#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:46:58 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/64/4346487.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_4346487
loop_
_publ_author_name
'Mäkelä, Toni'
'Kalenius, Elina'
'Rissanen, Kari'
_publ_section_title
;
 Cooperatively enhanced ion pair binding with a hybrid receptor.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9154
_journal_page_last               9165
_journal_paper_doi               10.1021/acs.inorgchem.5b01577
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C60 H68 K2 N12 O24, 3(C H4 O), 2(Br)'
_chemical_formula_sum            'C63 H80 Br2 K2 N12 O27'
_chemical_formula_weight         1675.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6352(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.93502(16)
_cell_length_b                   24.5596(2)
_cell_length_c                   20.95712(19)
_cell_measurement_reflns_used    12354
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.6210
_cell_measurement_theta_min      4.2110
_cell_volume                     7325.78(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   33.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176   37.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega -132.00  -88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -111.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega  -83.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000   77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   39.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega   44.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   91.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
  9 omega  106.00  172.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  120.0000 66
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0411493000
_diffrn_orient_matrix_UB_12      -0.0099388000
_diffrn_orient_matrix_UB_13      0.0758520000
_diffrn_orient_matrix_UB_21      0.0562167000
_diffrn_orient_matrix_UB_22      -0.0488283000
_diffrn_orient_matrix_UB_23      -0.0137340000
_diffrn_orient_matrix_UB_31      0.0828371000
_diffrn_orient_matrix_UB_32      0.0381232000
_diffrn_orient_matrix_UB_33      0.0021542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24794
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.740
_diffrn_reflns_theta_min         3.690
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_exptl_crystal_recrystallization_method
'Diffusion of diethyl ether into methanol solution'
_exptl_crystal_size_max          0.3163
_exptl_crystal_size_mid          0.1857
_exptl_crystal_size_min          0.1002
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         12867
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0479P)²+7.8300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11249
_reflns_number_total             12867
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01577_si_006.cif
_cod_data_source_block           R1-KBr_1
_cod_original_cell_volume        7325.76(13)
_cod_database_code               4346487
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C30 H34 N6 O12 K1 Br1'
_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.
;
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H14-Br2
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Br1C) = Uanis(Br1A)
Uanis(N6A) = Uanis(N6C)
Uanis(N6A) = Uanis(C12A)
4. Others
 Fixed Sof: O5A(0.5) O5C(0.5) O6A(0.5) O6C(0.5) O9B(0.75) O9C(0.25) O11B(0.6)
 O11C(0.4) N6A(0.5) N6C(0.5) H24C(0.75) H24D(0.75) H24E(0.25) H24F(0.25)
 C25B(0.75) H25C(0.75) H25D(0.75) C25C(0.25) H25E(0.25) H25F(0.25) H26C(0.75)
 H26D(0.75) H26E(0.25) H26F(0.25) H28C(0.6) H28D(0.6) H28E(0.4) H28F(0.4)
 C29B(0.6) H29C(0.6) H29D(0.6) C29C(0.4) H29E(0.4) H29F(0.4) H30C(0.6)
 H30D(0.6) H30E(0.4) H30F(0.4) Br1C(0.05) Br1A(0.95)
5.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23A(H23A,
 H23B), C23B(H23C,H23D), C24A(H24A,H24B), C24B(H24C,H24D), C24B(H24E,H24F),
 C25A(H25A,H25B), C25B(H25C,H25D), C25C(H25E,H25F), C26A(H26A,H26B), C26B(H26C,
 H26D), C26B(H26E,H26F), C27A(H27A,H27B), C27B(H27C,H27D), C28A(H28A,H28B),
 C28B(H28C,H28D), C28B(H28E,H28F), C29A(H29A,H29B), C29B(H29C,H29D), C29C(H29E,
 H29F), C30A(H30A,H30B), C30B(H30C,H30D), C30B(H30E,H30F)
5.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), N2A(H2A), N2B(H2B), N3A(H3A), N3B(H3B), N4A(H4A),
 N4B(H4B), C3A(H3AA), C3B(H3BA), C4A(H4AA), C4B(H4BA), C6A(H6A), C6B(H6B),
 C7A(H7A), C7B(H7B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C13A(H13A),
  C13B(H13B), C14A(H14A), C14B(H14B), C17A(H17A), C17B(H17B), C20A(H20A),
 C20B(H20B)
5.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
5.d Idealised tetrahedral OH refined as rotating group:
 O14(H14), O13(H13), O15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K -0.07094(4) 0.11842(2) 1.24116(3) 0.02894(12) Uani 1 1 d . . . .
K2 K 0.65147(4) 0.11368(3) 0.78314(4) 0.04763(18) Uani 1 1 d . . . .
O1A O 0.10684(16) 0.39697(8) 1.15207(11) 0.0445(5) Uani 1 1 d . . . .
O1B O 0.26140(13) 0.13771(7) 0.92768(9) 0.0327(4) Uani 1 1 d . . . .
O2A O 0.31898(13) 0.16653(7) 1.09940(9) 0.0336(4) Uani 1 1 d . . . .
O2B O 0.42721(15) 0.37529(7) 0.86699(9) 0.0370(4) Uani 1 1 d . . . .
O3A O 0.0873(2) 0.67292(10) 1.08580(17) 0.0805(9) Uani 1 1 d . . . .
O3B O -0.07164(16) 0.03499(9) 1.06107(11) 0.0473(5) Uani 1 1 d . . . .
O4A O 0.0943(2) 0.66925(11) 0.98401(16) 0.0844(10) Uani 1 1 d . . . .
O4B O -0.10011(18) 0.10967(10) 1.10521(11) 0.0513(6) Uani 1 1 d . . . .
O5A O 0.6844(8) 0.1066(5) 0.9690(5) 0.071(3) Uani 0.5 1 d . P A 1
O5B O 0.32931(19) 0.65070(9) 0.99329(12) 0.0592(6) Uani 1 1 d . . . .
O5C O 0.6543(8) 0.1054(5) 0.9401(4) 0.051(2) Uani 0.5 1 d . P B 2
O6A O 0.7706(8) 0.1759(6) 1.0100(4) 0.052(3) Uani 0.5 1 d . P A 1
O6B O 0.2731(2) 0.64288(9) 0.88632(13) 0.0671(7) Uani 1 1 d . . . .
O6C O 0.7548(9) 0.1688(6) 0.9848(4) 0.054(2) Uani 0.5 1 d . P B 2
O7A O -0.02905(12) 0.22358(7) 1.20548(9) 0.0291(4) Uani 1 1 d . . . .
O7B O 0.47938(12) 0.13495(7) 0.79708(9) 0.0293(4) Uani 1 1 d . . . .
O8A O -0.21766(12) 0.19013(7) 1.19289(8) 0.0265(4) Uani 1 1 d . . . .
O8B O 0.52234(13) 0.03429(7) 0.74827(9) 0.0351(4) Uani 1 1 d . . . .
O9A O -0.24686(14) 0.08178(8) 1.20905(10) 0.0405(5) Uani 1 1 d . . . .
O9B O 0.6910(2) 0.01009(12) 0.84011(17) 0.0383(6) Uani 0.75 1 d . P B 1
O9C O 0.7105(6) -0.0021(4) 0.8068(5) 0.043(2) Uani 0.25 1 d . P B 2
O10A O -0.11099(15) 0.00565(8) 1.23799(10) 0.0420(5) Uani 1 1 d . . . .
O10B O 0.83335(15) 0.08315(10) 0.82812(10) 0.0475(5) Uani 1 1 d . . . .
O11A O 0.07577(16) 0.04428(9) 1.25598(12) 0.0492(6) Uani 1 1 d . . . .
O11B O 0.7772(2) 0.19895(15) 0.80278(19) 0.0289(6) Uani 0.6 1 d . P B 1
O11C O 0.7957(3) 0.1851(2) 0.8432(3) 0.0324(10) Uani 0.4 1 d . P B 2
O12A O 0.10656(14) 0.15291(9) 1.23968(11) 0.0477(6) Uani 1 1 d . . . .
O12B O 0.61304(13) 0.20760(8) 0.83768(11) 0.0413(5) Uani 1 1 d . . . .
N1A N 0.14596(16) 0.33184(8) 1.08778(11) 0.0287(5) Uani 1 1 d . . . .
H1A H 0.1641 0.3263 1.0531 0.034 Uiso 1 1 calc R . . .
N1B N 0.29148(15) 0.22835(8) 0.91815(11) 0.0292(5) Uani 1 1 d . . . .
H1B H 0.2724 0.2606 0.9235 0.035 Uiso 1 1 calc R . . .
N2A N 0.13573(16) 0.42037(9) 1.05406(12) 0.0326(5) Uani 1 1 d . . . .
H2A H 0.1493 0.4066 1.0204 0.039 Uiso 1 1 calc R . . .
N2B N 0.16549(15) 0.20273(9) 0.95114(11) 0.0296(5) Uani 1 1 d . . . .
H2B H 0.1515 0.2367 0.9458 0.036 Uiso 1 1 calc R . . .
N3A N 0.28784(16) 0.25479(9) 1.12148(11) 0.0320(5) Uani 1 1 d . . . .
H3A H 0.3056 0.2878 1.1190 0.038 Uiso 1 1 calc R . . .
N3B N 0.42341(15) 0.31261(8) 0.94631(10) 0.0272(4) Uani 1 1 d . . . .
H3B H 0.4169 0.3079 0.9853 0.033 Uiso 1 1 calc R . . .
N4A N 0.42426(15) 0.23504(9) 1.09957(11) 0.0308(5) Uani 1 1 d . . . .
H4A H 0.4373 0.2680 1.1130 0.037 Uiso 1 1 calc R . . .
N4B N 0.40990(15) 0.40278(8) 0.96734(10) 0.0276(4) Uani 1 1 d . . . .
H4B H 0.4187 0.3913 1.0076 0.033 Uiso 1 1 calc R . . .
N5A N 0.0942(2) 0.64758(11) 1.03686(17) 0.0571(8) Uani 1 1 d . . . .
N5B N -0.06321(17) 0.08439(10) 1.06971(11) 0.0359(5) Uani 1 1 d . . . .
N6A N 0.6990(5) 0.1491(3) 0.9990(3) 0.0417(6) Uani 0.5 1 d . P A 1
N6B N 0.31292(19) 0.62400(10) 0.94172(14) 0.0440(6) Uani 1 1 d . . . .
N6C N 0.6776(5) 0.1443(3) 0.9770(3) 0.0417(6) Uani 0.5 1 d . P B 2
C1A C 0.12785(18) 0.38402(10) 1.10197(14) 0.0306(6) Uani 1 1 d . . . .
C1B C 0.24203(18) 0.18563(10) 0.93193(12) 0.0269(5) Uani 1 1 d . . . .
C2A C 0.12446(18) 0.47653(11) 1.05317(14) 0.0328(6) Uani 1 1 d . . . .
C2B C 0.10906(17) 0.17091(10) 0.97803(12) 0.0274(5) Uani 1 1 d . . . .
C3A C 0.1020(2) 0.50630(11) 1.10317(15) 0.0388(6) Uani 1 1 d . . . .
H3AA H 0.0939 0.4885 1.1402 0.047 Uiso 1 1 calc R . . .
C3B C 0.11618(19) 0.11424(11) 0.98443(14) 0.0330(6) Uani 1 1 d . . . .
H3BA H 0.1600 0.0955 0.9694 0.040 Uiso 1 1 calc R . . .
C4A C 0.0919(2) 0.56240(12) 1.09760(16) 0.0438(7) Uani 1 1 d . . . .
H4AA H 0.0770 0.5824 1.1307 0.053 Uiso 1 1 calc R . . .
C4B C 0.05788(18) 0.08628(11) 1.01320(14) 0.0334(6) Uani 1 1 d . . . .
H4BA H 0.0612 0.0485 1.0165 0.040 Uiso 1 1 calc R . . .
C5A C 0.1043(2) 0.58828(12) 1.04186(17) 0.0443(7) Uani 1 1 d . . . .
C5B C -0.00526(18) 0.11454(11) 1.03702(12) 0.0307(5) Uani 1 1 d . . . .
C6A C 0.1242(2) 0.55953(13) 0.99143(17) 0.0455(7) Uani 1 1 d . . . .
H6A H 0.1304 0.5775 0.9539 0.055 Uiso 1 1 calc R . . .
C6B C -0.01444(19) 0.17060(11) 1.03062(13) 0.0329(6) Uani 1 1 d . . . .
H6B H -0.0575 0.1891 1.0467 0.040 Uiso 1 1 calc R . . .
C7A C 0.1347(2) 0.50381(12) 0.99716(16) 0.0401(7) Uani 1 1 d . . . .
H7A H 0.1488 0.4842 0.9635 0.048 Uiso 1 1 calc R . . .
C7B C 0.04127(19) 0.19848(11) 1.00008(12) 0.0300(5) Uani 1 1 d . . . .
H7B H 0.0341 0.2359 0.9940 0.036 Uiso 1 1 calc R . . .
C8A C 0.34102(18) 0.21427(10) 1.10585(12) 0.0277(5) Uani 1 1 d . . . .
C8B C 0.42012(17) 0.36442(10) 0.92231(12) 0.0254(5) Uani 1 1 d . . . .
C9A C 0.48936(17) 0.20931(10) 1.07433(12) 0.0271(5) Uani 1 1 d . . . .
C9B C 0.38724(17) 0.45749(10) 0.95662(12) 0.0261(5) Uani 1 1 d . . . .
C10A C 0.47447(18) 0.15868(11) 1.04295(13) 0.0298(5) Uani 1 1 d . . . .
H10A H 0.4209 0.1387 1.0411 0.036 Uiso 1 1 calc R . . .
C10B C 0.36199(19) 0.48330(11) 0.89379(13) 0.0320(6) Uani 1 1 d . . . .
H10B H 0.3612 0.4638 0.8556 0.038 Uiso 1 1 calc R . . .
C11A C 0.5403(2) 0.13827(11) 1.01445(15) 0.0362(6) Uani 1 1 d . . . .
H11A H 0.5304 0.1050 0.9921 0.043 Uiso 1 1 calc R . . .
C11B C 0.3383(2) 0.53793(11) 0.88932(14) 0.0354(6) Uani 1 1 d . . . .
H11B H 0.3210 0.5553 0.8479 0.042 Uiso 1 1 calc R . . .
C12A C 0.6207(2) 0.16806(13) 1.01977(16) 0.0417(6) Uani 1 1 d . . . .
C12B C 0.34045(19) 0.56679(10) 0.94643(14) 0.0332(6) Uani 1 1 d . . . .
C13A C 0.63763(19) 0.21787(12) 1.05150(15) 0.0382(7) Uani 1 1 d . . . .
H13A H 0.6923 0.2371 1.0543 0.046 Uiso 1 1 calc R . . .
C13B C 0.3673(2) 0.54232(11) 1.00843(14) 0.0358(6) Uani 1 1 d . . . .
H13B H 0.3702 0.5625 1.0466 0.043 Uiso 1 1 calc R . . .
C14A C 0.57194(18) 0.23845(11) 1.07887(13) 0.0322(6) Uani 1 1 d . . . .
H14A H 0.5823 0.2719 1.1006 0.039 Uiso 1 1 calc R . . .
C14B C 0.3897(2) 0.48812(11) 1.01347(13) 0.0322(6) Uani 1 1 d . . . .
H14B H 0.4067 0.4714 1.0552 0.039 Uiso 1 1 calc R . . .
C15A C 0.13687(18) 0.28606(10) 1.12641(12) 0.0266(5) Uani 1 1 d . . . .
C15B C 0.37165(17) 0.22396(10) 0.89579(12) 0.0257(5) Uani 1 1 d . . . .
C16A C 0.20617(18) 0.24673(11) 1.14129(13) 0.0309(6) Uani 1 1 d . . . .
C16B C 0.43711(18) 0.26579(10) 0.91002(12) 0.0259(5) Uani 1 1 d . . . .
C17A C 0.1970(2) 0.20125(12) 1.17857(15) 0.0392(7) Uani 1 1 d . . . .
H17A H 0.2435 0.1747 1.1888 0.047 Uiso 1 1 calc R . . .
C17B C 0.51811(18) 0.26198(10) 0.89031(12) 0.0269(5) Uani 1 1 d . . . .
H17B H 0.5621 0.2900 0.9004 0.032 Uiso 1 1 calc R . . .
C18A C 0.11907(19) 0.19557(12) 1.20037(14) 0.0362(6) Uani 1 1 d . . . .
C18B C 0.53331(18) 0.21663(10) 0.85572(13) 0.0296(5) Uani 1 1 d . . . .
C19A C 0.04699(17) 0.23415(11) 1.18342(12) 0.0282(5) Uani 1 1 d . . . .
C19B C 0.46363(17) 0.17610(10) 0.83722(12) 0.0263(5) Uani 1 1 d . . . .
C20A C 0.05654(17) 0.27929(10) 1.14702(12) 0.0263(5) Uani 1 1 d . . . .
H20A H 0.0094 0.3055 1.1360 0.032 Uiso 1 1 calc R . . .
C20B C 0.38480(18) 0.17934(10) 0.85816(12) 0.0266(5) Uani 1 1 d . . . .
H20B H 0.3401 0.1517 0.8472 0.032 Uiso 1 1 calc R . . .
C21A C -0.10957(17) 0.25835(10) 1.18049(13) 0.0271(5) Uani 1 1 d . . . .
H21A H -0.1357 0.2541 1.1324 0.033 Uiso 1 1 calc R . . .
H21B H -0.0915 0.2961 1.1900 0.033 Uiso 1 1 calc R . . .
C21B C 0.40662(19) 0.09474(11) 0.77466(14) 0.0322(6) Uani 1 1 d . . . .
H21C H 0.3465 0.1122 0.7543 0.039 Uiso 1 1 calc R . . .
H21D H 0.4021 0.0729 0.8121 0.039 Uiso 1 1 calc R . . .
C22A C -0.18126(18) 0.24270(10) 1.21425(13) 0.0280(5) Uani 1 1 d . . . .
H22A H -0.1525 0.2428 1.2624 0.034 Uiso 1 1 calc R . . .
H22B H -0.2320 0.2691 1.2034 0.034 Uiso 1 1 calc R . . .
C22B C 0.43281(19) 0.05948(11) 0.72402(13) 0.0338(6) Uani 1 1 d . . . .
H22C H 0.3855 0.0313 0.7089 0.041 Uiso 1 1 calc R . . .
H22D H 0.4317 0.0817 0.6855 0.041 Uiso 1 1 calc R . . .
C23A C -0.28172(19) 0.17344(11) 1.22745(14) 0.0334(6) Uani 1 1 d . . . .
H23A H -0.3318 0.2000 1.2207 0.040 Uiso 1 1 calc R . . .
H23B H -0.2494 0.1709 1.2751 0.040 Uiso 1 1 calc R . . .
C23B C 0.5313(2) -0.00592(12) 0.79795(16) 0.0440(7) Uani 1 1 d . . . .
H23C H 0.4818 -0.0328 0.7830 0.053 Uiso 1 1 calc R . . .
H23D H 0.5268 0.0105 0.8390 0.053 Uiso 1 1 calc R . . .
C24A C -0.3218(2) 0.11910(11) 1.20111(15) 0.0372(6) Uani 1 1 d . . . .
H24A H -0.3636 0.1064 1.2255 0.045 Uiso 1 1 calc R . . .
H24B H -0.3576 0.1221 1.1542 0.045 Uiso 1 1 calc R . . .
C24B C 0.6254(2) -0.03214(13) 0.80977(18) 0.0472(7) Uani 1 1 d . . . .
H24C H 0.6324 -0.0632 0.8395 0.057 Uiso 0.75 1 calc R P B 1
H24D H 0.6342 -0.0441 0.7679 0.057 Uiso 0.75 1 calc R P B 1
H24E H 0.6412 -0.0487 0.8538 0.057 Uiso 0.25 1 calc R P B 2
H24F H 0.6166 -0.0618 0.7779 0.057 Uiso 0.25 1 calc R P B 2
C25A C -0.2720(2) 0.02695(13) 1.19926(19) 0.0505(8) Uani 1 1 d . . . .
H25A H -0.3280 0.0235 1.1611 0.061 Uiso 1 1 calc R . . .
H25B H -0.2865 0.0131 1.2384 0.061 Uiso 1 1 calc R . . .
C25B C 0.7850(3) -0.0072(2) 0.8457(3) 0.0482(12) Uani 0.75 1 d . P B 1
H25C H 0.7893 -0.0174 0.8020 0.058 Uiso 0.75 1 calc R P B 1
H25D H 0.8016 -0.0387 0.8750 0.058 Uiso 0.75 1 calc R P B 1
C25C C 0.7633(12) 0.0106(6) 0.8701(7) 0.046(3) Uani 0.25 1 d . P B 2
H25E H 0.7781 -0.0226 0.8962 0.055 Uiso 0.25 1 calc R P B 2
H25F H 0.7263 0.0335 0.8903 0.055 Uiso 0.25 1 calc R P B 2
C26A C -0.1961(2) -0.00540(13) 1.18769(16) 0.0466(7) Uani 1 1 d . . . .
H26A H -0.2108 -0.0438 1.1881 0.056 Uiso 1 1 calc R . . .
H26B H -0.1896 0.0034 1.1442 0.056 Uiso 1 1 calc R . . .
C26B C 0.8509(2) 0.03883(16) 0.87370(17) 0.0515(8) Uani 1 1 d . . . .
H26C H 0.8428 0.0506 0.9158 0.062 Uiso 0.75 1 calc R P B 1
H26D H 0.9152 0.0266 0.8824 0.062 Uiso 0.75 1 calc R P B 1
H26E H 0.8796 0.0521 0.9189 0.062 Uiso 0.25 1 calc R P B 2
H26F H 0.8942 0.0136 0.8630 0.062 Uiso 0.25 1 calc R P B 2
C27A C -0.0356(3) -0.02740(13) 1.23412(18) 0.0515(8) Uani 1 1 d . . . .
H27A H -0.0317 -0.0272 1.1887 0.062 Uiso 1 1 calc R . . .
H27B H -0.0457 -0.0646 1.2458 0.062 Uiso 1 1 calc R . . .
C27B C 0.9028(2) 0.12490(15) 0.84633(18) 0.0510(8) Uani 1 1 d . . . .
H27C H 0.9602 0.1126 0.8384 0.061 Uiso 1 1 calc R . . .
H27D H 0.9167 0.1333 0.8936 0.061 Uiso 1 1 calc R . . .
C28A C 0.0534(3) -0.00626(14) 1.28099(18) 0.0535(9) Uani 1 1 d . . . .
H28A H 0.0461 -0.0010 1.3250 0.064 Uiso 1 1 calc R . . .
H28B H 0.1037 -0.0322 1.2849 0.064 Uiso 1 1 calc R . . .
C28B C 0.8671(2) 0.17466(15) 0.8056(2) 0.0586(10) Uani 1 1 d . . . .
H28C H 0.9144 0.2027 0.8213 0.070 Uiso 0.6 1 calc R P B 1
H28D H 0.8649 0.1663 0.7599 0.070 Uiso 0.6 1 calc R P B 1
H28E H 0.8385 0.1671 0.7584 0.070 Uiso 0.4 1 calc R P B 2
H28F H 0.9139 0.2032 0.8119 0.070 Uiso 0.4 1 calc R P B 2
C29A C 0.1535(2) 0.07212(16) 1.3018(2) 0.0601(10) Uani 1 1 d . . . .
H29A H 0.2048 0.0469 1.3201 0.072 Uiso 1 1 calc R . . .
H29B H 0.1347 0.0873 1.3384 0.072 Uiso 1 1 calc R . . .
C29B C 0.7821(3) 0.21534(19) 0.8695(2) 0.0286(9) Uani 0.6 1 d . P B 1
H29C H 0.8357 0.2390 0.8883 0.034 Uiso 0.6 1 calc R P B 1
H29D H 0.7871 0.1839 0.8984 0.034 Uiso 0.6 1 calc R P B 1
C29C C 0.7564(5) 0.2342(3) 0.8152(3) 0.0328(14) Uani 0.4 1 d . P B 2
H29E H 0.7208 0.2302 0.7683 0.039 Uiso 0.4 1 calc R P B 2
H29F H 0.8036 0.2623 0.8200 0.039 Uiso 0.4 1 calc R P B 2
C30A C 0.1847(2) 0.11688(15) 1.2642(2) 0.0592(10) Uani 1 1 d . . . .
H30A H 0.2378 0.1362 1.2938 0.071 Uiso 1 1 calc R . . .
H30B H 0.2032 0.1019 1.2273 0.071 Uiso 1 1 calc R . . .
C30B C 0.6889(2) 0.24617(12) 0.86115(19) 0.0487(8) Uani 1 1 d . . . .
H30C H 0.6884 0.2616 0.9036 0.058 Uiso 0.6 1 calc R P B 1
H30D H 0.6820 0.2756 0.8291 0.058 Uiso 0.6 1 calc R P B 1
H30E H 0.7222 0.2403 0.9081 0.058 Uiso 0.4 1 calc R P B 2
H30F H 0.6655 0.2833 0.8551 0.058 Uiso 0.4 1 calc R P B 2
O14 O 0.6478(2) 0.34646(14) 1.22849(16) 0.0759(8) Uani 1 1 d . . . .
H14 H 0.6040 0.3592 1.1985 0.114 Uiso 1 1 calc DGR . . .
C32 C 0.6128(3) 0.31492(16) 1.27059(18) 0.0569(9) Uani 1 1 d . . . .
H32A H 0.5560 0.2973 1.2449 0.085 Uiso 1 1 calc GR . . .
H32B H 0.5998 0.3378 1.3039 0.085 Uiso 1 1 calc GR . . .
H32C H 0.6584 0.2879 1.2921 0.085 Uiso 1 1 calc GR . . .
O13 O 0.0177(2) 0.38174(10) 0.79659(12) 0.0607(6) Uani 1 1 d . . . .
H13 H 0.0575 0.3761 0.8327 0.091 Uiso 1 1 calc GR . . .
C31 C -0.0237(3) 0.33111(17) 0.7685(2) 0.0645(10) Uani 1 1 d . . . .
H31A H -0.0504 0.3349 0.7209 0.097 Uiso 1 1 calc GR . . .
H31B H -0.0722 0.3213 0.7878 0.097 Uiso 1 1 calc GR . . .
H31C H 0.0236 0.3032 0.7781 0.097 Uiso 1 1 calc GR . . .
O15 O 0.38220(17) 0.04879(9) 0.93788(13) 0.0536(6) Uani 1 1 d . . . .
H15 H 0.3540 0.0778 0.9344 0.080 Uiso 1 1 calc GR . . .
C33 C 0.3647(3) 0.01745(17) 0.9895(2) 0.0757(12) Uani 1 1 d . . . .
H33A H 0.3080 -0.0032 0.9715 0.113 Uiso 1 1 calc GR . . .
H33B H 0.3578 0.0412 1.0241 0.113 Uiso 1 1 calc GR . . .
H33C H 0.4163 -0.0069 1.0078 0.113 Uiso 1 1 calc GR . . .
Br1C Br 0.1350(5) 0.3374(3) 0.9229(4) 0.03478(9) Uani 0.05 1 d . P C 2
Br2 Br 0.42856(3) 0.36686(2) 1.12591(2) 0.04378(9) Uani 1 1 d D . . .
Br1A Br 0.17763(3) 0.34175(2) 0.93449(2) 0.03478(9) Uani 0.95 1 d . P D 1
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'
K K 0.3868 1.0657 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -7 -11 0.0737 -0.0000 -7.0000 -11.0000 -0.7648 0.4929 -0.2906
8 10 -3 0.1082 8.0000 10.0001 -2.9999 0.0023 0.0026 1.0375
4 10 7 0.0638 4.0000 10.0001 7.0001 0.5962 -0.3596 0.7277
-5 3 13 0.1225 -5.0000 3.0000 13.0000 0.7505 -0.6061 -0.2718
-7 -10 1 0.1213 -7.0000 -10.0001 0.9999 -0.1128 0.0810 -0.9589
7 -9 3 0.0187 7.0001 -8.9998 3.0000 0.6050 0.7918 0.2432
4 14 -4 0.1141 4.0000 14.0000 -3.9999 -0.2779 -0.4038 0.8565
-3 14 -4 0.0923 -3.0000 13.9998 -3.9999 -0.5660 -0.7973 0.2766
-7 9 -3 0.0815 -7.0001 8.9998 -3.0000 -0.6050 -0.7918 -0.2432
-8 4 -2 0.0864 -8.0001 3.9998 -2.0000 -0.5207 -0.6176 -0.5145
-1 -8 -11 0.0689 -1.0000 -8.0000 -11.0001 -0.7960 0.4855 -0.4115
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
O2B K1 O4B 170.69(7) 4_566 .
O2B K1 O7A 106.34(6) 4_566 .
O2B K1 O8A 94.66(6) 4_566 .
O2B K1 O9A 87.95(6) 4_566 .
O2B K1 O10A 90.83(6) 4_566 .
O2B K1 O11A 99.89(7) 4_566 .
O2B K1 O12A 106.83(7) 4_566 .
O2B K1 C22A 87.85(6) 4_566 .
O2B K1 C23A 76.67(7) 4_566 .
O2B K1 C29A 87.38(9) 4_566 .
O4B K1 O7A 77.00(6) . .
O4B K1 O10A 86.18(7) . .
O4B K1 O11A 86.40(7) . .
O4B K1 O12A 82.27(7) . .
O4B K1 C22A 88.96(7) . .
O4B K1 C23A 95.30(7) . .
O4B K1 C29A 100.90(9) . .
O7A K1 O10A 162.80(6) . .
O7A K1 C22A 43.44(5) . .
O7A K1 C23A 83.45(6) . .
O7A K1 C29A 97.63(7) . .
O8A K1 O4B 79.12(6) . .
O8A K1 O7A 62.04(5) . .
O8A K1 O10A 118.57(6) . .
O8A K1 O11A 165.45(6) . .
O8A K1 O12A 117.03(6) . .
O8A K1 C22A 23.39(5) . .
O8A K1 C23A 24.49(6) . .
O8A K1 C29A 159.34(7) . .
O9A K1 O4B 82.97(7) . .
O9A K1 O7A 121.67(6) . .
O9A K1 O8A 60.59(6) . .
O9A K1 O10A 58.54(6) . .
O9A K1 O11A 119.24(7) . .
O9A K1 O12A 165.22(7) . .
O9A K1 C22A 82.60(6) . .
O9A K1 C23A 44.50(6) . .
O9A K1 C29A 140.07(8) . .
O10A K1 C22A 141.14(6) . .
O10A K1 C23A 101.88(6) . .
O10A K1 C29A 81.90(8) . .
O11A K1 O7A 113.47(6) . .
O11A K1 O10A 61.17(7) . .
O11A K1 C22A 156.81(6) . .
O11A K1 C23A 162.87(7) . .
O11A K1 C29A 24.37(9) . .
O12A K1 O7A 55.24(5) . .
O12A K1 O10A 119.43(6) . .
O12A K1 O11A 58.90(6) . .
O12A K1 C22A 97.96(6) . .
O12A K1 C23A 138.23(7) . .
O12A K1 C29A 43.42(7) . .
C23A K1 C22A 40.28(6) . .
C23A K1 C29A 163.59(9) . .
C29A K1 C22A 136.75(8) . .
O1A K2 O5C 163.8(2) 4_665 .
O1A K2 O7B 100.48(6) 4_665 .
O1A K2 O8B 73.14(6) 4_665 .
O1A K2 O9B 107.97(8) 4_665 .
O1A K2 O9C 92.7(2) 4_665 .
O1A K2 O10B 104.27(7) 4_665 .
O1A K2 O11B 100.17(9) 4_665 .
O1A K2 O11C 116.94(14) 4_665 .
O1A K2 O12B 120.31(7) 4_665 .
O1A K2 C25C 115.4(3) 4_665 .
O1A K2 C29C 104.71(13) 4_665 .
O5C K2 C29C 89.5(2) . .
O7B K2 O5C 68.3(2) . .
O7B K2 O9B 102.28(8) . .
O7B K2 O9C 114.01(19) . .
O7B K2 O11B 117.41(8) . .
O7B K2 O11C 117.37(11) . .
O7B K2 C25C 115.4(3) . .
O7B K2 C29C 102.13(14) . .
O8B K2 O5C 91.0(2) . .
O8B K2 O7B 62.93(5) . .
O8B K2 O9B 59.77(8) . .
O8B K2 O9C 60.18(18) . .
O8B K2 O10B 117.24(7) . .
O8B K2 O11B 173.02(10) . .
O8B K2 O11C 168.68(14) . .
O8B K2 O12B 120.42(6) . .
O8B K2 C25C 78.0(3) . .
O8B K2 C29C 163.49(14) . .
O9C K2 O5C 82.0(3) . .
O9C K2 C25C 24.6(4) . .
O9C K2 C29C 136.1(2) . .
O10B K2 O5C 85.8(2) . .
O10B K2 O7B 154.00(7) . .
O10B K2 O9B 62.48(8) . .
O10B K2 O9C 57.31(18) . .
O10B K2 O11B 65.85(9) . .
O10B K2 O11C 56.93(12) . .
O10B K2 O12B 114.11(7) . .
O10B K2 C25C 45.5(3) . .
O10B K2 C29C 79.26(14) . .
O11B K2 O9B 125.49(11) . .
O11C K2 O5C 79.1(3) . .
O11C K2 O9C 112.3(2) . .
O11C K2 C25C 92.4(3) . .
O11C K2 C29C 24.31(17) . .
O12B K2 O5C 64.6(2) . .
O12B K2 O7B 57.63(5) . .
O12B K2 O9B 129.66(9) . .
O12B K2 O9C 146.4(2) . .
O12B K2 O11B 60.86(8) . .
O12B K2 O11C 60.29(11) . .
O12B K2 C25C 124.2(3) . .
O12B K2 C29C 45.89(14) . .
C25C K2 O5C 62.9(4) . .
C25C K2 C29C 116.6(3) . .
C1A O1A K2 144.8(2) . 4_566
C8B O2B K1 169.83(18) . 4_665
N5B O4B K1 135.24(19) . .
N6C O5C K2 120.3(8) . .
C19A O7A K1 122.42(15) . .
C19A O7A C21A 116.76(19) . .
C21A O7A K1 114.42(13) . .
C19B O7B K2 123.13(14) . .
C19B O7B C21B 116.78(19) . .
C21B O7B K2 118.52(14) . .
C22A O8A K1 106.24(13) . .
C22A O8A C23A 110.70(19) . .
C23A O8A K1 102.21(14) . .
C22B O8B K2 107.58(15) . .
C23B O8B K2 114.06(17) . .
C23B O8B C22B 115.9(2) . .
C24A O9A K1 119.67(16) . .
C25A O9A K1 124.31(18) . .
C25A O9A C24A 116.0(2) . .
C24B O9B K2 116.1(2) . .
C24B O9B C25B 109.9(3) . .
C25B O9B K2 112.3(3) . .
C24B O9C K2 105.5(5) . .
C25C O9C K2 89.9(9) . .
C25C O9C C24B 108.9(10) . .
C26A O10A K1 110.01(17) . .
C26A O10A C27A 113.6(2) . .
C27A O10A K1 113.42(19) . .
C26B O10B K2 114.14(17) . .
C26B O10B C27B 113.6(3) . .
C27B O10B K2 117.9(2) . .
C28A O11A K1 110.17(17) . .
C28A O11A C29A 113.7(2) . .
C29A O11A K1 102.26(19) . .
C28B O11B K2 105.9(2) . .
C29B O11B K2 100.9(2) . .
C29B O11B C28B 107.6(4) . .
C28B O11C K2 103.2(3) . .
C29C O11C K2 100.7(4) . .
C29C O11C C28B 101.5(5) . .
C18A O12A K1 122.53(16) . .
C18A O12A C30A 116.2(2) . .
C30A O12A K1 118.82(17) . .
C18B O12B K2 124.45(15) . .
C18B O12B C30B 117.2(2) . .
C30B O12B K2 117.19(15) . .
C1A N1A C15A 124.3(2) . .
C1B N1B C15B 125.3(2) . .
C1A N2A C2A 128.2(2) . .
C1B N2B C2B 127.1(2) . .
C8A N3A C16A 125.5(2) . .
C8B N3B C16B 123.4(2) . .
C8A N4A C9A 128.2(2) . .
C8B N4B C9B 128.7(2) . .
O3A N5A C5A 118.4(3) . .
O4A N5A O3A 123.7(3) . .
O4A N5A C5A 117.8(3) . .
O3B N5B C5B 118.8(2) . .
O4B N5B O3B 123.2(2) . .
O4B N5B C5B 118.0(2) . .
O5A N6A O6A 125.3(10) . .
O5A N6A C12A 113.6(8) . .
O6A N6A C12A 121.0(8) . .
O5B N6B O6B 123.0(3) . .
O5B N6B C12B 118.7(3) . .
O6B N6B C12B 118.3(3) . .
O5C N6C O6C 122.1(10) . .
O5C N6C C12A 124.9(8) . .
O6C N6C C12A 113.0(8) . .
O1A C1A N1A 123.4(2) . .
O1A C1A N2A 123.9(2) . .
N1A C1A N2A 112.7(2) . .
O1B C1B N1B 124.8(2) . .
O1B C1B N2B 123.2(2) . .
N1B C1B N2B 112.1(2) . .
N2A C2A C3A 124.4(3) . .
N2A C2A C7A 116.3(3) . .
C3A C2A C7A 119.3(3) . .
N2B C2B C3B 124.1(2) . .
N2B C2B C7B 116.6(2) . .
C3B C2B C7B 119.2(2) . .
C4A C3A C2A 120.1(3) . .
C4B C3B C2B 119.8(2) . .
C3A C4A C5A 119.1(3) . .
C5B C4B C3B 119.8(3) . .
C4A C5A N5A 118.5(3) . .
C6A C5A N5A 119.8(3) . .
C6A C5A C4A 121.7(3) . .
C4B C5B N5B 118.8(2) . .
C4B C5B C6B 121.5(2) . .
C6B C5B N5B 119.6(2) . .
C5A C6A C7A 119.2(3) . .
C7B C6B C5B 118.9(2) . .
C6A C7A C2A 120.6(3) . .
C6B C7B C2B 120.7(2) . .
O2A C8A N3A 124.7(2) . .
O2A C8A N4A 124.4(2) . .
N3A C8A N4A 110.9(2) . .
O2B C8B N3B 123.3(2) . .
O2B C8B N4B 124.0(2) . .
N3B C8B N4B 112.7(2) . .
N4A C9A C10A 123.7(2) . .
N4A C9A C14A 116.3(2) . .
C10A C9A C14A 119.9(2) . .
N4B C9B C10B 124.8(2) . .
N4B C9B C14B 116.1(2) . .
C14B C9B C10B 119.0(2) . .
C11A C10A C9A 119.5(2) . .
C11B C10B C9B 119.4(2) . .
C12A C11A C10A 119.0(3) . .
C12B C11B C10B 120.0(2) . .
C11A C12A N6A 124.7(4) . .
C11A C12A N6C 112.1(4) . .
C13A C12A N6A 112.6(4) . .
C13A C12A N6C 124.7(4) . .
C13A C12A C11A 122.5(3) . .
C11B C12B N6B 120.2(2) . .
C13B C12B N6B 118.7(2) . .
C13B C12B C11B 121.1(2) . .
C14A C13A C12A 118.5(3) . .
C14B C13B C12B 119.5(2) . .
C13A C14A C9A 120.5(3) . .
C13B C14B C9B 120.9(2) . .
C16A C15A N1A 119.3(2) . .
C16A C15A C20A 120.0(2) . .
C20A C15A N1A 120.6(2) . .
C16B C15B N1B 119.0(2) . .
C16B C15B C20B 119.4(2) . .
C20B C15B N1B 121.6(2) . .
C15A C16A N3A 119.3(2) . .
C15A C16A C17A 119.6(2) . .
C17A C16A N3A 121.1(2) . .
C15B C16B N3B 120.4(2) . .
C15B C16B C17B 120.3(2) . .
C17B C16B N3B 119.3(2) . .
C18A C17A C16A 120.2(3) . .
C18B C17B C16B 120.2(2) . .
O12A C18A C17A 123.7(2) . .
O12A C18A C19A 115.7(2) . .
C17A C18A C19A 120.6(2) . .
O12B C18B C17B 124.6(2) . .
O12B C18B C19B 116.2(2) . .
C17B C18B C19B 119.2(2) . .
O7A C19A C18A 116.0(2) . .
O7A C19A C20A 125.0(2) . .
C20A C19A C18A 119.1(2) . .
O7B C19B C18B 116.0(2) . .
C20B C19B O7B 123.8(2) . .
C20B C19B C18B 120.2(2) . .
C19A C20A C15A 120.5(2) . .
C19B C20B C15B 120.3(2) . .
O7A C21A C22A 108.3(2) . .
O7B C21B C22B 107.0(2) . .
O8A C22A K1 50.37(11) . .
O8A C22A C21A 110.1(2) . .
C21A C22A K1 85.97(14) . .
O8B C22B K2 48.91(11) . .
O8B C22B C21B 114.5(2) . .
C21B C22B K2 86.78(15) . .
O8A C23A K1 53.30(11) . .
O8A C23A C24A 108.9(2) . .
C24A C23A K1 86.16(15) . .
O8B C23B K2 44.36(13) . .
O8B C23B C24B 107.3(2) . .
C24B C23B K2 83.97(17) . .
O9A C24A C23A 108.6(2) . .
O9B C24B C23B 104.1(3) . .
O9C C24B C23B 123.4(4) . .
O9A C25A C26A 111.1(3) . .
O9B C25B C26B 108.5(4) . .
O9C C25C K2 65.6(7) . .
O9C C25C C26B 113.9(11) . .
C26B C25C K2 87.7(6) . .
O10A C26A C25A 109.8(3) . .
O10B C26B K2 44.30(13) . .
O10B C26B C25B 110.5(3) . .
O10B C26B C25C 110.4(6) . .
C25B C26B K2 80.6(2) . .
C25C C26B K2 67.8(6) . .
O10A C27A C28A 109.3(3) . .
O10B C27B C28B 109.3(3) . .
O11A C28A C27A 108.9(3) . .
O11B C28B K2 50.25(17) . .
O11B C28B C27B 121.6(3) . .
O11C C28B K2 51.3(2) . .
C27B C28B K2 83.07(19) . .
C27B C28B O11C 91.5(3) . .
O11A C29A K1 53.37(13) . .
O11A C29A C30A 108.3(3) . .
C30A C29A K1 89.22(18) . .
O11B C29B K2 54.1(2) . .
O11B C29B C30B 104.4(3) . .
C30B C29B K2 87.0(2) . .
O11C C29C K2 55.0(3) . .
O11C C29C C30B 99.6(5) . .
C30B C29C K2 86.7(3) . .
O12A C30A C29A 107.0(2) . .
O12B C30B C29B 107.7(3) . .
O12B C30B C29C 104.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O2B 2.6502(18) 4_566
K1 O4B 2.757(2) .
K1 O7A 2.8114(18) .
K1 O8A 2.7539(18) .
K1 O9A 2.664(2) .
K1 O10A 2.830(2) .
K1 O11A 2.793(2) .
K1 O12A 2.792(2) .
K1 C22A 3.433(3) .
K1 C23A 3.357(3) .
K1 C29A 3.401(3) .
K2 O1A 2.636(2) 4_665
K2 O5C 3.283(9) .
K2 O7B 2.7238(18) .
K2 O8B 2.684(2) .
K2 O9B 2.796(3) .
K2 O9C 2.974(9) .
K2 O10B 2.698(2) .
K2 O11B 2.759(3) .
K2 O11C 2.766(5) .
K2 O12B 2.7118(19) .
K2 C25C 3.266(15) .
K2 C29C 3.320(8) .
O1A K2 2.636(2) 4_566
O1A C1A 1.225(3) .
O1B C1B 1.221(3) .
O2A C8A 1.214(3) .
O2B K1 2.6503(18) 4_665
O2B C8B 1.225(3) .
O3A N5A 1.231(4) .
O3B N5B 1.227(3) .
O4A N5A 1.229(4) .
O4B N5B 1.221(3) .
O5A N6A 1.204(15) .
O5B N6B 1.224(3) .
O5C N6C 1.212(15) .
O6A N6A 1.215(16) .
O6B N6B 1.224(4) .
O6C N6C 1.266(16) .
O7A C19A 1.374(3) .
O7A C21A 1.438(3) .
O7B C19B 1.380(3) .
O7B C21B 1.438(3) .
O8A C22A 1.420(3) .
O8A C23A 1.424(3) .
O8B C22B 1.420(3) .
O8B C23B 1.412(4) .
O9A C24A 1.417(3) .
O9A C25A 1.396(4) .
O9B C24B 1.436(4) .
O9B C25B 1.438(5) .
O9C C24B 1.486(9) .
O9C C25C 1.358(18) .
O10A C26A 1.410(4) .
O10A C27A 1.411(4) .
O10B C26B 1.419(4) .
O10B C27B 1.426(4) .
O11A C28A 1.426(4) .
O11A C29A 1.436(5) .
O11B C28B 1.454(5) .
O11B C29B 1.435(5) .
O11C C28B 1.527(6) .
O11C C29C 1.391(9) .
O12A C18A 1.380(3) .
O12A C30A 1.430(4) .
O12B C18B 1.372(3) .
O12B C30B 1.444(3) .
N1A C1A 1.361(3) .
N1A C15A 1.416(3) .
N1B C1B 1.363(3) .
N1B C15B 1.416(3) .
N2A C1A 1.375(3) .
N2A C2A 1.389(3) .
N2B C1B 1.387(3) .
N2B C2B 1.388(3) .
N3A C8A 1.373(3) .
N3A C16A 1.416(3) .
N3B C8B 1.364(3) .
N3B C16B 1.427(3) .
N4A C8A 1.386(3) .
N4A C9A 1.391(3) .
N4B C8B 1.374(3) .
N4B C9B 1.387(3) .
N5A C5A 1.465(4) .
N5B C5B 1.458(3) .
N6A C12A 1.444(8) .
N6B C12B 1.459(3) .
N6C C12A 1.526(8) .
C2A C3A 1.399(4) .
C2A C7A 1.400(4) .
C2B C3B 1.399(4) .
C2B C7B 1.407(4) .
C3A C4A 1.387(4) .
C3B C4B 1.382(4) .
C4A C5A 1.390(5) .
C4B C5B 1.381(4) .
C5A C6A 1.376(5) .
C5B C6B 1.386(4) .
C6A C7A 1.379(4) .
C6B C7B 1.376(4) .
C9A C10A 1.393(4) .
C9A C14A 1.404(4) .
C9B C10B 1.406(4) .
C9B C14B 1.400(4) .
C10A C11A 1.389(4) .
C10B C11B 1.383(4) .
C11A C12A 1.382(4) .
C11B C12B 1.383(4) .
C12A C13A 1.379(5) .
C12B C13B 1.376(4) .
C13A C14A 1.374(4) .
C13B C14B 1.369(4) .
C15A C16A 1.381(4) .
C15A C20A 1.403(3) .
C15B C16B 1.387(4) .
C15B C20B 1.398(3) .
C16A C17A 1.393(4) .
C16B C17B 1.395(4) .
C17A C18A 1.380(4) .
C17B C18B 1.385(3) .
C18A C19A 1.397(4) .
C18B C19B 1.407(4) .
C19A C20A 1.377(4) .
C19B C20B 1.378(3) .
C21A C22A 1.501(3) .
C21B C22B 1.510(4) .
C23A C24A 1.498(4) .
C23B C24B 1.497(4) .
C25A C26A 1.464(5) .
C25B C26B 1.497(6) .
C25C C26B 1.462(16) .
C27A C28A 1.486(5) .
C27B C28B 1.493(5) .
C29A C30A 1.505(4) .
C29B C30B 1.547(5) .
C29C C30B 1.618(8) .
O14 C32 1.390(4) .
O13 C31 1.433(5) .
O15 C33 1.414(5) .
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
K1 O2B C8B N3B 29.3(12) 4_665
K1 O2B C8B N4B -152.0(9) 4_665
K1 O4B N5B O3B 72.0(4) .
K1 O4B N5B C5B -107.0(3) .
K1 O7A C19A C18A -20.9(3) .
K1 O7A C19A C20A 159.55(19) .
K1 O7A C21A C22A 31.4(2) .
K1 O8A C22A C21A 66.4(2) .
K1 O8A C23A C24A -69.9(2) .
K1 O9A C24A C23A -11.9(3) .
K1 O9A C25A C26A -18.1(4) .
K1 O10A C26A C25A -56.9(3) .
K1 O10A C27A C28A 43.4(3) .
K1 O11A C28A C27A 58.0(3) .
K1 O11A C29A C30A -74.7(3) .
K1 O12A C18A C17A -154.8(2) .
K1 O12A C18A C19A 25.5(4) .
K1 O12A C30A C29A -13.9(4) .
K1 C23A C24A O9A 8.16(19) .
K1 C29A C30A O12A 10.0(3) .
K2 O1A C1A N1A 48.2(5) 4_566
K2 O1A C1A N2A -131.8(3) 4_566
K2 O5C N6C O6C -53.8(12) .
K2 O5C N6C C12A 128.1(6) .
K2 O7B C19B C18B 17.8(3) .
K2 O7B C19B C20B -163.25(18) .
K2 O7B C21B C22B -22.1(3) .
K2 O8B C22B C21B -61.4(2) .
K2 O8B C23B C24B -61.6(3) .
K2 O9B C24B O9C 85.9(7) .
K2 O9B C24B C23B -43.1(3) .
K2 O9B C25B C26B 45.8(5) .
K2 O9C C24B O9B -60.9(5) .
K2 O9C C24B C23B 3.6(7) .
K2 O9C C25C C26B -75.6(12) .
K2 O10B C26B C25B 50.6(4) .
K2 O10B C26B C25C 16.5(8) .
K2 O10B C27B C28B -29.1(3) .
K2 O11B C28B O11C -77.1(4) .
K2 O11B C28B C27B -45.9(4) .
K2 O11B C29B C30B -75.3(3) .
K2 O11C C28B O11B 73.9(4) .
K2 O11C C28B C27B -79.9(3) .
K2 O11C C29C C30B 79.0(4) .
K2 O12B C18B C17B 172.41(19) .
K2 O12B C18B C19B -7.4(3) .
K2 O12B C30B C29B -18.1(4) .
K2 O12B C30B C29C 27.3(4) .
K2 C23B C24B O9B 29.5(2) .
K2 C23B C24B O9C -2.9(6) .
K2 C25C C26B O10B -12.4(6) .
K2 C25C C26B C25B -108.7(11) .
K2 C29B C30B O12B 13.0(3) .
K2 C29B C30B C29C -79.1(4) .
K2 C29C C30B O12B -19.5(3) .
K2 C29C C30B C29B 81.5(4) .
O3A N5A C5A C4A 9.3(4) .
O3A N5A C5A C6A -171.7(3) .
O3B N5B C5B C4B -17.6(4) .
O3B N5B C5B C6B 162.5(3) .
O4A N5A C5A C4A -171.6(3) .
O4A N5A C5A C6A 7.4(5) .
O4B N5B C5B C4B 161.5(3) .
O4B N5B C5B C6B -18.4(4) .
O5A N6A C12A N6C -43.7(15) .
O5A N6A C12A C11A 8.0(9) .
O5A N6A C12A C13A -177.4(7) .
O5B N6B C12B C11B -168.7(3) .
O5B N6B C12B C13B 12.1(4) .
O5C N6C C12A N6A 139(2) .
O5C N6C C12A C11A 3.0(9) .
O5C N6C C12A C13A -167.0(7) .
O6A N6A C12A N6C 134(2) .
O6A N6A C12A C11A -174.1(7) .
O6A N6A C12A C13A 0.4(9) .
O6B N6B C12B C11B 12.4(4) .
O6B N6B C12B C13B -166.8(3) .
O6C N6C C12A N6A -39.4(15) .
O6C N6C C12A C11A -175.3(7) .
O6C N6C C12A C13A 14.7(9) .
O7A C19A C20A C15A -179.5(2) .
O7A C21A C22A K1 -22.91(17) .
O7A C21A C22A O8A -67.9(3) .
O7B C19B C20B C15B -176.5(2) .
O7B C21B C22B K2 15.38(18) .
O7B C21B C22B O8B 56.9(3) .
O8A C23A C24A O9A 57.1(3) .
O8B C23B C24B O9B 67.7(3) .
O8B C23B C24B O9C 35.3(6) .
O9A C25A C26A O10A 50.4(4) .
O9B C25B C26B K2 -32.3(3) .
O9B C25B C26B O10B -65.4(5) .
O9B C25B C26B C25C 30.5(10) .
O9C C25C C26B K2 61.9(11) .
O9C C25C C26B O10B 49.5(15) .
O9C C25C C26B C25B -46.8(10) .
O10A C27A C28A O11A -70.0(3) .
O10B C27B C28B K2 19.8(2) .
O10B C27B C28B O11B 53.6(4) .
O10B C27B C28B O11C 70.5(3) .
O11A C29A C30A O12A 60.7(4) .
O11B C29B C30B O12B 64.7(4) .
O11B C29B C30B C29C -27.4(4) .
O11C C29C C30B O12B -73.1(5) .
O11C C29C C30B C29B 27.9(4) .
O12A C18A C19A O7A -2.7(4) .
O12A C18A C19A C20A 176.9(3) .
O12B C18B C19B O7B -6.6(3) .
O12B C18B C19B C20B 174.4(2) .
N1A C15A C16A N3A 4.2(4) .
N1A C15A C16A C17A -179.2(3) .
N1A C15A C20A C19A 178.6(2) .
N1B C15B C16B N3B -0.4(3) .
N1B C15B C16B C17B 178.2(2) .
N1B C15B C20B C19B -179.8(2) .
N2A C2A C3A C4A -179.8(3) .
N2A C2A C7A C6A 179.5(3) .
N2B C2B C3B C4B 178.7(2) .
N2B C2B C7B C6B -176.6(2) .
N3A C16A C17A C18A 176.6(3) .
N3B C16B C17B C18B 179.3(2) .
N4A C9A C10A C11A 174.7(2) .
N4A C9A C14A C13A -175.9(2) .
N4B C9B C10B C11B 178.2(3) .
N4B C9B C14B C13B -179.1(3) .
N5A C5A C6A C7A 179.2(3) .
N5B C5B C6B C7B 179.5(2) .
N6A C12A C13A C14A -174.6(3) .
N6B C12B C13B C14B 177.4(3) .
N6C C12A C13A C14A 169.1(4) .
C1A N1A C15A C16A -136.0(3) .
C1A N1A C15A C20A 46.7(4) .
C1A N2A C2A C3A -0.2(4) .
C1A N2A C2A C7A -178.8(3) .
C1B N1B C15B C16B -153.0(2) .
C1B N1B C15B C20B 28.9(4) .
C1B N2B C2B C3B -6.1(4) .
C1B N2B C2B C7B 173.6(2) .
C2A N2A C1A O1A 1.7(5) .
C2A N2A C1A N1A -178.3(2) .
C2A C3A C4A C5A 0.1(4) .
C2B N2B C1B O1B 10.9(4) .
C2B N2B C1B N1B -169.6(2) .
C2B C3B C4B C5B -1.7(4) .
C3A C2A C7A C6A 0.9(4) .
C3A C4A C5A N5A -179.5(3) .
C3A C4A C5A C6A 1.5(5) .
C3B C2B C7B C6B 3.2(4) .
C3B C4B C5B N5B -177.4(2) .
C3B C4B C5B C6B 2.5(4) .
C4A C5A C6A C7A -1.8(5) .
C4B C5B C6B C7B -0.4(4) .
C5A C6A C7A C2A 0.6(5) .
C5B C6B C7B C2B -2.5(4) .
C7A C2A C3A C4A -1.2(4) .
C7B C2B C3B C4B -1.0(4) .
C8A N3A C16A C15A -150.4(3) .
C8A N3A C16A C17A 33.1(4) .
C8A N4A C9A C10A 8.2(4) .
C8A N4A C9A C14A -174.9(2) .
C8B N3B C16B C15B -122.7(3) .
C8B N3B C16B C17B 58.7(3) .
C8B N4B C9B C10B 5.9(4) .
C8B N4B C9B C14B -174.6(2) .
C9A N4A C8A O2A 12.0(4) .
C9A N4A C8A N3A -169.1(2) .
C9A C10A C11A C12A 2.0(4) .
C9B N4B C8B O2B 14.0(4) .
C9B N4B C8B N3B -167.2(2) .
C9B C10B C11B C12B 0.6(4) .
C10A C9A C14A C13A 1.2(4) .
C10A C11A C12A N6A 173.0(4) .
C10A C11A C12A N6C -171.2(3) .
C10A C11A C12A C13A -1.0(4) .
C10B C9B C14B C13B 0.5(4) .
C10B C11B C12B N6B -178.2(3) .
C10B C11B C12B C13B 1.0(4) .
C11A C12A C13A C14A 0.1(4) .
C11B C12B C13B C14B -1.9(4) .
C12A C13A C14A C9A -0.2(4) .
C12B C13B C14B C9B 1.1(4) .
C14A C9A C10A C11A -2.1(4) .
C14B C9B C10B C11B -1.3(4) .
C15A N1A C1A O1A 4.3(4) .
C15A N1A C1A N2A -175.7(2) .
C15A C16A C17A C18A 0.1(5) .
C15B N1B C1B O1B 1.1(4) .
C15B N1B C1B N2B -178.4(2) .
C15B C16B C17B C18B 0.7(4) .
C16A N3A C8A O2A 9.0(4) .
C16A N3A C8A N4A -169.9(2) .
C16A C15A C20A C19A 1.4(4) .
C16A C17A C18A O12A -177.3(3) .
C16A C17A C18A C19A 2.3(5) .
C16B N3B C8B O2B 1.1(4) .
C16B N3B C8B N4B -177.7(2) .
C16B C15B C20B C19B 2.1(4) .
C16B C17B C18B O12B -176.0(2) .
C16B C17B C18B C19B 3.8(4) .
C17A C18A C19A O7A 177.6(3) .
C17A C18A C19A C20A -2.8(4) .
C17B C18B C19B O7B 173.6(2) .
C17B C18B C19B C20B -5.4(4) .
C18A O12A C30A C29A -176.6(3) .
C18A C19A C20A C15A 0.9(4) .
C18B O12B C30B C29B 150.2(3) .
C18B O12B C30B C29C -164.4(3) .
C18B C19B C20B C15B 2.5(4) .
C19A O7A C21A C22A -175.9(2) .
C19B O7B C21B C22B 171.7(2) .
C20A C15A C16A N3A -178.5(2) .
C20A C15A C16A C17A -1.9(4) .
C20B C15B C16B N3B 177.8(2) .
C20B C15B C16B C17B -3.7(4) .
C21A O7A C19A C18A -171.2(2) .
C21A O7A C19A C20A 9.2(4) .
C21B O7B C19B C18B -176.7(2) .
C21B O7B C19B C20B 2.2(3) .
C22A O8A C23A K1 -112.81(18) .
C22A O8A C23A C24A 177.3(2) .
C22B O8B C23B K2 -125.8(2) .
C22B O8B C23B C24B 172.6(2) .
C23A O8A C22A K1 110.22(19) .
C23A O8A C22A C21A 176.6(2) .
C23B O8B C22B K2 129.0(2) .
C23B O8B C22B C21B 67.6(3) .
C24A O9A C25A C26A 162.1(3) .
C24B O9B C25B C26B 176.7(3) .
C24B O9C C25C K2 -106.4(8) .
C24B O9C C25C C26B 178.0(9) .
C25A O9A C24A C23A 168.0(3) .
C25B O9B C24B O9C -42.9(7) .
C25B O9B C24B C23B -171.9(3) .
C25C O9C C24B O9B 34.4(9) .
C25C O9C C24B C23B 98.9(11) .
C26A O10A C27A C28A 170.0(2) .
C26B O10B C27B C28B -166.5(3) .
C27A O10A C26A C25A 174.7(3) .
C27B O10B C26B K2 139.0(3) .
C27B O10B C26B C25B -170.4(3) .
C27B O10B C26B C25C 155.6(8) .
C28A O11A C29A K1 -118.7(2) .
C28A O11A C29A C30A 166.6(3) .
C28B O11B C29B K2 -110.7(3) .
C28B O11B C29B C30B 174.0(3) .
C28B O11C C29C K2 106.0(4) .
C28B O11C C29C C30B -174.9(4) .
C29A O11A C28A C27A 172.0(3) .
C29B O11B C28B K2 107.2(4) .
C29B O11B C28B O11C 30.1(4) .
C29B O11B C28B C27B 61.4(4) .
C29C O11C C28B K2 -104.1(5) .
C29C O11C C28B O11B -30.2(4) .
C29C O11C C28B C27B 176.1(5) .
C30A O12A C18A C17A 7.2(5) .
C30A O12A C18A C19A -172.5(3) .
C30B O12B C18B C17B 5.1(4) .
C30B O12B C18B C19B -174.7(3) .
