2(17) y
SIB O4B C8B C4B 126.7(11) y
O3B C4B C8B O4B -154.4(14) y
C5B C4B C8B O4B 53.6(17) y
C3B C4B C8B O4B -88.8(15) y
O4B SIB C57 C58 69.7(12) y
C61 SIB C57 C58 -45.0(12) y
C67 SIB C57 C58 -178.1(11) y
O4B SIB C57 C60 -167.8(12) y
C61 SIB C57 C60 77.5(12) y
C67 SIB C57 C60 -55.6(12) y
O4B SIB C57 C59 -50.1(13) y
C61 SIB C57 C59 -164.7(12) y
C67 SIB C57 C59 62.1(13) y
O4B SIB C61 C62 -71.9(5) y
C67 SIB C61 C62 170.78(15) y
C57 SIB C61 C62 40.8(6) y
O4B SIB C61 C66 107.2(6) y
C67 SIB C61 C66 -10.1(3) y
C57 SIB C61 C66 -140.1(6) y
C66 C61 C62 C63 0.0 y
SIB C61 C62 C63 179.08(18) y
C61 C62 C63 C64 0.0 y
C62 C63 C64 C65 0.0 y
C63 C64 C65 C66 0.0 y
C64 C65 C66 C61 0.0 y
C62 C61 C66 C65 0.0 y
SIB C61 C66 C65 -179.11(17) y
O4B SIB C67 C68 9.7(5) y
C61 SIB C67 C68 126.7(2) y
C57 SIB C67 C68 -99.8(5) y
O4B SIB C67 C72 -171.0(5) y
C61 SIB C67 C72 -54.0(3) y
C57 SIB C67 C72 79.5(5) y
C72 C67 C68 C69 0.0 y
SIB C67 C68 C69 179.27(16) y
C67 C68 C69 C70 0.0 y
C68 C69 C70 C71 0.0 y
C69 C70 C71 C72 0.0 y
C70 C71 C72 C67 0.0 y
C68 C67 C72 C71 0.0 y
SIB C67 C72 C71 -179.31(15) y
C1B N1B C73 C74 175.3(9) y
C1B N1B C73 O6B 6(2) y
C6B O6B C73 N1B -17(2) y
C6B O6B C73 C74 172.4(10) y
N1B C73 C74 C75 11.6(17) y
O6B C73 C74 C75 -178.9(13) y
N1B C73 C74 C79 -168.8(16) y
O6B C73 C74 C79 0.6(13) y
C79 C74 C75 C76 0.0 y
C73 C74 C75 C76 179.5(4) y
C74 C75 C76 C77 0.0 y
C80 O7B C77 C78 -176.0(15) y
C80 O7B C77 C76 9(2) y
C75 C76 C77 O7B 175.6(14) y
C75 C76 C77 C78 0.0 y
O7B C77 C78 C79 -175.3(15) y
C76 C77 C78 C79 0.0 y
C77 C78 C79 C74 0.0 y
C75 C74 C79 C78 0.0 y
C73 C74 C79 C78 -179.5(4) y
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.006 203 73 ' '
