#------------------------------------------------------------------------------
#$Date: 2015-05-21 16:13:43 +0300 (Thu, 21 May 2015) $
#$Revision: 137156 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117199.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_7117199
loop_
_publ_author_name
'Zhuxiu Zhang'
'Wen-Yang Gao'
'Lukasz Wojtas'
'Zhenjie Zhang'
'Michael J. Zaworotko'
_publ_section_title
;
 A new family of anionic organic-inorganic hybrid doughnut-like
 nanostructures
;
_journal_name_full               Chem.Commun.
_journal_page_first              9223
_journal_paper_doi               10.1039/C5cc02719E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C32 H12 Br4 O32 V8, 2(Cl), 5.25(C3 H7 N O), 2(C2 H8 N), 7.33(O0.75)'
_chemical_formula_sum            'C51.75 H64.75 Br4 Cl2 N7.25 O42.75 V8'
_chemical_formula_weight         2270.41
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-03-16 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                103.8173(18)
_cell_angle_beta                 95.3294(16)
_cell_angle_gamma                98.3478(17)
_cell_formula_units_Z            2
_cell_length_a                   15.1975(5)
_cell_length_b                   19.1532(6)
_cell_length_c                   19.3115(6)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.84
_cell_measurement_theta_min      2.38
_cell_volume                     5352.9(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.23
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_laue_measured_fraction_full 0.985
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            106978
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        59.105
_diffrn_reflns_theta_max         59.105
_diffrn_reflns_theta_min         2.921
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.467
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1313 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.7376.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.510
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         15233
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0982
_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/[σ²(Fo²)+(0.1539P)²+50.5301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.2992
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                9961
_reflns_number_total             15233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc02719e2.cif
_cod_data_source_block           DMA_hydoughnut-2
_cod_database_code               7117199
_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   0.551
_shelx_estimated_absorpt_t_min   0.485
_olex2_refinement_description
;
1. Others
 Fixed Sof: C40(0.75) H40A(0.75) H40B(0.75) H40C(0.75) H3AA(0.75) H3AB(0.75)
 H3BC(0.25) H3BD(0.25) H5BC(0.5) H5BD(0.5) H5AA(0.5) H5AB(0.5) N6(0.75)
 C45(0.75) H45A(0.75) H45B(0.75) H45C(0.75) C46(0.75) H46A(0.75) H46B(0.75)
 H46C(0.75) C47(0.75) H47(0.75) O36(0.75) O37(0.5) N7(0.5) C48(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) O38(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5) N8(0.5) O39(0.5) C51(0.5) H51A(0.5) H51B(0.5)
 H51C(0.5) C52(0.5) H52(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5)
 H54A(0.5) H54B(0.5) H54C(0.5) O40(0.25) O41(0.25) O42(0.25) O43(0.25)
 O44(0.25) O45(0.25) O46(0.25) O47(0.25) O48(0.25) O49(0.25) O50(0.25)
 O51(0.25) O52(0.25) O53(0.25) O54(0.125) C55(0.25) H55A(0.25) H55B(0.25)
 H55C(0.25) O55(0.25) O56(0.125) O57(0.25) O58(0.25) C56(0.5) H56(0.5) N9(0.5)
 O59(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5) H58(0.5) C59(0.5)
 H59A(0.5) H59B(0.5) H59C(0.5) O61(0.25) O60(0.25)
 Fixed Uiso: H2(0.045) H7(0.062) H10(0.051) H14(0.061) H16(0.047) H18(0.066)
 H20(0.071) H22(0.043) H23(0.052) H24(0.044) H25(0.071) H29(0.046) H33A(0.226)
 H33B(0.226) H33C(0.226) H34A(0.271) H34B(0.271) H34C(0.271) H35(0.222)
 H36A(0.294) H36B(0.294) H36C(0.294) H37A(0.282) H37B(0.282) H37C(0.282)
 H38(0.163) H39A(0.158) H39B(0.158) H39C(0.158) H40A(0.365) H40B(0.365)
 H40C(0.365) H3AA(0.312) H3AB(0.312) H3BC(0.312) H3BD(0.312) H41A(0.301)
 H41B(0.301) H41C(0.301) H42(0.242) H43A(0.384) H43B(0.384) H43C(0.384)
 H44A(0.166) H44B(0.166) H44C(0.166) H5BC(0.281) H5BD(0.281) H5AA(0.281)
 H5AB(0.281) H45A(0.216) H45B(0.216) H45C(0.216) H46A(0.244) H46B(0.244)
 H46C(0.244) H47(0.248) H48A(0.25) H48B(0.25) H48C(0.25) H49A(0.286)
 H49B(0.286) H49C(0.286) H50A(0.167) H50B(0.167) H50C(0.167) H51A(0.39)
 H51B(0.39) H51C(0.39) H52(0.322) H53A(0.151) H53B(0.151) H53C(0.151)
 H54A(0.236) H54B(0.236) H54C(0.236) H55A(0.259) H55B(0.259) H55C(0.259)
 H56(0.086) H57A(0.281) H57B(0.281) H57C(0.281) H58(0.28) H59A(0.44) H59B(0.44)
 H59C(0.44)
 Fixed X: H2(0.9185) H7(0.5826) H10(0.8102) H14(0.5862) H16(0.424) H18(0.6924)
 H20(0.9412) H22(0.7518) H23(0.6836) H24(0.4143) H25(0.8356) H29(0.7598)
 H33A(0.6704) H33B(0.5658) H33C(0.6061) H34A(0.6677) H34B(0.6335) H34C(0.713)
 H35(0.5098) H36A(0.4851) H36B(0.5322) H36C(0.4723) H37A(0.3142) H37B(0.2651)
 H37C(0.3103) H38(0.4688) H39A(0.274) H39B(0.3115) H39C(0.2089) H40A(0.1831)
 H40B(0.183) H40C(0.1133) H3AA(0.2083) H3AB(0.2857) H3BC(0.2707) H3BD(0.1773)
 H41A(1.0712) H41B(1.1645) H41C(1.0959) H42(0.9933) H43A(1.0844) H43B(1.0377)
 H43C(1.142) H44A(0.7639) H44B(0.688) H44C(0.7859) H5BC(0.7838) H5BD(0.7362)
 H5AA(0.8409) H5AB(0.7697) H45A(0.8537) H45B(0.9257) H45C(0.9503) H46A(0.9055)
 H46B(0.9959) H46C(0.9023) H47(1.0004) H48A(0.2474) H48B(0.2446) H48C(0.2302)
 H49A(0.9157) H49B(0.8715) H49C(0.8662) H50A(0.3902) H50B(0.397) H50C(0.3998)
 H51A(0.2073) H51B(0.1736) H51C(0.2653) H52(0.2689) H53A(0.4138) H53B(0.4165)
 H53C(0.4838) H54A(0.6881) H54B(0.7019) H54C(0.7752) H55A(0.2849) H55B(0.2464)
 H55C(0.1789) O56(0.5) H56(0.4451) H57A(0.1936) H57B(0.0951) H57C(0.1548)
 H58(0.2008) H59A(-0.0145) H59B(-0.0272) H59C(0.0016)
 Fixed Y: H2(0.5065) H7(0.2355) H10(0.2926) H14(0.385) H16(0.5354) H18(0.6003)
 H20(0.6802) H22(0.4278) H23(0.1972) H24(0.1447) H25(0.7169) H29(0.8153)
 H33A(0.5709) H33B(0.5401) H33C(0.5545) H34A(0.7368) H34B(0.7436) H34C(0.6993)
 H35(0.7204) H36A(0.1021) H36B(0.0329) H36C(0.0352) H37A(-0.0475) H37B(-0.008)
 H37C(0.0377) H38(0.0198) H39A(0.524) H39B(0.6099) H39C(0.5802) H40A(0.5113)
 H40B(0.4685) H40C(0.5228) H3AA(0.616) H3AB(0.5832) H3BC(0.5516) H3BD(0.5507)
 H41A(0.7886) H41B(0.8432) H41C(0.8577) H42(0.9296) H43A(0.824) H43B(0.8927)
 H43C(0.9048) H44A(0.9367) H44B(0.9602) H44C(0.9588) H5BC(1.073) H5BD(1.0579)
 H5AA(1.0587) H5AB(1.0502) H45A(0.3216) H45B(0.3291) H45C(0.2999) H46A(0.3849)
 H46B(0.444) H46C(0.4667) H47(0.4515) H48A(-0.1519) H48B(-0.2189) H48C(-0.2338)
 H49A(1.0617) H49B(1.1191) H49C(1.0372) H50A(0.0524) H50B(0.1306) H50C(0.0595)
 H51A(-0.0323) H51B(0.0341) H51C(0.0094) H52(0.1) H53A(-0.1684) H53B(-0.1013)
 H53C(-0.158) H54A(1.0637) H54B(1.1222) H54C(1.1263) H55A(0.6841) H55B(0.6458)
 H55C(0.661) O56(0) H56(-0.2345) H57A(0.0872) H57B(0.0837) H57C(0.0247)
 H58(0.0288) H59A(-0.0135) H59B(-0.0066) H59C(-0.0786)
 Fixed Z: H2(0.4342) H7(0.6333) H10(0.3702) H14(0.7849) H16(0.8357)
 H18(0.8475) H20(0.5967) H22(0.2462) H23(0.4428) H24(0.4467) H25(0.7844)
 H29(0.6301) H33A(1.012) H33B(0.9867) H33C(1.0694) H34A(1.1021) H34B(1.0234)
 H34C(1.0344) H35(1.0633) H36A(0.681) H36B(0.6534) H36C(0.7175) H37A(0.6659)
 H37B(0.6131) H37C(0.6922) H38(0.5514) H39A(0.8858) H39B(0.9092) H39C(0.875)
 H40A(1.0387) H40B(0.9566) H40C(0.9768) H3AA(0.99) H3AB(1.0079) H3BC(0.9991)
 H3BD(0.9717) H41A(0.5416) H41B(0.5706) H41C(0.5096) H42(0.5434) H43A(0.6786)
 H43B(0.7092) H43C(0.7) H44A(0.5804) H44B(0.6288) H44C(0.6663) H5BC(0.6702)
 H5BD(0.5974) H5AA(0.6389) H5AB(0.5787) H45A(0.7602) H45B(0.8287) H45C(0.7493)
 H46A(0.6727) H46B(0.696) H46C(0.716) H47(0.8798) H48A(0.1647) H48B(0.0963)
 H48C(0.1729) H49A(0.6305) H49B(0.5967) H49C(0.5495) H50A(-0.0664) H50B(-
 0.0836) H50C(-0.1463) H51A(-0.1197) H51B(-0.0678) H51C(-0.0438) H52(-0.2041)
 H53A(0.084) H53B(0.1524) H53C(0.1545) H54A(0.692) H54B(0.6452) H54C(0.7118)
 H55A(1.0168) H55B(1.0755) H55C(1.0143) O56(0) H56(0.2177) H57A(0.111)
 H57B(0.0716) H57C(0.0391) H58(0.2013) H59A(0.0596) H59B(0.1422) H59C(0.0954)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
Br1 Br 0.92800(9) 0.38089(7) 0.49445(7) 0.0556(4) Uani 1 1 d . . . . .
V1 V 0.91616(12) 0.71527(10) 0.38298(9) 0.0377(5) Uani 1 1 d . . . . .
V2 V 0.20988(12) 0.35418(11) 0.77161(9) 0.0370(5) Uani 1 1 d . . . . .
V3 V 0.20558(13) 0.15739(10) 0.57795(10) 0.0408(5) Uani 1 1 d . . . . .
V4 V 0.33721(13) 0.23144(10) 0.72931(9) 0.0399(5) Uani 1 1 d . . . . .
V5 V 0.58126(14) 0.23410(11) 0.10969(9) 0.0444(5) Uani 1 1 d . . . . .
V6 V 0.40438(15) 0.08563(10) 0.21640(10) 0.0471(5) Uani 1 1 d . . . . .
Br2 Br 0.76359(11) 0.25774(12) 0.59069(8) 0.0890(6) Uani 1 1 d . . . . .
V7 V 0.36595(15) 0.18507(11) 0.10547(9) 0.0481(6) Uani 1 1 d . . . . .
V8 V 0.61957(15) 0.13156(10) 0.21736(10) 0.0477(6) Uani 1 1 d . . . . .
Br3 Br 0.96380(15) 0.62892(13) 0.72745(10) 0.1139(8) Uani 1 1 d . . . A 1
Cl1 Cl 0.27397(17) 0.31108(13) 0.63483(12) 0.0363(6) Uani 1 1 d . . . . .
Br4 Br 0.76584(12) 0.46791(11) 0.80431(17) 0.1309(10) Uani 1 1 d . . . . .
Cl2 Cl 0.49367(19) 0.23011(14) 0.23228(12) 0.0405(6) Uani 1 1 d . . . . .
O1 O 0.3377(5) 0.4119(4) 0.7940(3) 0.0371(17) Uani 1 1 d . . . . .
O2 O 0.8030(5) 0.5586(4) 0.2690(3) 0.0362(17) Uani 1 1 d . . . . .
O3 O 0.4670(5) 0.6696(4) 0.8721(3) 0.0412(18) Uani 1 1 d . . . . .
O4 O 0.8881(5) 0.6054(4) 0.3764(3) 0.0377(17) Uani 1 1 d . . . . .
O5 O 1.0225(5) 0.7248(4) 0.3964(4) 0.0457(19) Uani 1 1 d . . . . .
O6 O 0.4267(5) 0.3271(4) 0.7644(3) 0.0364(17) Uani 1 1 d . . . . .
O7 O 0.8928(5) 0.7179(4) 0.4862(4) 0.0405(18) Uani 1 1 d . . . . .
O8 O 0.8098(5) 0.8073(4) 0.5133(3) 0.0393(18) Uani 1 1 d . . . . .
C1 C 0.8446(7) 0.5547(6) 0.3274(5) 0.030(2) Uani 1 1 d . . . . .
O9 O 0.4235(5) 0.2165(4) 0.6546(3) 0.0387(17) Uani 1 1 d . . . . .
O10 O 0.6164(5) 0.7042(4) 0.8757(3) 0.0429(18) Uani 1 1 d . . . . .
O11 O 0.4542(5) 0.1164(4) 0.3232(4) 0.0423(18) Uani 1 1 d . . . . .
O12 O 0.6745(5) 0.3013(4) 0.1908(3) 0.0410(18) Uani 1 1 d . . . . .
O13 O 0.3320(5) 0.1644(4) 0.5497(4) 0.0401(18) Uani 1 1 d . . . . .
O14 O 0.7154(5) 0.7867(4) 0.8176(4) 0.0433(18) Uani 1 1 d . . . . .
C2 C 0.8800(7) 0.4673(6) 0.4003(5) 0.038(3) Uani 1 1 d . . . . .
H2 H 0.9185 0.5065 0.4342 0.045 Uiso 1 1 calc R . . . .
O15 O 0.7023(5) 0.2280(4) 0.2641(4) 0.0452(19) Uani 1 1 d . . . . .
O16 O 0.6867(5) 0.8544(4) 0.7397(4) 0.0433(18) Uani 1 1 d . . . . .
C3 C 0.4127(7) 0.3919(6) 0.7872(5) 0.032(2) Uani 1 1 d . . . . .
O17 O 0.5146(6) 0.0679(4) 0.1968(4) 0.053(2) Uani 1 1 d . . . . .
O18 O 0.1770(5) 0.3833(5) 0.8479(4) 0.051(2) Uani 1 1 d . . . . .
O19 O 0.4689(6) 0.1885(4) 0.0666(4) 0.052(2) Uani 1 1 d . . . . .
O20 O 0.6043(6) 0.1468(4) 0.3228(4) 0.0454(19) Uani 1 1 d . . . . .
O21 O 0.3645(6) 0.0999(4) 0.1301(4) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.4077(7) 0.1905(5) 0.5873(6) 0.036(3) Uani 1 1 d . . . . .
O22 O 0.3815(6) 0.1889(4) 0.7814(4) 0.056(2) Uani 1 1 d . . . . .
C5 C 0.8509(7) 0.7574(6) 0.5269(6) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.8348(7) 0.4790(6) 0.3395(5) 0.031(2) Uani 1 1 d . . . . .
O23 O 0.2584(5) 0.2756(4) 0.7815(3) 0.0413(18) Uani 1 1 d . . . . .
O24 O 0.1040(5) 0.1917(4) 0.6003(4) 0.0443(18) Uani 1 1 d . . . . .
O25 O 0.2557(5) 0.1593(4) 0.6674(4) 0.0465(19) Uani 1 1 d . . . . .
C7 C 0.5728(9) 0.2177(6) 0.5824(6) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.5826 0.2355 0.6333 0.062 Uiso 1 1 calc R . . . .
C8 C 0.4922(7) 0.4503(6) 0.8065(5) 0.039(3) Uani 1 1 d . . . . .
C9 C 0.7721(7) 0.3509(6) 0.2995(5) 0.036(3) Uani 1 1 d . . . . .
C10 C 0.8163(7) 0.3399(6) 0.3620(6) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.8102 0.2926 0.3702 0.051 Uiso 1 1 calc R . . . .
O26 O 0.1072(5) 0.3081(4) 0.7150(4) 0.0423(18) Uani 1 1 d . . . . .
C11 C 0.8682(7) 0.3980(6) 0.4108(5) 0.036(3) Uani 1 1 d . . . . .
C12 C 0.5482(8) 0.1660(5) 0.4350(6) 0.041(3) Uani 1 1 d . . . . .
O27 O 0.6336(6) 0.2439(4) 0.0431(4) 0.054(2) Uani 1 1 d . . . . .
C13 C 0.7866(8) 0.7716(6) 0.7141(6) 0.045(3) Uani 1 1 d . . . . .
C14 C 0.5777(8) 0.4343(7) 0.8000(7) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.5862 0.3850 0.7849 0.061 Uiso 1 1 calc R . . . .
O28 O 0.6937(6) 0.0799(4) 0.2143(4) 0.060(2) Uani 1 1 d . . . . .
O29 O 0.6191(6) 0.1563(4) 0.1329(4) 0.050(2) Uani 1 1 d . . . . .
C15 C 0.4865(7) 0.1900(5) 0.5478(5) 0.034(2) Uani 1 1 d . . . . .
C16 C 0.4820(8) 0.5236(6) 0.8300(5) 0.039(3) Uani 1 1 d . . . . .
H16 H 0.4240 0.5354 0.8357 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5342(9) 0.1409(5) 0.3527(6) 0.041(3) Uani 1 1 d . . . . .
C18 C 0.6415(8) 0.5625(7) 0.8376(7) 0.055(3) Uani 1 1 d . . . . .
H18 H 0.6924 0.6003 0.8475 0.066 Uiso 1 1 calc R . . . .
C19 C 0.5559(8) 0.5783(6) 0.8447(5) 0.039(3) Uani 1 1 d . . . . .
O30 O 0.1704(6) 0.0721(4) 0.5422(4) 0.054(2) Uani 1 1 d . . . . .
C20 C 0.9012(9) 0.7028(7) 0.6261(7) 0.059(4) Uani 1 1 d . . . . .
H20 H 0.9412 0.6802 0.5967 0.071 Uiso 1 1 calc R . . . .
C21 C 0.7115(7) 0.2878(6) 0.2462(5) 0.039(3) Uani 1 1 d . . . . .
C22 C 0.7816(7) 0.4202(6) 0.2885(5) 0.036(3) Uani 1 1 d . . . . .
H22 H 0.7518 0.4278 0.2462 0.043 Uiso 1 1 calc R . . . .
C23 C 0.6340(8) 0.1947(6) 0.4692(6) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.6836 0.1972 0.4428 0.052 Uiso 1 1 calc R . . . .
C24 C 0.4728(8) 0.1636(5) 0.4719(5) 0.036(3) Uani 1 1 d . . . . .
H24 H 0.4143 0.1447 0.4467 0.044 Uiso 1 1 calc R . . . .
O31 O 0.3508(6) 0.0061(4) 0.2143(4) 0.060(2) Uani 1 1 d . . . . .
C25 C 0.8388(9) 0.7253(8) 0.7381(7) 0.059(4) Uani 1 1 d . . . . .
H25 H 0.8356 0.7169 0.7844 0.071 Uiso 1 1 calc R . . . .
C26 C 0.8475(8) 0.7476(6) 0.6014(6) 0.042(3) Uani 1 1 d . . . . .
C27 C 0.5461(9) 0.6578(7) 0.8661(5) 0.040(3) Uani 1 1 d . . . . .
C28 C 0.7256(7) 0.8072(6) 0.7615(6) 0.040(3) Uani 1 1 d . . . . .
C29 C 0.7934(7) 0.7827(6) 0.6461(5) 0.038(3) Uani 1 1 d . . . . .
H29 H 0.7598 0.8153 0.6301 0.046 Uiso 1 1 calc R . . . .
C30 C 0.6452(8) 0.2198(7) 0.5438(6) 0.054(3) Uani 1 1 d . . . . .
C31 C 0.8953(10) 0.6919(8) 0.6933(7) 0.066(4) Uani 1 1 d . . . . .
C32 C 0.6501(8) 0.4904(7) 0.8158(8) 0.064(4) Uani 1 1 d . . . . .
O32 O 0.2901(6) 0.1644(5) 0.0368(4) 0.059(2) Uani 1 1 d . . . . .
N1 N 0.5922(15) 0.6458(10) 1.0395(7) 0.116(5) Uani 1 1 d . U . B 1
C33 C 0.6100(19) 0.5718(12) 1.0258(9) 0.151(9) Uani 1 1 d . U . B 1
H33A H 0.6704 0.5709 1.0120 0.226 Uiso 1 1 calc GR . . B 1
H33B H 0.5658 0.5401 0.9867 0.226 Uiso 1 1 calc GR . . B 1
H33C H 0.6061 0.5545 1.0694 0.226 Uiso 1 1 calc GR . . B 1
C34 C 0.657(2) 0.7116(15) 1.0507(11) 0.181(10) Uani 1 1 d . U . B 1
H34A H 0.6677 0.7368 1.1021 0.271 Uiso 1 1 calc GR . . B 1
H34B H 0.6335 0.7436 1.0234 0.271 Uiso 1 1 calc GR . . B 1
H34C H 0.7130 0.6993 1.0344 0.271 Uiso 1 1 calc GR . . B 1
C35 C 0.516(3) 0.671(2) 1.0479(15) 0.185(9) Uani 1 1 d . U . B 1
H35 H 0.5098 0.7204 1.0633 0.222 Uiso 1 1 calc R . . B 1
O33 O 0.444(2) 0.606(2) 1.0285(15) 0.281(14) Uani 1 1 d . U . B 1
N2 N 0.3994(12) 0.0152(7) 0.6232(8) 0.103(5) Uani 1 1 d D U . . .
C36 C 0.4788(16) 0.0489(9) 0.6723(13) 0.196(12) Uani 1 1 d D U . . .
H36A H 0.4851 0.1021 0.6810 0.294 Uiso 1 1 d R . . . .
H36B H 0.5322 0.0329 0.6534 0.294 Uiso 1 1 d R . . . .
H36C H 0.4723 0.0352 0.7175 0.294 Uiso 1 1 d R . . . .
C37 C 0.3154(16) -0.0021(13) 0.6509(15) 0.188(10) Uani 1 1 d D U . . .
H37A H 0.3142 -0.0475 0.6659 0.282 Uiso 1 1 calc GR . . . .
H37B H 0.2651 -0.0080 0.6131 0.282 Uiso 1 1 calc GR . . . .
H37C H 0.3103 0.0377 0.6922 0.282 Uiso 1 1 calc GR . . . .
O34 O 0.3665(19) -0.0232(10) 0.4994(10) 0.242(12) Uani 1 1 d D U . . .
C38 C 0.4085(17) 0.0027(8) 0.5566(9) 0.136(7) Uani 1 1 d D U . . .
H38 H 0.4688 0.0198 0.5514 0.163 Uiso 1 1 calc R . . . .
C39 C 0.2592(13) 0.5722(10) 0.9061(10) 0.105(6) Uiso 1 1 d D U . . .
H39A H 0.2740 0.5240 0.8858 0.158 Uiso 1 1 calc GR . . . .
H39B H 0.3115 0.6099 0.9092 0.158 Uiso 1 1 calc GR . . . .
H39C H 0.2089 0.5802 0.8750 0.158 Uiso 1 1 calc GR . . . .
C40 C 0.174(3) 0.514(2) 0.989(2) 0.24(2) Uiso 0.75 1 d D . . C 1
H40A H 0.1831 0.5113 1.0387 0.365 Uiso 0.75 1 d R . . C 1
H40B H 0.1830 0.4685 0.9566 0.365 Uiso 0.75 1 d R . . C 1
H40C H 0.1133 0.5228 0.9768 0.365 Uiso 0.75 1 d R . . C 1
N3 N 0.234(2) 0.5757(17) 0.9770(14) 0.260(14) Uiso 1 1 d D U . . .
H3AA H 0.2083 0.6160 0.9900 0.312 Uiso 0.75 1 calc R . . C 1
H3AB H 0.2857 0.5832 1.0079 0.312 Uiso 0.75 1 calc R . . C 1
H3BC H 0.2707 0.5516 0.9991 0.312 Uiso 0.25 1 calc R . . C 2
H3BD H 0.1773 0.5507 0.9717 0.312 Uiso 0.25 1 calc R . . C 2
N4 N 1.0600(12) 0.8820(9) 0.6064(11) 0.146(6) Uani 1 1 d D U . . .
C41 C 1.1010(17) 0.8396(13) 0.5530(14) 0.200(12) Uani 1 1 d D U . . .
H41A H 1.0712 0.7886 0.5416 0.301 Uiso 1 1 calc GR . . . .
H41B H 1.1645 0.8432 0.5706 0.301 Uiso 1 1 calc GR . . . .
H41C H 1.0959 0.8577 0.5096 0.301 Uiso 1 1 calc DGR . . . .
C42 C 1.0046(18) 0.9245(13) 0.5910(16) 0.201(11) Uani 1 1 d D U . . .
H42 H 0.9933 0.9296 0.5434 0.242 Uiso 1 1 calc R . . . .
O35 O 0.966(2) 0.9588(18) 0.642(2) 0.38(2) Uani 1 1 d D U . . .
C43 C 1.083(3) 0.8752(19) 0.6796(14) 0.256(16) Uani 1 1 d D U . . .
H43A H 1.0844 0.8240 0.6786 0.384 Uiso 1 1 d R . . . .
H43B H 1.0377 0.8927 0.7092 0.384 Uiso 1 1 d R . . . .
H43C H 1.1420 0.9048 0.7000 0.384 Uiso 1 1 d R . . . .
C44 C 0.7523(13) 0.9689(10) 0.6250(11) 0.111(6) Uiso 1 1 d D U . . .
H44A H 0.7639 0.9367 0.5804 0.166 Uiso 1 1 calc GR . . . .
H44B H 0.6880 0.9602 0.6288 0.166 Uiso 1 1 calc GR . . . .
H44C H 0.7859 0.9588 0.6663 0.166 Uiso 1 1 calc GR . . . .
N5 N 0.7808(19) 1.0454(13) 0.6243(16) 0.234(12) Uiso 1 1 d D U . . .
H5BC H 0.7838 1.0730 0.6702 0.281 Uiso 0.5 1 calc R . . D 2
H5BD H 0.7362 1.0579 0.5974 0.281 Uiso 0.5 1 calc R . . D 2
H5AA H 0.8409 1.0587 0.6389 0.281 Uiso 0.5 1 calc R . . E 1
H5AB H 0.7697 1.0502 0.5787 0.281 Uiso 0.5 1 calc R . . E 1
N6 N 0.9520(16) 0.4070(15) 0.7777(16) 0.176(11) Uani 0.75 1 d D U . . .
C45 C 0.9177(19) 0.3336(15) 0.7791(15) 0.144(10) Uani 0.75 1 d D U . . .
H45A H 0.8537 0.3216 0.7602 0.216 Uiso 0.75 1 calc GR . . . .
H45B H 0.9257 0.3291 0.8287 0.216 Uiso 0.75 1 calc GR . . . .
H45C H 0.9503 0.2999 0.7493 0.216 Uiso 0.75 1 calc GR . . . .
C46 C 0.9378(19) 0.4273(16) 0.7101(17) 0.163(11) Uani 0.75 1 d D U . . .
H46A H 0.9055 0.3849 0.6727 0.244 Uiso 0.75 1 calc GR . . . .
H46B H 0.9959 0.4440 0.6960 0.244 Uiso 0.75 1 calc GR . . . .
H46C H 0.9023 0.4667 0.7160 0.244 Uiso 0.75 1 calc GR . . . .
C47 C 0.995(2) 0.4581(18) 0.8325(18) 0.207(14) Uani 0.75 1 d D U . . .
H47 H 1.0004 0.4515 0.8798 0.248 Uiso 0.75 1 calc R . . . .
O36 O 1.028(2) 0.5176(17) 0.8190(17) 0.223(13) Uani 0.75 1 d D U . . .
O37 O 0.338(2) -0.2720(16) 0.2314(16) 0.138(10) Uiso 0.5 1 d D U . . .
N7 N 0.3589(16) -0.1965(14) 0.1651(15) 0.100(9) Uiso 0.5 1 d D U . . .
C48 C 0.2623(18) -0.201(3) 0.148(3) 0.17(2) Uiso 0.5 1 d D U . . .
H48A H 0.2474 -0.1519 0.1647 0.250 Uiso 0.5 1 d R . . . .
H48B H 0.2446 -0.2189 0.0963 0.250 Uiso 0.5 1 d R . . . .
H48C H 0.2302 -0.2338 0.1729 0.250 Uiso 0.5 1 d R . . . .
O38 O 0.097(2) 0.1505(17) 0.7506(16) 0.126(10) Uiso 0.5 1 d . . . F 2
C49 C 0.866(3) 1.068(3) 0.598(3) 0.19(2) Uiso 0.5 1 d D U . G 2
H49A H 0.9157 1.0617 0.6305 0.286 Uiso 0.5 1 d R . . G 2
H49B H 0.8715 1.1191 0.5967 0.286 Uiso 0.5 1 d DR . . G 2
H49C H 0.8662 1.0372 0.5495 0.286 Uiso 0.5 1 d R . . G 2
C50 C 0.374(2) 0.078(2) -0.102(2) 0.112(12) Uiso 0.5 1 d D U . H 1
H50A H 0.3902 0.0524 -0.0664 0.167 Uiso 0.5 1 calc GR . . H 1
H50B H 0.3970 0.1306 -0.0836 0.167 Uiso 0.5 1 calc GR . . H 1
H50C H 0.3998 0.0595 -0.1463 0.167 Uiso 0.5 1 calc GR . . H 1
N8 N 0.276(2) 0.0666(18) -0.1190(18) 0.182(17) Uiso 0.5 1 d D U . H 1
O39 O 0.158(4) 0.096(3) -0.181(3) 0.28(3) Uiso 0.5 1 d D U . H 1
C51 C 0.226(3) 0.015(3) -0.085(4) 0.26(3) Uiso 0.5 1 d D U . H 1
H51A H 0.2073 -0.0323 -0.1197 0.390 Uiso 0.5 1 calc GR . . H 1
H51B H 0.1736 0.0341 -0.0678 0.390 Uiso 0.5 1 calc GR . . H 1
H51C H 0.2653 0.0094 -0.0438 0.390 Uiso 0.5 1 calc GR . . H 1
C52 C 0.233(4) 0.088(4) -0.170(4) 0.27(4) Uiso 0.5 1 d D . . H 1
H52 H 0.2689 0.1000 -0.2041 0.322 Uiso 0.5 1 calc R . . H 1
C53 C 0.423(2) -0.1526(18) 0.1367(19) 0.101(11) Uiso 0.5 1 d D U . . .
H53A H 0.4138 -0.1684 0.0840 0.151 Uiso 0.5 1 d R . . . .
H53B H 0.4165 -0.1013 0.1524 0.151 Uiso 0.5 1 d R . . . .
H53C H 0.4838 -0.1580 0.1545 0.151 Uiso 0.5 1 d R . . . .
C54 C 0.732(3) 1.093(2) 0.672(3) 0.157(19) Uiso 0.5 1 d D . . G 1
H54A H 0.6881 1.0637 0.6920 0.236 Uiso 0.5 1 calc GR . . G 1
H54B H 0.7019 1.1222 0.6452 0.236 Uiso 0.5 1 calc GR . . G 1
H54C H 0.7752 1.1263 0.7118 0.236 Uiso 0.5 1 calc GR . . G 1
O40 O 0.739(2) 0.567(2) 0.4989(19) 0.066(10) Uiso 0.25 1 d . . . . .
O41 O 0.430(3) 0.320(2) 0.422(2) 0.087(12) Uiso 0.25 1 d . . . . .
O42 O 0.624(3) 0.470(2) 0.551(2) 0.080(11) Uiso 0.25 1 d . . . . .
O43 O 0.584(3) 0.438(3) 0.337(3) 0.093(13) Uiso 0.25 1 d . . . . .
O44 O 0.734(4) 0.515(3) 0.526(4) 0.13(2) Uiso 0.25 1 d . . . . .
O45 O 0.595(4) 0.354(3) 0.413(3) 0.123(18) Uiso 0.25 1 d . . . . .
O46 O 0.527(5) 0.399(3) 0.406(4) 0.13(2) Uiso 0.25 1 d . . . . .
O47 O 0.412(4) 0.395(3) 0.336(3) 0.114(16) Uiso 0.25 1 d . . . . .
O48 O 0.445(5) 0.385(3) 0.399(4) 0.14(2) Uiso 0.25 1 d . . . . .
O49 O 0.629(4) 0.433(3) 0.430(3) 0.14(2) Uiso 0.25 1 d . . . . .
O50 O 0.773(4) 0.507(3) 0.579(4) 0.14(2) Uiso 0.25 1 d . . . . .
O51 O 0.609(6) 0.410(4) 0.608(4) 0.18(3) Uiso 0.25 1 d . . . . .
O52 O 0.510(6) 0.414(4) 0.595(4) 0.18(3) Uiso 0.25 1 d . . . . .
O53 O 0.470(11) 0.590(9) 0.640(9) 0.30(7) Uiso 0.25 1 d . . . . .
O54 O 0.484(5) 0.523(4) 0.642(4) 0.07(2) Uiso 0.125 1 d . . . . .
C55 C 0.238(8) 0.648(3) 1.025(3) 0.17(4) Uiso 0.25 1 d D . . C 2
H55A H 0.2849 0.6841 1.0168 0.259 Uiso 0.25 1 d R . . C 2
H55B H 0.2464 0.6458 1.0755 0.259 Uiso 0.25 1 d R . . C 2
H55C H 0.1789 0.6610 1.0143 0.259 Uiso 0.25 1 d R . . C 2
O55 O 0.082(3) 0.306(2) 1.018(2) 0.079(11) Uiso 0.25 1 d . . . . .
O56 O 0.5000 0.0000 0.0000 0.15(3) Uiso 0.25 2 d S T P . .
O57 O 0.855(4) 0.213(3) 0.111(3) 0.14(2) Uiso 0.25 1 d . . . . .
O58 O 0.883(5) 0.181(4) 0.156(4) 0.16(2) Uiso 0.25 1 d . . . . .
C56 C 0.3824(19) -0.2362(15) 0.2068(14) 0.072(8) Uiso 0.5 1 d D U . . .
H56 H 0.4451 -0.2345 0.2177 0.086 Uiso 0.5 1 calc R . . . .
N9 N 0.103(2) 0.0081(15) 0.1257(16) 0.126(11) Uiso 0.5 1 d D U . . .
O59 O 0.116(3) -0.045(2) 0.217(2) 0.223(19) Uiso 0.5 1 d D . . . .
C57 C 0.139(3) 0.055(2) 0.084(2) 0.19(2) Uiso 0.5 1 d D . . . .
H57A H 0.1936 0.0872 0.1110 0.281 Uiso 0.5 1 calc GR . . . .
H57B H 0.0951 0.0837 0.0716 0.281 Uiso 0.5 1 calc GR . . . .
H57C H 0.1548 0.0247 0.0391 0.281 Uiso 0.5 1 calc GR . . . .
C58 C 0.144(3) -0.001(3) 0.183(2) 0.23(3) Uiso 0.5 1 d D . . . .
H58 H 0.2008 0.0288 0.2013 0.280 Uiso 0.5 1 calc R . . . .
C59 C 0.008(3) -0.025(4) 0.104(4) 0.29(3) Uiso 0.5 1 d D U . . .
H59A H -0.0145 -0.0135 0.0596 0.440 Uiso 0.5 1 calc GR . . . .
H59B H -0.0272 -0.0066 0.1422 0.440 Uiso 0.5 1 calc GR . . . .
H59C H 0.0016 -0.0786 0.0954 0.440 Uiso 0.5 1 calc GR . . . .
O61 O 0.130(5) 0.282(4) 1.059(4) 0.16(2) Uiso 0.25 1 d . . . . .
O60 O 0.045(5) 0.171(4) 0.757(4) 0.14(2) Uiso 0.25 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 0.0181 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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
V V 0.0687 2.1097 '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
O5 V1 O4 97.7(4) . .
O5 V1 O7 97.6(3) . .
O5 V1 O24 103.3(4) . 2_666
O5 V1 O26 102.5(4) . 2_666
O7 V1 O4 79.5(3) . .
O24 V1 O4 156.7(3) 2_666 .
O24 V1 O7 87.6(3) 2_666 .
O24 V1 O26 97.5(3) 2_666 2_666
O26 V1 O4 87.7(3) 2_666 .
O26 V1 O7 157.4(3) 2_666 .
O2 V2 O1 77.9(3) 2_666 .
O18 V2 O1 98.5(4) . .
O18 V2 O2 98.5(3) . 2_666
O18 V2 O23 103.6(4) . .
O18 V2 O26 102.9(4) . .
O23 V2 O1 86.9(3) . .
O23 V2 O2 154.8(3) . 2_666
O26 V2 O1 155.5(3) . .
O26 V2 O2 87.2(3) . 2_666
O26 V2 O23 99.3(3) . .
O8 V3 O13 78.0(3) 2_666 .
O24 V3 O8 87.2(3) . 2_666
O24 V3 O13 155.0(3) . .
O25 V3 O8 155.9(3) . 2_666
O25 V3 O13 87.2(3) . .
O25 V3 O24 99.3(3) . .
O30 V3 O8 97.9(3) . 2_666
O30 V3 O13 98.8(4) . .
O30 V3 O24 103.2(4) . .
O30 V3 O25 103.1(4) . .
O9 V4 O6 79.4(3) . .
O22 V4 O6 96.9(4) . .
O22 V4 O9 97.0(4) . .
O22 V4 O23 103.3(4) . .
O22 V4 O25 102.6(4) . .
O23 V4 O6 88.0(3) . .
O23 V4 O9 157.3(3) . .
O23 V4 O25 97.3(4) . .
O25 V4 O6 158.0(3) . .
O25 V4 O9 88.0(3) . .
O3 V5 O12 77.6(3) 2_666 .
O19 V5 O3 87.7(3) . 2_666
O19 V5 O12 155.5(3) . .
O27 V5 O3 97.8(4) . 2_666
O27 V5 O12 98.0(4) . .
O27 V5 O19 103.4(4) . .
O27 V5 O29 103.6(4) . .
O29 V5 O3 156.1(3) . 2_666
O29 V5 O12 88.8(3) . .
O29 V5 O19 97.6(4) . .
O16 V6 O11 77.7(3) 2_666 .
O17 V6 O11 88.3(3) . .
O17 V6 O16 156.2(3) . 2_666
O17 V6 O21 97.8(4) . .
O21 V6 O11 155.7(3) . .
O21 V6 O16 88.0(3) . 2_666
O31 V6 O11 97.8(4) . .
O31 V6 O16 97.8(4) . 2_666
O31 V6 O17 103.1(4) . .
O31 V6 O21 103.6(4) . .
O10 V7 O14 77.2(3) 2_666 2_666
O19 V7 O10 87.8(3) . 2_666
O19 V7 O14 155.9(3) . 2_666
O19 V7 O21 98.8(4) . .
O21 V7 O10 155.1(3) . 2_666
O21 V7 O14 87.9(3) . 2_666
O32 V7 O10 98.4(4) . 2_666
O32 V7 O14 97.4(4) . 2_666
O32 V7 O19 103.5(4) . .
O32 V7 O21 103.2(4) . .
O17 V8 O15 155.6(3) . .
O17 V8 O20 87.7(3) . .
O20 V8 O15 77.2(3) . .
O28 V8 O15 97.7(4) . .
O28 V8 O17 103.5(4) . .
O28 V8 O20 98.5(4) . .
O28 V8 O29 103.3(4) . .
O29 V8 O15 88.2(3) . .
O29 V8 O17 98.5(4) . .
O29 V8 O20 155.1(3) . .
C3 O1 V2 131.6(7) . .
C1 O2 V2 130.9(7) . 2_666
C27 O3 V5 129.9(8) . 2_666
C1 O4 V1 129.9(6) . .
C3 O6 V4 129.7(7) . .
C5 O7 V1 130.4(6) . .
C5 O8 V3 130.3(7) . 2_666
O2 C1 C6 114.9(9) . .
O4 C1 O2 127.9(9) . .
O4 C1 C6 117.1(8) . .
C4 O9 V4 130.1(7) . .
C27 O10 V7 130.6(7) . 2_666
C17 O11 V6 129.1(7) . .
C21 O12 V5 129.2(7) . .
C4 O13 V3 130.8(7) . .
C28 O14 V7 130.8(7) . 2_666
C6 C2 H2 120.4 . .
C11 C2 H2 120.4 . .
C11 C2 C6 119.1(10) . .
C21 O15 V8 130.4(7) . .
C28 O16 V6 130.7(7) . 2_666
O1 C3 O6 126.9(10) . .
O1 C3 C8 116.4(9) . .
O6 C3 C8 116.7(9) . .
V8 O17 V6 128.1(4) . .
V7 O19 V5 128.3(4) . .
C17 O20 V8 130.5(7) . .
V7 O21 V6 128.2(4) . .
O9 C4 O13 127.5(10) . .
O9 C4 C15 116.4(10) . .
O13 C4 C15 116.1(9) . .
O7 C5 O8 127.6(10) . .
O7 C5 C26 118.0(9) . .
O8 C5 C26 114.5(9) . .
C2 C6 C1 120.3(9) . .
C2 C6 C22 119.6(10) . .
C22 C6 C1 120.1(9) . .
V2 O23 V4 128.5(4) . .
V1 O24 V3 128.4(4) 2_666 .
V3 O25 V4 128.1(4) . .
C15 C7 H7 119.6 . .
C15 C7 C30 120.9(11) . .
C30 C7 H7 119.6 . .
C14 C8 C3 120.9(10) . .
C14 C8 C16 119.0(11) . .
C16 C8 C3 120.1(10) . .
C10 C9 C21 119.9(10) . .
C22 C9 C10 119.7(10) . .
C22 C9 C21 120.4(9) . .
C9 C10 H10 120.4 . .
C11 C10 C9 119.1(10) . .
C11 C10 H10 120.4 . .
V2 O26 V1 128.6(4) . 2_666
C2 C11 Br1 119.9(8) . .
C10 C11 Br1 117.9(8) . .
C10 C11 C2 122.1(9) . .
C23 C12 C17 118.1(11) . .
C23 C12 C24 122.9(10) . .
C24 C12 C17 118.9(11) . .
C25 C13 C28 119.4(10) . .
C29 C13 C25 118.7(10) . .
C29 C13 C28 121.9(10) . .
C8 C14 H14 120.3 . .
C32 C14 C8 119.4(11) . .
C32 C14 H14 120.3 . .
V8 O29 V5 128.3(4) . .
C7 C15 C4 121.9(10) . .
C7 C15 C24 119.0(10) . .
C24 C15 C4 119.0(10) . .
C8 C16 H16 120.0 . .
C19 C16 C8 120.0(10) . .
C19 C16 H16 120.0 . .
O11 C17 C12 116.2(11) . .
O20 C17 O11 128.1(10) . .
O20 C17 C12 115.7(11) . .
C19 C18 H18 121.1 . .
C32 C18 H18 121.1 . .
C32 C18 C19 117.8(12) . .
C16 C19 C18 121.2(11) . .
C16 C19 C27 121.0(10) . .
C18 C19 C27 117.8(11) . .
C26 C20 H20 120.4 . .
C31 C20 H20 120.4 . .
C31 C20 C26 119.1(12) . .
O12 C21 O15 128.1(10) . .
O12 C21 C9 116.6(10) . .
O15 C21 C9 115.2(9) . .
C6 C22 H22 119.9 . .
C9 C22 C6 120.2(9) . .
C9 C22 H22 119.9 . .
C12 C23 H23 121.3 . .
C12 C23 C30 117.4(11) . .
C30 C23 H23 121.3 . .
C12 C24 C15 118.2(10) . .
C12 C24 H24 120.9 . .
C15 C24 H24 120.9 . .
C13 C25 H25 120.5 . .
C31 C25 C13 119.0(11) . .
C31 C25 H25 120.5 . .
C20 C26 C5 119.4(10) . .
C29 C26 C5 121.1(9) . .
C29 C26 C20 119.5(10) . .
O3 C27 C19 115.6(11) . .
O10 C27 O3 127.5(11) . .
O10 C27 C19 116.9(10) . .
O14 C28 O16 126.6(10) . .
O14 C28 C13 117.0(10) . .
O16 C28 C13 116.4(10) . .
C13 C29 H29 119.2 . .
C26 C29 C13 121.7(10) . .
C26 C29 H29 119.2 . .
C7 C30 Br2 121.2(9) . .
C7 C30 C23 121.5(11) . .
C23 C30 Br2 117.2(9) . .
C20 C31 Br3 120.4(10) . .
C20 C31 C25 121.8(11) . .
C25 C31 Br3 117.7(9) . .
C14 C32 Br4 119.0(9) . .
C18 C32 Br4 118.3(10) . .
C18 C32 C14 122.6(11) . .
C34 N1 C33 127(3) . .
C35 N1 C33 130(3) . .
C35 N1 C34 103(3) . .
N1 C33 H33A 109.5 . .
N1 C33 H33B 109.5 . .
N1 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N1 C34 H34A 109.5 . .
N1 C34 H34B 109.5 . .
N1 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N1 C35 H35 126.7 . .
N1 C35 O33 107(3) . .
O33 C35 H35 126.7 . .
C36 N2 C37 119.6(18) . .
C38 N2 C36 115.8(19) . .
C38 N2 C37 124.6(19) . .
N2 C36 H36A 109.2 . .
N2 C36 H36B 111.3 . .
N2 C36 H36C 107.9 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.4 . .
H36B C36 H36C 109.5 . .
N2 C37 H37A 109.5 . .
N2 C37 H37B 109.5 . .
N2 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N2 C38 H38 109.7 . .
O34 C38 N2 141(3) . .
O34 C38 H38 109.7 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N3 C39 H39A 109.5 . .
N3 C39 H39B 109.5 . .
N3 C39 H39C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N3 C40 H40A 111.9 . .
N3 C40 H40B 110.5 . .
N3 C40 H40C 106.0 . .
C39 N3 C40 119(3) . .
C39 N3 H3AA 107.5 . .
C39 N3 H3AB 107.5 . .
C39 N3 H3BC 107.8 . .
C39 N3 H3BD 107.8 . .
C39 N3 C55 118(3) . .
C40 N3 H3AA 107.5 . .
C40 N3 H3AB 107.5 . .
H3AA N3 H3AB 107.0 . .
H3BC N3 H3BD 107.2 . .
C55 N3 H3BC 107.8 . .
C55 N3 H3BD 107.8 . .
C41 N4 C43 116(2) . .
C42 N4 C41 122(2) . .
C42 N4 C43 123(2) . .
N4 C41 H41A 109.5 . .
N4 C41 H41B 109.5 . .
N4 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N4 C42 H42 120.8 . .
O35 C42 N4 118(3) . .
O35 C42 H42 120.8 . .
N4 C43 H43A 109.8 . .
N4 C43 H43B 109.2 . .
N4 C43 H43C 109.4 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N5 C44 H44A 109.5 . .
N5 C44 H44B 109.5 . .
N5 C44 H44C 109.5 . .
C44 N5 H5BC 107.2 . .
C44 N5 H5BD 107.2 . .
C44 N5 H5AA 109.6 . .
C44 N5 H5AB 109.6 . .
C44 N5 C49 120(3) . .
H5BC N5 H5BD 106.9 . .
H5AA N5 H5AB 108.1 . .
C49 N5 H5BC 107.2 . .
C49 N5 H5BD 107.2 . .
C54 N5 C44 110(2) . .
C54 N5 H5AA 109.6 . .
C54 N5 H5AB 109.6 . .
C45 N6 C46 118(2) . .
C47 N6 C45 125(3) . .
C47 N6 C46 116(2) . .
N6 C45 H45A 109.5 . .
N6 C45 H45B 109.5 . .
N6 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N6 C46 H46A 109.5 . .
N6 C46 H46B 109.5 . .
N6 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N6 C47 H47 121.9 . .
O36 C47 N6 116(3) . .
O36 C47 H47 121.9 . .
C53 N7 C48 123(2) . .
C56 N7 C48 115(2) . .
C56 N7 C53 122(2) . .
N7 C48 H48A 109.1 . .
N7 C48 H48B 109.6 . .
N7 C48 H48C 109.8 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N5 C49 H49A 109.0 . .
N5 C49 H49B 109.8 . .
N5 C49 H49C 109.6 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N8 C50 H50A 109.5 . .
N8 C50 H50B 109.5 . .
N8 C50 H50C 109.5 . .
C50 N8 C51 115(2) . .
C52 N8 C50 125(3) . .
C52 N8 C51 119(3) . .
N8 C51 H51A 109.5 . .
N8 C51 H51B 109.5 . .
N8 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N8 C52 H52 113.5 . .
O39 C52 N8 133(6) . .
O39 C52 H52 113.5 . .
N7 C53 H53A 109.8 . .
N7 C53 H53B 109.5 . .
N7 C53 H53C 109.1 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N5 C54 H54A 109.5 . .
N5 C54 H54B 109.5 . .
N5 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O53 O43 O54 64(9) 2_666 2_666
O50 O44 O40 131(7) . .
O46 O45 O49 65(4) . .
O45 O46 O49 58(4) . .
O48 O46 O45 132(7) . .
O48 O46 O49 166(7) . .
O53 O46 O45 106(10) 2_666 .
O53 O46 O48 94(10) 2_666 .
O53 O46 O49 90(10) 2_666 .
O48 O47 O53 61(6) . 2_666
O41 O48 O53 125(8) . 2_666
O46 O48 O41 101(6) . .
O46 O48 O47 110(7) . .
O46 O48 O53 36(6) . 2_666
O47 O48 O41 127(6) . .
O47 O48 O53 73(7) . 2_666
O45 O49 O46 57(4) . .
O52 O51 O42 86(5) . .
O43 O53 O47 130(10) 2_666 2_666
O43 O53 O48 168(10) 2_666 2_666
O43 O53 O54 68(10) 2_666 .
O46 O53 O43 133(10) 2_666 2_666
O46 O53 O47 95(10) 2_666 2_666
O46 O53 O48 49(10) 2_666 2_666
O46 O53 O54 115(10) 2_666 .
O48 O53 O47 46(5) 2_666 2_666
O54 O53 O47 79(9) . 2_666
O54 O53 O48 100(10) . 2_666
O53 O54 O43 48(8) . 2_666
N3 C55 H55A 112.1 . .
N3 C55 H55B 110.9 . .
N3 C55 H55C 105.4 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O37 C56 N7 128(3) . .
O37 C56 H56 116.2 . .
N7 C56 H56 116.2 . .
C57 N9 C59 116(3) . .
C58 N9 C57 125(3) . .
C58 N9 C59 119(3) . .
N9 C57 H57A 109.5 . .
N9 C57 H57B 109.5 . .
N9 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N9 C58 H58 116.9 . .
O59 C58 N9 126(4) . .
O59 C58 H58 116.9 . .
N9 C59 H59A 109.5 . .
N9 C59 H59B 109.5 . .
N9 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C11 1.900(10) .
V1 O4 2.057(7) .
V1 O5 1.590(7) .
V1 O7 2.047(7) .
V1 O24 1.809(8) 2_666
V1 O26 1.825(7) 2_666
V2 O1 2.043(7) .
V2 O2 2.035(7) 2_666
V2 O18 1.599(7) .
V2 O23 1.811(7) .
V2 O26 1.798(8) .
V3 O8 2.038(7) 2_666
V3 O13 2.040(8) .
V3 O24 1.813(8) .
V3 O25 1.812(7) .
V3 O30 1.603(8) .
V4 O6 2.044(7) .
V4 O9 2.036(7) .
V4 O22 1.598(7) .
V4 O23 1.811(7) .
V4 O25 1.820(8) .
V5 O3 2.048(7) 2_666
V5 O12 2.053(7) .
V5 O19 1.824(8) .
V5 O27 1.608(8) .
V5 O29 1.809(8) .
V6 O11 2.044(7) .
V6 O16 2.042(7) 2_666
V6 O17 1.813(8) .
V6 O21 1.815(8) .
V6 O31 1.609(9) .
Br2 C30 1.894(12) .
V7 O10 2.037(8) 2_666
V7 O14 2.045(7) 2_666
V7 O19 1.796(8) .
V7 O21 1.803(8) .
V7 O32 1.605(8) .
V8 O15 2.032(8) .
V8 O17 1.810(9) .
V8 O20 2.026(8) .
V8 O28 1.601(8) .
V8 O29 1.804(8) .
Br3 C31 1.895(12) .
Br4 C32 1.890(12) .
O1 C3 1.262(12) .
O2 V2 2.035(7) 2_666
O2 C1 1.264(11) .
O3 V5 2.048(7) 2_666
O3 C27 1.265(13) .
O4 C1 1.238(12) .
O6 C3 1.270(12) .
O7 C5 1.242(12) .
O8 V3 2.038(7) 2_666
O8 C5 1.278(12) .
C1 C6 1.510(14) .
O9 C4 1.260(12) .
O10 V7 2.037(8) 2_666
O10 C27 1.255(13) .
O11 C17 1.265(13) .
O12 C21 1.261(13) .
O13 C4 1.268(12) .
O14 V7 2.045(7) 2_666
O14 C28 1.252(13) .
C2 H2 0.9500 .
C2 C6 1.385(13) .
C2 C11 1.380(15) .
O15 C21 1.265(13) .
O16 V6 2.042(7) 2_666
O16 C28 1.278(13) .
C3 C8 1.475(16) .
O20 C17 1.262(14) .
C4 C15 1.479(15) .
C5 C26 1.499(15) .
C6 C22 1.397(14) .
O24 V1 1.809(8) 2_666
C7 H7 0.9500 .
C7 C15 1.384(16) .
C7 C30 1.386(17) .
C8 C14 1.388(15) .
C8 C16 1.404(15) .
C9 C10 1.401(14) .
C9 C21 1.508(15) .
C9 C22 1.382(14) .
C10 H10 0.9500 .
C10 C11 1.362(15) .
O26 V1 1.825(7) 2_666
C12 C17 1.532(15) .
C12 C23 1.378(16) .
C12 C24 1.405(15) .
C13 C25 1.402(16) .
C13 C28 1.485(16) .
C13 C29 1.389(15) .
C14 H14 0.9500 .
C14 C32 1.377(17) .
C15 C24 1.415(14) .
C16 H16 0.9500 .
C16 C19 1.379(16) .
C18 H18 0.9500 .
C18 C19 1.390(16) .
C18 C32 1.375(17) .
C19 C27 1.512(16) .
C20 H20 0.9500 .
C20 C26 1.398(15) .
C20 C31 1.373(17) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C23 C30 1.392(16) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C25 C31 1.389(18) .
C26 C29 1.374(15) .
C29 H29 0.9500 .
N1 C33 1.45(2) .
N1 C34 1.44(3) .
N1 C35 1.32(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35 0.9500 .
C35 O33 1.48(4) .
N2 C36 1.428(16) .
N2 C37 1.454(16) .
N2 C38 1.276(15) .
C36 H36A 0.9800 .
C36 H36B 0.9798 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O34 C38 1.179(16) .
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C39 N3 1.443(18) .
C40 H40A 0.9800 .
C40 H40B 0.9799 .
C40 H40C 0.9800 .
C40 N3 1.455(19) .
N3 H3AA 0.9100 .
N3 H3AB 0.9100 .
N3 H3BC 0.9100 .
N3 H3BD 0.9100 .
N3 C55 1.46(2) .
N4 C41 1.406(16) .
N4 C42 1.315(16) .
N4 C43 1.464(17) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42 0.9500 .
C42 O35 1.277(18) .
C43 H43A 0.9799 .
C43 H43B 0.9803 .
C43 H43C 0.9798 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C44 N5 1.471(17) .
N5 H5BC 0.9100 .
N5 H5BD 0.9100 .
N5 H5AA 0.9100 .
N5 H5AB 0.9100 .
N5 C49 1.472(19) .
N5 C54 1.470(19) .
N6 C45 1.435(17) .
N6 C46 1.456(18) .
N6 C47 1.300(18) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47 0.9500 .
C47 O36 1.274(19) .
O37 C56 1.11(3) .
N7 C48 1.460(18) .
N7 C53 1.430(17) .
N7 C56 1.292(17) .
C48 H48A 0.9798 .
C48 H48B 0.9800 .
C48 H48C 0.9801 .
O38 O60 0.94(7) .
C49 H49A 0.9801 .
C49 H49B 0.9798 .
C49 H49C 0.9799 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C50 N8 1.465(18) .
N8 C51 1.472(19) .
N8 C52 1.310(19) .
O39 C52 1.18(6) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52 0.9500 .
C53 H53A 0.9798 .
C53 H53B 0.9799 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O40 O44 1.24(7) .
O41 O48 1.41(7) .
O42 O51 1.78(9) .
O43 O53 1.11(16) 2_666
O43 O54 1.40(9) 2_666
O44 O50 1.18(7) .
O45 O46 1.45(8) .
O45 O49 1.47(7) .
O46 O48 1.23(8) .
O46 O49 1.57(9) .
O46 O53 0.96(16) 2_666
O47 O48 1.33(7) .
O47 O53 1.77(16) 2_666
O48 O53 1.62(17) 2_666
O51 O52 1.51(10) .
O53 O43 1.11(16) 2_666
O53 O46 0.96(16) 2_666
O53 O47 1.77(16) 2_666
O53 O48 1.62(17) 2_666
O53 O54 1.35(16) .
O54 O43 1.40(9) 2_666
C55 H55A 0.9799 .
C55 H55B 0.9799 .
C55 H55C 0.9799 .
O55 O61 1.24(7) .
O57 O58 1.25(8) .
C56 H56 0.9500 .
N9 C57 1.432(18) .
N9 C58 1.283(18) .
N9 C59 1.474(19) .
O59 C58 1.235(19) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
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
V1 O4 C1 O2 -2.9(15) . . . .
V1 O4 C1 C6 -179.2(6) . . . .
V1 O7 C5 O8 0.9(17) . . . .
V1 O7 C5 C26 -178.4(7) . . . .
V2 O1 C3 O6 -1.3(14) . . . .
V2 O1 C3 C8 177.5(6) . . . .
V2 O2 C1 O4 1.3(15) 2_666 . . .
V2 O2 C1 C6 177.7(6) 2_666 . . .
V3 O8 C5 O7 0.5(17) 2_666 . . .
V3 O8 C5 C26 179.8(7) 2_666 . . .
V3 O13 C4 O9 3.6(15) . . . .
V3 O13 C4 C15 -176.8(6) . . . .
V4 O6 C3 O1 0.9(13) . . . .
V4 O6 C3 C8 -178.0(6) . . . .
V4 O9 C4 O13 -2.8(15) . . . .
V4 O9 C4 C15 177.6(6) . . . .
V5 O3 C27 O10 6.2(14) 2_666 . . .
V5 O3 C27 C19 -173.6(6) 2_666 . . .
V5 O12 C21 O15 2.8(15) . . . .
V5 O12 C21 C9 -175.0(6) . . . .
V6 O11 C17 O20 -6.5(15) . . . .
V6 O11 C17 C12 174.3(6) . . . .
V6 O16 C28 O14 -0.1(16) 2_666 . . .
V6 O16 C28 C13 177.9(7) 2_666 . . .
V7 O10 C27 O3 -6.8(14) 2_666 . . .
V7 O10 C27 C19 173.0(6) 2_666 . . .
V7 O14 C28 O16 2.0(16) 2_666 . . .
V7 O14 C28 C13 -175.9(7) 2_666 . . .
V8 O15 C21 O12 -5.0(16) . . . .
V8 O15 C21 C9 172.8(6) . . . .
V8 O20 C17 O11 8.0(16) . . . .
V8 O20 C17 C12 -172.7(6) . . . .
O1 V2 O23 V4 -61.8(5) . . . .
O1 V2 O26 V1 9.4(11) . . . 2_666
O1 C3 C8 C14 -179.2(9) . . . .
O1 C3 C8 C16 -1.0(13) . . . .
O2 V2 O23 V4 -9.1(11) 2_666 . . .
O2 V2 O26 V1 61.6(5) 2_666 . . 2_666
O2 C1 C6 C2 177.6(9) . . . .
O2 C1 C6 C22 -1.1(13) . . . .
O3 V5 O19 V7 -61.2(6) 2_666 . . .
O3 V5 O29 V8 4.8(13) 2_666 . . .
O4 C1 C6 C2 -5.6(14) . . . .
O4 C1 C6 C22 175.7(9) . . . .
O6 V4 O23 V2 62.1(5) . . . .
O6 V4 O25 V3 -6.9(12) . . . .
O6 C3 C8 C14 -0.2(14) . . . .
O6 C3 C8 C16 178.0(8) . . . .
O7 C5 C26 C20 9.2(17) . . . .
O7 C5 C26 C29 -171.8(10) . . . .
O8 V3 O24 V1 -62.3(5) 2_666 . . 2_666
O8 V3 O25 V4 10.1(12) 2_666 . . .
O8 C5 C26 C20 -170.2(11) . . . .
O8 C5 C26 C29 8.8(16) . . . .
C1 C6 C22 C9 -179.7(9) . . . .
O9 V4 O23 V2 6.0(12) . . . .
O9 V4 O25 V3 -61.6(5) . . . .
O9 C4 C15 C7 -1.1(14) . . . .
O9 C4 C15 C24 -178.1(8) . . . .
O10 V7 O19 V5 61.5(6) 2_666 . . .
O10 V7 O21 V6 -8.9(13) 2_666 . . .
O11 V6 O17 V8 -60.9(6) . . . .
O11 V6 O21 V7 7.1(13) . . . .
O12 V5 O19 V7 -8.7(12) . . . .
O12 V5 O29 V8 59.6(6) . . . .
O13 V3 O24 V1 -9.2(11) . . . 2_666
O13 V3 O25 V4 61.7(5) . . . .
O13 C4 C15 C7 179.2(9) . . . .
O13 C4 C15 C24 2.2(13) . . . .
O14 V7 O19 V5 10.4(12) 2_666 . . .
O14 V7 O21 V6 -61.6(6) 2_666 . . .
C2 C6 C22 C9 1.6(15) . . . .
O15 V8 O17 V6 10.3(12) . . . .
O15 V8 O29 V5 -60.6(6) . . . .
O16 V6 O17 V8 -7.4(12) 2_666 . . .
O16 V6 O21 V7 60.6(6) 2_666 . . .
C3 C8 C14 C32 177.4(11) . . . .
C3 C8 C16 C19 -176.8(9) . . . .
O17 V6 O21 V7 -96.2(6) . . . .
O17 V8 O29 V5 95.8(6) . . . .
O18 V2 O23 V4 -159.9(5) . . . .
O18 V2 O26 V1 159.7(5) . . . 2_666
O19 V5 O29 V8 -96.7(6) . . . .
O19 V7 O21 V6 95.2(6) . . . .
O20 V8 O17 V6 61.4(6) . . . .
O20 V8 O29 V5 -7.2(13) . . . .
O21 V6 O17 V8 95.5(6) . . . .
O21 V7 O19 V5 -94.4(6) . . . .
C4 C15 C24 C12 177.7(9) . . . .
O22 V4 O23 V2 158.7(5) . . . .
O22 V4 O25 V3 -158.4(5) . . . .
C5 C26 C29 C13 177.2(10) . . . .
C6 C2 C11 Br1 -179.1(7) . . . .
C6 C2 C11 C10 2.6(16) . . . .
O23 V2 O26 V1 -93.9(5) . . . 2_666
O23 V4 O25 V3 96.2(5) . . . .
O24 V3 O25 V4 -94.0(6) . . . .
O25 V3 O24 V1 94.3(5) . . . 2_666
O25 V4 O23 V2 -96.5(5) . . . .
C7 C15 C24 C12 0.6(14) . . . .
C8 C14 C32 Br4 -178.4(9) . . . .
C8 C14 C32 C18 0(2) . . . .
C8 C16 C19 C18 -0.8(15) . . . .
C8 C16 C19 C27 176.7(8) . . . .
C9 C10 C11 Br1 -179.5(8) . . . .
C9 C10 C11 C2 -1.1(16) . . . .
C10 C9 C21 O12 -179.3(9) . . . .
C10 C9 C21 O15 2.6(14) . . . .
C10 C9 C22 C6 -0.1(15) . . . .
O26 V2 O23 V4 94.3(5) . . . .
C11 C2 C6 C1 178.5(9) . . . .
C11 C2 C6 C22 -2.8(15) . . . .
C12 C23 C30 Br2 179.0(8) . . . .
C12 C23 C30 C7 -1.4(18) . . . .
O27 V5 O19 V7 -158.6(6) . . . .
O27 V5 O29 V8 157.6(6) . . . .
C13 C25 C31 Br3 -179.4(10) . . . .
C13 C25 C31 C20 0(2) . . . .
C14 C8 C16 C19 1.4(15) . . . .
O28 V8 O17 V6 159.6(5) . . . .
O28 V8 O29 V5 -158.1(6) . . . .
O29 V5 O19 V7 95.4(6) . . . .
O29 V8 O17 V6 -94.4(6) . . . .
C15 C7 C30 Br2 179.9(9) . . . .
C15 C7 C30 C23 0.3(19) . . . .
C16 C8 C14 C32 -0.9(17) . . . .
C16 C19 C27 O3 2.6(13) . . . .
C16 C19 C27 O10 -177.2(9) . . . .
C17 C12 C23 C30 177.5(10) . . . .
C17 C12 C24 C15 -177.1(8) . . . .
C18 C19 C27 O3 -179.8(9) . . . .
C18 C19 C27 O10 0.4(13) . . . .
C19 C18 C32 Br4 179.0(9) . . . .
C19 C18 C32 C14 1(2) . . . .
O30 V3 O24 V1 -159.8(5) . . . 2_666
O30 V3 O25 V4 160.1(5) . . . .
C20 C26 C29 C13 -3.8(18) . . . .
C21 C9 C10 C11 -177.6(9) . . . .
C21 C9 C22 C6 177.3(9) . . . .
C22 C9 C10 C11 -0.1(16) . . . .
C22 C9 C21 O12 3.3(14) . . . .
C22 C9 C21 O15 -174.8(9) . . . .
C23 C12 C17 O11 -178.5(9) . . . .
C23 C12 C17 O20 2.2(14) . . . .
C23 C12 C24 C15 -1.8(15) . . . .
C24 C12 C17 O11 -2.9(13) . . . .
C24 C12 C17 O20 177.7(9) . . . .
C24 C12 C23 C30 2.2(16) . . . .
O31 V6 O17 V8 -158.5(6) . . . .
O31 V6 O21 V7 158.1(6) . . . .
C25 C13 C28 O14 -8.7(16) . . . .
C25 C13 C28 O16 173.1(11) . . . .
C25 C13 C29 C26 2.2(18) . . . .
C26 C20 C31 Br3 177.8(10) . . . .
C26 C20 C31 C25 -1(2) . . . .
C28 C13 C25 C31 179.6(12) . . . .
C28 C13 C29 C26 -177.5(11) . . . .
C29 C13 C25 C31 0(2) . . . .
C29 C13 C28 O14 171.0(10) . . . .
C29 C13 C28 O16 -7.2(16) . . . .
C30 C7 C15 C4 -176.9(10) . . . .
C30 C7 C15 C24 0.1(17) . . . .
C31 C20 C26 C5 -177.7(12) . . . .
C31 C20 C26 C29 3(2) . . . .
C32 C18 C19 C16 -0.3(17) . . . .
C32 C18 C19 C27 -177.9(11) . . . .
O32 V7 O19 V5 159.7(6) . . . .
O32 V7 O21 V6 -158.7(6) . . . .
C33 N1 C35 O33 -9(3) . . . .
C34 N1 C35 O33 173(2) . . . .
C36 N2 C38 O34 178.6(14) . . . .
C37 N2 C38 O34 -2(3) . . . .
C41 N4 C42 O35 177(2) . . . .
C43 N4 C42 O35 -3(3) . . . .
C45 N6 C47 O36 173(3) . . . .
C46 N6 C47 O36 -8(5) . . . .
C48 N7 C56 O37 -1(6) . . . .
C50 N8 C52 O39 -163(9) . . . .
C51 N8 C52 O39 29(15) . . . .
C53 N7 C56 O37 -180(4) . . . .
O45 O46 O48 O41 19(11) . . . .
O45 O46 O48 O47 -118(9) . . . .
O45 O46 O48 O53 -116(15) . . . 2_666
O46 O53 O54 O43 -128(21) 2_666 . . 2_666
O47 O53 O54 O43 142(11) 2_666 . . 2_666
O48 O46 O49 O45 141(32) . . . .
O48 O53 O54 O43 -178(14) 2_666 . . 2_666
O49 O45 O46 O48 -168(10) . . . .
O49 O45 O46 O53 80(13) . . . 2_666
O49 O46 O48 O41 -115(30) . . . .
O49 O46 O48 O47 108(31) . . . .
O49 O46 O48 O53 109(35) . . . 2_666
O53 O46 O48 O41 135(12) 2_666 . . .
O53 O46 O48 O47 -1(13) 2_666 . . .
O53 O46 O49 O45 -109(12) 2_666 . . .
O53 O47 O48 O41 -122(10) 2_666 . . .
O53 O47 O48 O46 1(8) 2_666 . . .
C57 N9 C58 O59 -174(3) . . . .
C59 N9 C58 O59 12(7) . . . .
