#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:47:58 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231922 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346684.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_4346684
loop_
_publ_author_name
'Zaręba, Jan K'
'Białek, Michał J'
'Janczak, Jan'
'Nyk, Marcin'
'Zoń, Jerzy'
'Samoć, Marek'
_publ_section_title
;
 Beyond Single-Wavelength SHG Measurements: Spectrally-Resolved SHG
 Studies of Tetraphosphonate Ester Coordination Polymers.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10568
_journal_page_last               10575
_journal_paper_doi               10.1021/acs.inorgchem.5b01939
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C123 H176 Br12 Co6 O40 P12'
_chemical_formula_sum            'C123 H176 Br12 Co6 O40 P12'
_chemical_formula_weight         3978.78
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 100.646(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.7866(10)
_cell_length_b                   13.3229(6)
_cell_length_c                   30.6930(15)
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.86
_cell_volume                     8353.7(7)
_computing_cell_refinement
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version
171.32.6, Wrocław, Poland
;
_computing_data_collection
;
Oxford Diffraction Poland (2006). CrysAlis CCD, Version
171.32.6, Wrocław, Poland
;
_computing_data_reduction
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version
171.32.6, Wrocław, Poland
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.2431
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            51473
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_T_max  0.5578
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version
171.32.6, Wrocław, Poland
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      1.58
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         20468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0140P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                10687
_reflns_number_total             20468
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic5b01939_si_002.cif
_cod_data_source_block           1BR
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4346684
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.506726(19) 1.02672(3) 0.747899(13) 0.03910(13) Uani 1 1 d .
O1W O 0.41409(9) 1.02501(16) 0.70924(6) 0.0664(7) Uani 1 1 d .
H1W1 H 0.4180 1.0163 0.6827 0.100 Uiso 1 1 d .
H2W1 H 0.3938 0.9763 0.7163 0.100 Uiso 1 1 d .
O2W O 0.59867(9) 1.03352(15) 0.78844(6) 0.0633(8) Uani 1 1 d .
H1W2 H 0.5959 1.0706 0.8100 0.095 Uiso 1 1 d .
H2W2 H 0.6084 0.9767 0.7984 0.095 Uiso 1 1 d .
C1 C 0.33122(12) 0.5239(2) 0.65590(9) 0.0469(9) Uani 1 1 d .
C11 C 0.38613(13) 0.60411(19) 0.65907(8) 0.0463(9) Uani 1 1 d .
C12 C 0.37851(14) 0.6967(2) 0.67656(9) 0.0490(11) Uani 1 1 d .
H12 H 0.3385 0.7141 0.6839 0.059 Uiso 1 1 calc R
C13 C 0.43040(14) 0.7658(2) 0.68361(10) 0.0564(12) Uani 1 1 d .
H13 H 0.4236 0.8294 0.6944 0.068 Uiso 1 1 calc R
C14 C 0.49153(13) 0.7411(2) 0.67475(8) 0.0476(10) Uani 1 1 d .
C15 C 0.49896(14) 0.6453(2) 0.65645(9) 0.0551(11) Uani 1 1 d .
H15 H 0.5386 0.6262 0.6490 0.066 Uiso 1 1 calc R
C16 C 0.44699(13) 0.5819(2) 0.64999(9) 0.0485(11) Uani 1 1 d .
H16 H 0.4529 0.5186 0.6386 0.058 Uiso 1 1 calc R
P11 P 0.55490(4) 0.82821(7) 0.68595(3) 0.0639(3) Uani 1 1 d .
O11 O 0.54292(9) 0.90649(13) 0.71601(6) 0.0576(7) Uani 1 1 d .
O12 O 0.57211(13) 0.8606(2) 0.64272(8) 0.0836(12) Uani 1 1 d .
C121 C 0.5379(3) 0.9246(4) 0.61917(16) 0.109(3) Uani 1 1 d .
H12A H 0.5391 0.9870 0.6356 0.164 Uiso 1 1 calc R
H12B H 0.4928 0.9016 0.6129 0.164 Uiso 1 1 calc R
C122 C 0.5593(3) 0.9432(5) 0.57835(16) 0.116(3) Uani 1 1 d .
H12C H 0.5989 0.9067 0.5779 0.173 Uiso 1 1 calc R
H12D H 0.5672 1.0137 0.5756 0.173 Uiso 1 1 calc R
H12E H 0.5261 0.9218 0.5541 0.173 Uiso 1 1 calc R
O13 O 0.61908(13) 0.7536(2) 0.70846(10) 0.0794(12) Uani 1 1 d .
C131 C 0.6687(2) 0.7786(3) 0.69850(17) 0.105(3) Uani 1 1 d .
H13A H 0.6818 0.8441 0.7108 0.157 Uiso 1 1 calc R
H13B H 0.6642 0.7818 0.6665 0.157 Uiso 1 1 calc R
C132 C 0.71834(19) 0.7003(3) 0.71736(16) 0.112(3) Uani 1 1 d .
H13C H 0.7015 0.6608 0.7389 0.168 Uiso 1 1 calc R
H13D H 0.7581 0.7326 0.7313 0.168 Uiso 1 1 calc R
H13E H 0.7270 0.6575 0.6939 0.168 Uiso 1 1 calc R
C21 C 0.26507(13) 0.56656(19) 0.66338(9) 0.0486(10) Uani 1 1 d .
C22 C 0.22967(12) 0.5284(2) 0.69385(8) 0.0533(9) Uani 1 1 d .
H22 H 0.2465 0.4750 0.7119 0.052 Uiso 1 1 calc R
C23 C 0.17159(13) 0.5678(2) 0.69758(9) 0.0527(11) Uani 1 1 d .
H23 H 0.1491 0.5393 0.7180 0.063 Uiso 1 1 calc R
C24 C 0.14405(13) 0.6462(2) 0.67340(9) 0.0477(10) Uani 1 1 d .
C25 C 0.17658(14) 0.6846(2) 0.64178(10) 0.0525(11) Uani 1 1 d .
H25 H 0.1587 0.7381 0.6241 0.057 Uiso 1 1 calc R
C26 C 0.23608(14) 0.6434(2) 0.63620(9) 0.0525(11) Uani 1 1 d .
H26 H 0.2567 0.6677 0.6139 0.063 Uiso 1 1 calc R
P21 P 0.06765(5) 0.69540(7) 0.67775(3) 0.0640(4) Uani 1 1 d .
O21 O 0.03055(9) 0.62506(14) 0.69909(6) 0.0532(7) Uani 1 1 d .
O22 O 0.07517(13) 0.79771(19) 0.69435(11) 0.0876(13) Uani 1 1 d .
C221 C 0.1056(2) 0.81035(19) 0.73357(13) 0.100(2) Uani 1 1 d .
H22A H 0.1494 0.7827 0.7369 0.151 Uiso 1 1 calc R
H22B H 0.0829 0.7765 0.7543 0.151 Uiso 1 1 calc R
C222 C 0.1089(2) 0.9210(2) 0.74280(19) 0.110(3) Uani 1 1 d .
H22C H 0.1161 0.9563 0.7168 0.165 Uiso 1 1 calc R
H22D H 0.1443 0.9346 0.7669 0.165 Uiso 1 1 calc R
H22E H 0.0685 0.9428 0.7505 0.165 Uiso 1 1 calc R
O23 O 0.03423(12) 0.7220(2) 0.62913(10) 0.0905(12) Uani 1 1 d .
C231 C -0.0001(2) 0.7730(3) 0.61355(11) 0.110(3) Uani 1 1 d .
H23A H -0.0082 0.8188 0.6365 0.166 Uiso 1 1 calc R
H23B H -0.0402 0.7351 0.6045 0.166 Uiso 1 1 calc R
C232 C 0.0067(3) 0.8357(3) 0.57561(13) 0.121(3) Uani 1 1 d .
H23C H 0.0409 0.8094 0.5617 0.182 Uiso 1 1 calc R
H23D H 0.0175 0.9030 0.5855 0.182 Uiso 1 1 calc R
H23E H -0.0338 0.8360 0.5547 0.182 Uiso 1 1 calc R
C31 C 0.31317(14) 0.4756(2) 0.60793(9) 0.0414(11) Uani 1 1 d .
C32 C 0.33662(13) 0.5131(2) 0.57134(8) 0.0463(10) Uani 1 1 d .
H32 H 0.3655 0.5670 0.5751 0.056 Uiso 1 1 calc R
C33 C 0.31793(14) 0.4723(2) 0.53038(9) 0.0508(11) Uani 1 1 d .
H33 H 0.3338 0.4988 0.5064 0.061 Uiso 1 1 calc R
C34 C 0.27606(15) 0.3927(2) 0.52427(9) 0.0504(11) Uani 1 1 d .
C35 C 0.25387(15) 0.3509(2) 0.56007(9) 0.0503(12) Uani 1 1 d .
H35 H 0.2276 0.2939 0.5564 0.060 Uiso 1 1 calc R
C36 C 0.27098(15) 0.3943(2) 0.60051(9) 0.0510(11) Uani 1 1 d .
H36 H 0.2538 0.3687 0.6241 0.061 Uiso 1 1 calc R
P31 P 0.25272(5) 0.33526(7) 0.47061(3) 0.0683(4) Uani 1 1 d .
O31 O 0.25176(12) 0.40476(16) 0.43491(6) 0.0692(10) Uani 1 1 d .
O32 O 0.19309(13) 0.27242(19) 0.46986(8) 0.0846(11) Uani 1 1 d .
C321 C 0.1315(2) 0.3132(3) 0.45746(16) 0.105(2) Uani 1 1 d .
H32A H 0.1234 0.3254 0.4258 0.157 Uiso 1 1 calc R
H32B H 0.1301 0.3773 0.4722 0.157 Uiso 1 1 calc R
C322 C 0.0815(2) 0.2518(3) 0.46764(15) 0.107(2) Uani 1 1 d .
H32C H 0.0619 0.2148 0.4417 0.160 Uiso 1 1 calc R
H32D H 0.0489 0.2927 0.4774 0.160 Uiso 1 1 calc R
H32E H 0.0995 0.2058 0.4908 0.160 Uiso 1 1 calc R
O33 O 0.30302(15) 0.25367(18) 0.46585(7) 0.0818(11) Uani 1 1 d .
C331 C 0.31581(16) 0.1851(2) 0.49678(12) 0.107(2) Uani 1 1 d .
H33A H 0.2754 0.1519 0.4999 0.161 Uiso 1 1 calc R
H33B H 0.3334 0.2173 0.5248 0.161 Uiso 1 1 calc R
C332 C 0.3622(2) 0.1103(3) 0.48727(13) 0.113(3) Uani 1 1 d .
H33C H 0.3485 0.0857 0.4576 0.170 Uiso 1 1 calc R
H33D H 0.3639 0.0557 0.5079 0.170 Uiso 1 1 calc R
H33E H 0.4048 0.1402 0.4901 0.170 Uiso 1 1 calc R
C41 C 0.35935(13) 0.4447(2) 0.69136(9) 0.0431(10) Uani 1 1 d .
C42 C 0.37798(13) 0.3493(2) 0.68316(9) 0.0434(11) Uani 1 1 d .
H42 H 0.3715 0.3266 0.6540 0.052 Uiso 1 1 calc R
C43 C 0.40525(14) 0.2875(2) 0.71580(9) 0.0443(11) Uani 1 1 d .
H43 H 0.4185 0.2242 0.7083 0.053 Uiso 1 1 calc R
C44 C 0.41475(13) 0.3135(2) 0.76053(9) 0.0467(10) Uani 1 1 d .
C45 C 0.39488(14) 0.4105(2) 0.76915(9) 0.0534(12) Uani 1 1 d .
H45 H 0.3996 0.4316 0.7985 0.064 Uiso 1 1 calc R
C46 C 0.36917(15) 0.4744(2) 0.73669(9) 0.0538(12) Uani 1 1 d .
H46 H 0.3576 0.5390 0.7439 0.065 Uiso 1 1 calc R
P41 P 0.44794(5) 0.22629(7) 0.80158(3) 0.0564(3) Uani 1 1 d .
O41 O 0.48654(9) 0.14979(14) 0.78583(5) 0.0520(7) Uani 1 1 d .
O42 O 0.47946(15) 0.27991(19) 0.84328(8) 0.0810(13) Uani 1 1 d .
C421 C 0.52773(19) 0.3341(3) 0.84588(14) 0.1062(19) Uani 1 1 d .
H42A H 0.5203 0.3827 0.8219 0.159 Uiso 1 1 calc R
H42B H 0.5652 0.2936 0.8424 0.159 Uiso 1 1 calc R
C422 C 0.5428(2) 0.3887(3) 0.88932(11) 0.102(2) Uani 1 1 d .
H42C H 0.5528 0.3410 0.9131 0.153 Uiso 1 1 calc R
H42D H 0.5056 0.4280 0.8932 0.153 Uiso 1 1 calc R
H42E H 0.5797 0.4321 0.8895 0.153 Uiso 1 1 calc R
O43 O 0.39364(13) 0.1808(2) 0.82080(9) 0.0895(14) Uani 1 1 d .
C431 C 0.3496(2) 0.1829(4) 0.83107(17) 0.097(3) Uani 1 1 d .
H43A H 0.3198 0.2041 0.8045 0.160 Uiso 1 1 calc R
H43B H 0.3542 0.2410 0.8504 0.160 Uiso 1 1 calc R
C432 C 0.3122(2) 0.1213(4) 0.85035(16) 0.098(2) Uani 1 1 d .
H43C H 0.2956 0.0684 0.8302 0.171 Uiso 1 1 calc R
H43D H 0.2763 0.1585 0.8580 0.171 Uiso 1 1 calc R
H43E H 0.3379 0.0931 0.8767 0.171 Uiso 1 1 calc R
C2 C 0.5000 1.0922(3) 1.0000 0.0507(16) Uani 1 2 d S
C51 C 0.49264(12) 1.0309(2) 0.95651(9) 0.0506(10) Uani 1 1 d .
C52 C 0.51595(15) 1.0679(2) 0.91997(8) 0.0572(11) Uani 1 1 d .
H52 H 0.5384 1.1286 0.9215 0.069 Uiso 1 1 calc R
C53 C 0.50500(14) 1.0127(2) 0.88165(8) 0.0539(11) Uani 1 1 d .
H53 H 0.5211 1.0374 0.8574 0.065 Uiso 1 1 calc R
C54 C 0.47204(12) 0.9240(2) 0.87676(8) 0.0516(10) Uani 1 1 d .
C55 C 0.44847(16) 0.8870(2) 0.91221(10) 0.0648(14) Uani 1 1 d .
H55 H 0.4253 0.8269 0.9099 0.078 Uiso 1 1 calc R
C56 C 0.45939(15) 0.9395(2) 0.95112(10) 0.0653(12) Uani 1 1 d .
H56 H 0.4439 0.9130 0.9752 0.078 Uiso 1 1 calc R
P51 P 0.45886(5) 0.86194(7) 0.82504(3) 0.0580(3) Uani 1 1 d .
O51 O 0.46874(10) 0.92482(15) 0.78897(6) 0.0595(8) Uani 1 1 d .
O52 O 0.49659(18) 0.76658(19) 0.83387(9) 0.0778(15) Uani 1 1 d .
C521 C 0.5402(2) 0.7557(3) 0.81750(18) 0.105(4) Uani 1 1 d .
H52A H 0.5726 0.8047 0.8306 0.158 Uiso 1 1 calc R
H52B H 0.5264 0.7749 0.7867 0.158 Uiso 1 1 calc R
C522 C 0.5754(3) 0.6580(3) 0.81738(19) 0.113(5) Uani 1 1 d .
H52C H 0.5445 0.6059 0.8068 0.169 Uiso 1 1 calc R
H52D H 0.5973 0.6423 0.8470 0.169 Uiso 1 1 calc R
H52E H 0.6071 0.6629 0.7983 0.169 Uiso 1 1 calc R
O53 O 0.38764(16) 0.8220(2) 0.82135(8) 0.0772(13) Uani 1 1 d .
C531 C 0.35685(14) 0.7735(5) 0.79567(17) 0.099(4) Uani 1 1 d .
H53A H 0.3816 0.7116 0.7963 0.148 Uiso 1 1 calc R
H53B H 0.3600 0.8055 0.7678 0.148 Uiso 1 1 calc R
C532 C 0.28794(16) 0.7401(4) 0.78963(15) 0.109(3) Uani 1 1 d .
H53C H 0.2865 0.6683 0.7920 0.163 Uiso 1 1 calc R
H53D H 0.2651 0.7604 0.7609 0.163 Uiso 1 1 calc R
H53E H 0.2675 0.7698 0.8121 0.163 Uiso 1 1 calc R
C61 C 0.43512(15) 1.1568(2) 0.99231(8) 0.0524(11) Uani 1 1 d .
C62 C 0.37540(15) 1.1219(3) 1.00185(10) 0.0723(13) Uani 1 1 d .
H62 H 0.3744 1.0582 1.0141 0.087 Uiso 1 1 calc R
C63 C 0.32121(17) 1.1741(3) 0.99443(12) 0.0895(16) Uani 1 1 d .
H63 H 0.2850 1.1483 1.0044 0.107 Uiso 1 1 calc R
C64 C 0.31432(16) 1.2681(3) 0.97204(12) 0.0784(15) Uani 1 1 d .
C65 C 0.37301(19) 1.3018(3) 0.96234(13) 0.0866(17) Uani 1 1 d .
H65 H 0.3731 1.3658 0.9502 0.104 Uiso 1 1 calc R
C66 C 0.43158(17) 1.2496(3) 0.96889(11) 0.0829(14) Uani 1 1 d .
H66 H 0.4676 1.2744 0.9583 0.099 Uiso 1 1 calc R
P61 P 0.24691(6) 1.33974(9) 0.96445(3) 0.0820(4) Uani 1 1 d .
O61 O 0.24660(14) 1.4184(2) 0.93239(9) 0.0908(12) Uani 1 1 d .
O62 O 0.19233(13) 1.2581(2) 0.95398(10) 0.0939(13) Uani 1 1 d .
C621 C 0.1271(3) 1.2737(4) 0.94548(19) 0.105(3) Uani 1 1 d .
H62A H 0.1133 1.2901 0.9144 0.157 Uiso 1 1 calc R
H62B H 0.1169 1.3305 0.9628 0.157 Uiso 1 1 calc R
C622 C 0.0916(2) 1.1873(5) 0.95590(19) 0.105(4) Uani 1 1 d .
H62C H 0.1099 1.1279 0.9454 0.158 Uiso 1 1 calc R
H62D H 0.0465 1.1933 0.9418 0.158 Uiso 1 1 calc R
H62E H 0.0945 1.1830 0.9874 0.158 Uiso 1 1 calc R
O63 O 0.23778(15) 1.3918(2) 1.00561(8) 0.0746(13) Uani 1 1 d .
C631 C 0.2544(3) 1.3660(4) 1.04139(11) 0.100(4) Uani 1 1 d .
H63A H 0.3001 1.3476 1.0444 0.150 Uiso 1 1 calc R
H63B H 0.2306 1.3046 1.0446 0.150 Uiso 1 1 calc R
C632 C 0.2492(3) 1.4284(4) 1.07964(13) 0.115(3) Uani 1 1 d .
H63C H 0.2907 1.4299 1.0995 0.172 Uiso 1 1 calc R
H63D H 0.2166 1.4010 1.0947 0.172 Uiso 1 1 calc R
H63E H 0.2370 1.4954 1.0699 0.172 Uiso 1 1 calc R
Co2 Co 0.24957(2) 0.50887(4) 0.388968(14) 0.06185(17) Uani 1 1 d .
Br1 Br 0.23835(2) 0.42921(3) 0.317685(12) 0.07462(14) Uani 1 1 d .
Br2 Br 0.15060(2) 0.59972(4) 0.390600(13) 0.09623(18) Uani 1 1 d .
Br3 Br 0.34712(2) 0.60311(4) 0.412357(15) 0.1031(2) Uani 1 1 d .
Co3 Co 0.25731(2) 1.51224(4) 0.884850(16) 0.07871(19) Uani 1 1 d .
Br4 Br 0.17671(2) 1.64262(3) 0.880046(13) 0.08242(15) Uani 1 1 d .
Br5 Br 0.23711(3) 1.41655(5) 0.818432(18) 0.1073(2) Uani 1 1 d .
Br6 Br 0.36703(3) 1.56916(5) 0.90190(3) 0.1232(4) Uani 1 1 d .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O1W Co1 O2W 177.49(8) . .
O1W Co1 O11 95.77(8) . .
O2W Co1 O11 86.74(7) . .
O1W Co1 O41 93.81(8) . 1_565
O2W Co1 O41 83.68(7) . 1_565
O11 Co1 O41 170.36(7) . 1_565
O1W Co1 O51 85.63(8) . .
O2W Co1 O51 94.28(8) . .
O11 Co1 O51 89.62(8) . .
O41 Co1 O51 92.07(8) 1_565 .
O1W Co1 O21 85.15(7) . 3
O2W Co1 O21 95.00(7) . 3
O11 Co1 O21 89.51(7) . 3
O41 Co1 O21 90.34(7) 1_565 3
O51 Co1 O21 170.61(7) . 3
Co1 O1W H1W1 108.2 . .
Co1 O1W H2W1 109.1 . .
H1W1 O1W H2W1 106.9 . .
Co1 O2W H1W2 107.9 . .
Co1 O2W H2W2 108.4 . .
H1W2 O2W H2W2 107.2 . .
C21 C1 C41 112.1(2) . .
C21 C1 C11 113.7(2) . .
C41 C1 C11 104.28(19) . .
C21 C1 C31 102.89(19) . .
C41 C1 C31 111.6(2) . .
C11 C1 C31 112.5(2) . .
C12 C11 C16 116.8(3) . .
C12 C11 C1 120.6(2) . .
C16 C11 C1 122.1(2) . .
C11 C12 C13 120.7(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 121.3(3) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 117.6(3) . .
C13 C14 P11 119.4(2) . .
C15 C14 P11 123.1(2) . .
C16 C15 C14 118.5(3) . .
C16 C15 H15 120.7 . .
C14 C15 H15 120.7 . .
C15 C16 C11 125.0(3) . .
C15 C16 H16 117.5 . .
C11 C16 H16 117.5 . .
O11 P11 O12 117.05(15) . .
O11 P11 O13 112.14(13) . .
O12 P11 O13 103.28(15) . .
O11 P11 C14 113.19(13) . .
O12 P11 C14 108.21(14) . .
O13 P11 C14 101.43(13) . .
P11 O11 Co1 166.60(12) . .
C121 O12 P11 120.2(3) . .
O12 C121 C122 112.9(5) . .
O12 C121 H12A 109.0 . .
C122 C121 H12A 109.0 . .
O12 C121 H12B 109.0 . .
C122 C121 H12B 109.0 . .
H12A C121 H12B 107.8 . .
C121 C122 H12C 109.5 . .
C121 C122 H12D 109.4 . .
H12C C122 H12D 109.5 . .
C121 C122 H12E 109.5 . .
H12C C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
C131 O13 P11 112.8(3) . .
O13 C131 C132 106.0(4) . .
O13 C131 H13A 110.6 . .
C132 C131 H13A 110.5 . .
O13 C131 H13B 110.5 . .
C132 C131 H13B 110.5 . .
H13A C131 H13B 108.7 . .
C131 C132 H13C 109.5 . .
C131 C132 H13D 109.5 . .
H13C C132 H13D 109.5 . .
C131 C132 H13E 109.5 . .
H13C C132 H13E 109.5 . .
H13D C132 H13E 109.5 . .
C26 C21 C22 116.7(3) . .
C26 C21 C1 118.8(3) . .
C22 C21 C1 124.3(2) . .
C23 C22 C21 120.8(3) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C24 123.6(3) . .
C22 C23 H23 118.2 . .
C24 C23 H23 118.2 . .
C23 C24 C25 117.5(3) . .
C23 C24 P21 123.3(2) . .
C25 C24 P21 119.1(2) . .
C24 C25 C26 120.2(3) . .
C24 C25 H25 120.0 . .
C26 C25 H25 119.9 . .
C21 C26 C25 121.0(3) . .
C21 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
O21 P21 O22 118.76(16) . .
O21 P21 O23 113.51(13) . .
O22 P21 O23 96.98(17) . .
O21 P21 C24 111.11(13) . .
O22 P21 C24 109.78(15) . .
O23 P21 C24 105.18(15) . .
O21 P21 C221 103.30(14) . .
O23 P21 C221 125.70(14) . .
C24 P21 C221 96.55(15) . .
P21 O21 Co1 159.45(12) . 3_445
C221 O22 P21 117.5(2) . .
O22 C221 C222 107.9(3) . .
C222 C221 P21 141.6(3) . .
O22 C221 H22A 110.1 . .
C222 C221 H22A 110.2 . .
P21 C221 H22A 90.6 . .
O22 C221 H22B 110.1 . .
C222 C221 H22B 110.1 . .
P21 C221 H22B 92.1 . .
H22A C221 H22B 108.4 . .
C221 C222 H22C 109.5 . .
C221 C222 H22D 109.4 . .
H22C C222 H22D 109.5 . .
C221 C222 H22E 109.5 . .
H22C C222 H22E 109.5 . .
H22D C222 H22E 109.5 . .
C231 O23 P21 137.3(4) . .
O23 C231 C232 125.6(5) . .
O23 C231 H23A 105.9 . .
C232 C231 H23A 105.9 . .
O23 C231 H23B 106.0 . .
C232 C231 H23B 105.9 . .
H23A C231 H23B 106.2 . .
C231 C232 H23C 109.5 . .
C231 C232 H23D 109.5 . .
H23C C232 H23D 109.5 . .
C231 C232 H23E 109.5 . .
H23C C232 H23E 109.5 . .
H23D C232 H23E 109.5 . .
C36 C31 C32 116.9(3) . .
C36 C31 C1 120.2(3) . .
C32 C31 C1 122.9(2) . .
C33 C32 C31 121.2(3) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C32 C33 C34 120.3(3) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C33 C34 C35 120.1(3) . .
C33 C34 P31 121.0(2) . .
C35 C34 P31 118.8(2) . .
C36 C35 C34 119.0(3) . .
C36 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
C35 C36 C31 122.3(3) . .
C35 C36 H36 118.8 . .
C31 C36 H36 118.9 . .
O31 P31 O32 117.18(15) . .
O31 P31 O33 107.38(15) . .
O32 P31 O33 100.35(16) . .
O31 P31 C34 112.86(14) . .
O32 P31 C34 109.60(15) . .
O33 P31 C34 108.40(14) . .
P31 O31 Co2 175.56(15) . .
C321 O32 P31 120.7(3) . .
O32 C321 C322 113.4(4) . .
O32 C321 H32A 108.9 . .
C322 C321 H32A 108.9 . .
O32 C321 H32B 108.9 . .
C322 C321 H32B 108.9 . .
H32A C321 H32B 107.7 . .
C321 C322 H32C 109.5 . .
C321 C322 H32D 109.5 . .
H32C C322 H32D 109.5 . .
C321 C322 H32E 109.5 . .
H32C C322 H32E 109.5 . .
H32D C322 H32E 109.5 . .
C331 O33 P31 118.4(2) . .
O33 C331 C332 112.7(3) . .
O33 C331 H33A 109.2 . .
C332 C331 H33A 109.1 . .
O33 C331 H33B 109.0 . .
C332 C331 H33B 109.0 . .
H33A C331 H33B 107.8 . .
C331 C332 H33C 109.4 . .
C331 C332 H33D 109.5 . .
H33C C332 H33D 109.5 . .
C331 C332 H33E 109.5 . .
H33C C332 H33E 109.5 . .
H33D C332 H33E 109.5 . .
C42 C41 C46 116.4(2) . .
C42 C41 C1 125.9(2) . .
C46 C41 C1 117.6(2) . .
C43 C42 C41 122.0(3) . .
C43 C42 H42 119.0 . .
C41 C42 H42 119.0 . .
C42 C43 C44 123.2(3) . .
C42 C43 H43 118.4 . .
C44 C43 H43 118.4 . .
C45 C44 C43 115.1(2) . .
C45 C44 P41 124.5(2) . .
C43 C44 P41 120.4(2) . .
C46 C45 C44 122.5(3) . .
C46 C45 H45 118.8 . .
C44 C45 H45 118.8 . .
C45 C46 C41 120.9(3) . .
C45 C46 H46 119.6 . .
C41 C46 H46 119.6 . .
O41 P41 O43 110.79(16) . .
O41 P41 O42 116.14(14) . .
O43 P41 O42 95.65(17) . .
O41 P41 C44 113.45(12) . .
O43 P41 C44 109.01(15) . .
O42 P41 C44 110.29(14) . .
P41 O41 Co1 157.47(12) . 1_545
C421 O42 P41 123.8(3) . .
O42 C421 C422 112.2(4) . .
O42 C421 H42A 109.2 . .
C422 C421 H42A 109.2 . .
O42 C421 H42B 109.1 . .
C422 C421 H42B 109.1 . .
H42A C421 H42B 107.9 . .
C421 C422 H42C 109.5 . .
C421 C422 H42D 109.5 . .
H42C C422 H42D 109.5 . .
C421 C422 H42E 109.4 . .
H42C C422 H42E 109.5 . .
H42D C422 H42E 109.5 . .
C431 O43 P41 153.5(4) . .
O43 C431 C432 138.2(6) . .
O43 C431 H43A 102.5 . .
C432 C431 H43A 102.5 . .
O43 C431 H43B 102.6 . .
C432 C431 H43B 102.6 . .
H43A C431 H43B 104.9 . .
C431 C432 H43C 109.5 . .
C431 C432 H43D 109.5 . .
H43C C432 H43D 109.5 . .
C431 C432 H43E 109.4 . .
H43C C432 H43E 109.5 . .
H43D C432 H43E 109.5 . .
C51 C2 C51 116.3(4) . 2_657
C51 C2 C61 111.20(14) . 2_657
C51 C2 C61 102.28(14) 2_657 2_657
C51 C2 C61 102.28(14) . .
C51 C2 C61 111.20(14) 2_657 .
C61 C2 C61 114.0(4) 2_657 .
C52 C51 C56 116.9(3) . .
C52 C51 C2 120.9(3) . .
C56 C51 C2 122.0(3) . .
C53 C52 C51 118.3(3) . .
C53 C52 H52 120.9 . .
C51 C52 H52 120.9 . .
C54 C53 C52 124.2(3) . .
C54 C53 H53 117.9 . .
C52 C53 H53 117.9 . .
C53 C54 C55 118.3(3) . .
C53 C54 P51 119.8(2) . .
C55 C54 P51 121.9(2) . .
C54 C55 C56 119.0(3) . .
C54 C55 H55 120.5 . .
C56 C55 H55 120.5 . .
C55 C56 C51 123.3(3) . .
C55 C56 H56 118.3 . .
C51 C56 H56 118.3 . .
O51 P51 O52 119.52(16) . .
O51 P51 O53 114.42(14) . .
O52 P51 O53 100.56(18) . .
O51 P51 C54 113.60(14) . .
O52 P51 C54 104.26(15) . .
O53 P51 C54 102.29(14) . .
O51 P51 C521 94.04(16) . .
O53 P51 C521 120.00(16) . .
C54 P51 C521 113.10(16) . .
P51 O51 Co1 164.51(13) . .
C521 O52 P51 118.0(3) . .
O52 C521 C522 123.3(5) . .
C522 C521 P51 157.9(4) . .
O52 C521 H52A 106.5 . .
C522 C521 H52A 106.6 . .
P51 C521 H52A 90.7 . .
O52 C521 H52B 106.4 . .
C522 C521 H52B 106.5 . .
P51 C521 H52B 80.9 . .
H52A C521 H52B 106.5 . .
C521 C522 H52C 109.5 . .
C521 C522 H52D 109.4 . .
H52C C522 H52D 109.5 . .
C521 C522 H52E 109.4 . .
H52C C522 H52E 109.5 . .
H52D C522 H52E 109.5 . .
C531 O53 P51 131.2(3) . .
O53 C531 C532 132.4(5) . .
O53 C531 H53A 104.1 . .
C532 C531 H53A 104.1 . .
O53 C531 H53B 104.2 . .
C532 C531 H53B 104.1 . .
H53A C531 H53B 105.5 . .
C531 C532 H53C 109.5 . .
C531 C532 H53D 109.5 . .
H53C C532 H53D 109.5 . .
C531 C532 H53E 109.4 . .
H53C C532 H53E 109.5 . .
H53D C532 H53E 109.5 . .
C62 C61 C66 115.3(3) . .
C62 C61 C2 123.4(3) . .
C66 C61 C2 120.7(3) . .
C63 C62 C61 123.6(3) . .
C63 C62 H62 118.2 . .
C61 C62 H62 118.2 . .
C62 C63 C64 124.0(4) . .
C62 C63 H63 118.0 . .
C64 C63 H63 118.0 . .
C65 C64 C63 112.1(3) . .
C65 C64 P61 122.3(3) . .
C63 C64 P61 125.1(3) . .
C64 C65 C66 126.4(4) . .
C64 C65 H65 116.8 . .
C66 C65 H65 116.8 . .
C65 C66 C61 118.1(3) . .
C65 C66 H66 121.0 . .
C61 C66 H66 120.9 . .
O61 P61 O63 104.90(19) . .
O61 P61 O62 117.10(18) . .
O63 P61 O62 107.35(19) . .
O61 P61 C64 114.11(19) . .
O63 P61 C64 112.52(17) . .
O62 P61 C64 100.92(18) . .
P61 O61 Co3 170.3(2) . .
C621 O62 P61 126.8(3) . .
O62 C621 C622 112.0(5) . .
O62 C621 H62A 109.2 . .
C622 C621 H62A 109.2 . .
O62 C621 H62B 109.2 . .
C622 C621 H62B 109.3 . .
H62A C621 H62B 107.9 . .
C621 C622 H62C 109.5 . .
C621 C622 H62D 109.5 . .
H62C C622 H62D 109.5 . .
C621 C622 H62E 109.4 . .
H62C C622 H62E 109.5 . .
H62D C622 H62E 109.5 . .
C631 O63 P61 128.0(3) . .
O63 C631 C632 123.3(4) . .
O63 C631 H63A 106.4 . .
C632 C631 H63A 106.2 . .
O63 C631 H63B 106.7 . .
C632 C631 H63B 106.7 . .
H63A C631 H63B 106.5 . .
C631 C632 H63C 109.6 . .
C631 C632 H63D 109.2 . .
H63C C632 H63D 109.5 . .
C631 C632 H63E 109.6 . .
H63C C632 H63E 109.5 . .
H63D C632 H63E 109.5 . .
O31 Co2 Br3 104.45(7) . .
O31 Co2 Br2 104.30(8) . .
Br3 Co2 Br2 114.47(3) . .
O31 Co2 Br1 109.01(6) . .
Br3 Co2 Br1 116.19(2) . .
Br2 Co2 Br1 107.63(2) . .
O61 Co3 Br6 106.03(9) . .
O61 Co3 Br5 105.63(9) . .
Br6 Co3 Br5 111.83(3) . .
O61 Co3 Br4 109.43(9) . .
Br6 Co3 Br4 114.51(3) . .
Br5 Co3 Br4 108.98(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 2.0668(19) .
Co1 O2W 2.0811(19) .
Co1 O11 2.0884(19) .
Co1 O41 2.0977(19) 1_565
Co1 O51 2.103(2) .
Co1 O21 2.1167(19) 3
O1W H1W1 0.8424 .
O1W H2W1 0.8247 .
O2W H1W2 0.8360 .
O2W H2W2 0.8275 .
C1 C21 1.543(4) .
C1 C41 1.551(4) .
C1 C11 1.553(4) .
C1 C31 1.587(4) .
C11 C12 1.366(4) .
C11 C16 1.377(4) .
C12 C13 1.404(4) .
C12 H12 0.9300 .
C13 C14 1.387(4) .
C13 H13 0.9300 .
C14 C15 1.415(4) .
C14 P11 1.741(3) .
C15 C16 1.357(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
P11 O11 1.4443(19) .
P11 O12 1.500(3) .
P11 O13 1.705(3) .
O12 C121 1.251(6) .
C121 C122 1.427(7) .
C121 H12A 0.9700 .
C121 H12B 0.9700 .
C122 H12C 0.9600 .
C122 H12D 0.9600 .
C122 H12E 0.9600 .
O13 C131 1.177(5) .
C131 C132 1.506(4) .
C131 H13A 0.9700 .
C131 H13B 0.9700 .
C132 H13C 0.9600 .
C132 H13D 0.9600 .
C132 H13E 0.9600 .
C21 C26 1.386(4) .
C21 C22 1.388(4) .
C22 C23 1.340(4) .
C22 H22 0.9300 .
C23 C24 1.347(4) .
C23 H23 0.9300 .
C24 C25 1.379(4) .
C24 P21 1.746(3) .
C25 C26 1.392(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
P21 O21 1.445(2) .
P21 O22 1.453(3) .
P21 O23 1.566(3) .
P21 C221 2.325(4) .
O21 Co1 2.1167(19) 3_445
O22 C221 1.264(5) .
C221 C222 1.500(3) .
C221 H22A 0.9700 .
C221 H22B 0.9700 .
C222 H22C 0.9600 .
C222 H22D 0.9600 .
C222 H22E 0.9600 .
O23 C231 1.035(5) .
C231 C232 1.462(4) .
C231 H23A 0.9700 .
C231 H23B 0.9700 .
C232 H23C 0.9600 .
C232 H23D 0.9600 .
C232 H23E 0.9600 .
C31 C36 1.385(4) .
C31 C32 1.397(4) .
C32 C33 1.359(4) .
C32 H32 0.9300 .
C33 C34 1.362(4) .
C33 H33 0.9300 .
C34 C35 1.385(4) .
C34 P31 1.800(3) .
C35 C36 1.356(4) .
C35 H35 0.9300 .
C36 H36 0.9300 .
P31 O31 1.432(2) .
P31 O32 1.492(3) .
P31 O33 1.534(3) .
O31 Co2 1.972(2) .
O32 C321 1.379(5) .
C321 C322 1.401(6) .
C321 H32A 0.9700 .
C321 H32B 0.9700 .
C322 H32C 0.9600 .
C322 H32D 0.9600 .
C322 H32E 0.9600 .
O33 C331 1.309(4) .
C331 C332 1.453(4) .
C331 H33A 0.9700 .
C331 H33B 0.9700 .
C332 H33C 0.9600 .
C332 H33D 0.9600 .
C332 H33E 0.9600 .
C41 C42 1.366(4) .
C41 C46 1.425(4) .
C42 C43 1.339(4) .
C42 H42 0.9300 .
C43 C44 1.394(4) .
C43 H43 0.9300 .
C44 C45 1.396(4) .
C44 P41 1.759(3) .
C45 C46 1.345(4) .
C45 H45 0.9300 .
C46 H46 0.9300 .
P41 O41 1.435(2) .
P41 O43 1.495(3) .
P41 O42 1.506(3) .
O41 Co1 2.0977(19) 1_545
O42 C421 1.227(5) .
C421 C422 1.500(5) .
C421 H42A 0.9700 .
C421 H42B 0.9700 .
C422 H42C 0.9600 .
C422 H42D 0.9600 .
C422 H42E 0.9600 .
O43 C431 1.023(5) .
C431 C432 1.340(6) .
C431 H43A 0.9700 .
C431 H43B 0.9700 .
C432 H43C 0.9600 .
C432 H43D 0.9600 .
C432 H43E 0.9600 .
C2 C51 1.548(3) .
C2 C51 1.548(3) 2_657
C2 C61 1.580(4) 2_657
C2 C61 1.580(4) .
C51 C52 1.392(4) .
C51 C56 1.395(4) .
C52 C53 1.371(4) .
C52 H52 0.9300 .
C53 C54 1.360(4) .
C53 H53 0.9300 .
C54 C55 1.365(4) .
C54 P51 1.766(3) .
C55 C56 1.367(4) .
C55 H55 0.9300 .
C56 H56 0.9300 .
P51 O51 1.433(2) .
P51 O52 1.491(3) .
P51 O53 1.557(3) .
P51 C521 2.249(4) .
O52 C521 1.123(6) .
C521 C522 1.495(4) .
C521 H52A 0.9700 .
C521 H52B 0.9700 .
C522 H52C 0.9600 .
C522 H52D 0.9600 .
C522 H52E 0.9600 .
O53 C531 1.123(5) .
C531 C532 1.479(4) .
C531 H53A 0.9700 .
C531 H53B 0.9700 .
C532 H53C 0.9600 .
C532 H53D 0.9600 .
C532 H53E 0.9600 .
C61 C62 1.406(4) .
C61 C66 1.425(4) .
C62 C63 1.308(4) .
C62 H62 0.9300 .
C63 C64 1.423(5) .
C63 H63 0.9300 .
C64 C65 1.383(5) .
C64 P61 1.675(4) .
C65 C66 1.384(5) .
C65 H65 0.9300 .
C66 H66 0.9300 .
P61 O61 1.437(3) .
P61 O63 1.484(3) .
P61 O62 1.561(3) .
O61 Co3 1.965(3) .
O62 C621 1.348(6) .
C621 C622 1.436(7) .
C621 H62A 0.9700 .
C621 H62B 0.9700 .
C622 H62C 0.9600 .
C622 H62D 0.9600 .
C622 H62E 0.9600 .
O63 C631 1.141(4) .
C631 C632 1.458(4) .
C631 H63A 0.9700 .
C631 H63B 0.9700 .
C632 H63C 0.9600 .
C632 H63D 0.9600 .
C632 H63E 0.9600 .
Co2 Br3 2.3804(7) .
Co2 Br2 2.3953(7) .
Co2 Br1 2.4040(6) .
Co3 Br6 2.3686(8) .
Co3 Br5 2.3750(8) .
Co3 Br4 2.3989(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 Br2 0.84 2.67 3.2661(19) 128.8 4_556
O1W H2W1 Br1 0.82 2.82 3.3742(19) 126.1 4_556
O2W H1W2 Br4 0.84 2.65 3.3111(18) 136.8 3_545
O2W H2W2 Br5 0.83 2.75 3.252(2) 120.7 3_545
