#------------------------------------------------------------------------------
#$Date: 2017-07-15 05:23:29 +0300 (Sat, 15 Jul 2017) $
#$Revision: 198736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/86/7228687.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_7228687
loop_
_publ_author_name
'Ramadhar, Timothy R.'
'Zheng, Shao-Liang'
'Chen, Yu-Sheng'
'Clardy, Jon'
_publ_section_title
;
 The Crystalline Sponge Method: A Solvent-Based Strategy to Facilitate
 Noncovalent Ordered Trapping of Solid and Liquid Organic Compounds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00885F
_journal_year                    2017
_chemical_formula_moiety         'C36 H24 I6 N12 Zn3, 2.04(C14 H12)'
_chemical_formula_sum            'C64.56 H48.48 I6 N12 Zn3'
_chemical_formula_weight         1949.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.5655(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.9049(14)
_cell_length_b                   14.9409(6)
_cell_length_c                   34.5319(14)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.206
_cell_measurement_theta_min      2.258
_cell_volume                     17169.1(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL XT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus 1M CdTe Pixel Array Detector'
_diffrn_detector_type            'Pilatus 1M CdTe Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device
'Huber three-circle goniometer with free kappa'
_diffrn_measurement_device_type
'Huber three-circle goniometer with free kappa'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            176286
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.380
_diffrn_reflns_theta_min         0.980
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_correction_T_min  0.8844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0716 before and 0.0555 after correction. The Ratio of minimum to maximum transmission is 0.9295. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       prism
_exptl_crystal_F_000             7423
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         15424
_refine_ls_number_restraints     573
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1106P)²+110.0348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13344
_reflns_number_total             15424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00885f2.cif
_cod_data_source_block           tim73-transstilbene-mtbe_a
_cod_original_cell_volume        17169.0(12)
_cod_database_code               7228687
_shelx_shelxl_version_number     2014/7
_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   0.966
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Zn1-N7 \\sim Zn1A-N7
 with sigma of 0.02
 Zn3-N9 \\sim Zn3A-N9
 with sigma of 0.02
 C51-C56 \\sim C55-C56
 with sigma of 0.02
 C51-C52 \\sim C55-C54
 with sigma of 0.02
 C52-C53 \\sim C54-C53
 with sigma of 0.02
 C59-C60 \\sim C59-C64
 with sigma of 0.02
 C60-C61 \\sim C64-C63
 with sigma of 0.02
 C61-C62 \\sim C63-C62
 with sigma of 0.02
 C57-C56 \\sim C58-C59
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C70 \\sim C65 \\sim C66: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C71 \\sim C72: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C74 \\sim C75 \\sim C76: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(Zn1) = Uanis(Zn1A)
Uanis(I1) = Uanis(I1A)
Uanis(I2) = Uanis(I2A)
Uanis(Zn3) = Uanis(Zn3A)
Uanis(I5) = Uanis(I5A)
Uanis(I6) = Uanis(I6A)
Uanis(C44) = Uanis(C43A)
Uanis(C45) = Uanis(C42A)
Uanis(C46) = Uanis(C41A)
Uanis(C47) = Uanis(C40A)
Uanis(C48) = Uanis(C39A)
Uanis(C49) = Uanis(C38A)
Uanis(C50) = Uanis(C37A)
Uanis(C37) = Uanis(C50)
Uanis(C38) = Uanis(C49)
Uanis(C39) = Uanis(C48)
Uanis(C40) = Uanis(C47)
Uanis(C41) = Uanis(C46)
Uanis(C42) = Uanis(C45)
Uanis(C43) = Uanis(C44)
Uanis(C37A) = Uanis(C50A)
Uanis(C38A) = Uanis(C49A)
Uanis(C39A) = Uanis(C48A)
Uanis(C40A) = Uanis(C47A)
Uanis(C41A) = Uanis(C46A)
Uanis(C42A) = Uanis(C45A)
Uanis(C43A) = Uanis(C44A)
Uanis(C65) = Uanis(C65A)
Uanis(C66) = Uanis(C66A)
Uanis(C67) = Uanis(C67A)
Uanis(C68) = Uanis(C68A)
Uanis(C69) = Uanis(C69A)
Uanis(C70) = Uanis(C70A)
Uanis(C65A) = Uanis(C78A)
Uanis(C66A) = Uanis(C77A)
Uanis(C67A) = Uanis(C76A)
Uanis(C68A) = Uanis(C75A)
Uanis(C69A) = Uanis(C74A)
Uanis(C70A) = Uanis(C73A)
Uanis(C71A) = Uanis(C72A)
4. Rigid body (RIGU) restrains
 C42, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50} sigma
for 1-2: 0.01, 1-3: 0.02
{C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A, C45A, C46A, C47A, C48A, C49A,
C50A} sigma for 1-2: 0.01, 1-3: 0.02
{C65, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78} sigma
for 1-2: 0.01, 1-3: 0.02
{C65A, C66A, C67A, C68A, C69A, C70A, C71A, C72A, C73A, C74A, C75A, C76A, C77A,
C78A} sigma for 1-2: 0.01, 1-3: 0.02
as
{C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64}
6. Others
 Sof(Zn3A)=Sof(I5A)=Sof(I6A)=1-FVAR(1)
 Sof(Zn3)=Sof(I5)=Sof(I6)=FVAR(1)
 Sof(Zn1A)=Sof(I1A)=Sof(I2A)=1-FVAR(2)
 Sof(Zn1)=Sof(I1)=Sof(I2)=FVAR(2)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=
 Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=
 Sof(C50)=Sof(H50)=FVAR(3)
 Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=
 Sof(C55)=Sof(H55)=Sof(C56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=
 Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=
 Sof(C64)=Sof(H64)=FVAR(4)
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=
 Sof(H44A)=Sof(C45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=FVAR(5)
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=
 Sof(C69)=Sof(H69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=Sof(C73)=
 Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=Sof(C76)=Sof(H76)=Sof(C77)=Sof(H77)=
 Sof(C78)=Sof(H78)=FVAR(6)
 Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=
 Sof(H68A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=
 Sof(H72A)=Sof(C73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=
 Sof(H76A)=Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=FVAR(7)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C37A(H37A), C38A(H38A), C39A(H39A),
 C40A(H40A), C41A(H41A), C43A(H43A), C44A(H44A), C46A(H46A), C47A(H47A),
 C48A(H48A), C49A(H49A), C50A(H50A), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C71(H71), C72(H72),
 C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C65A(H65A), C66A(H66A),
 C67A(H67A), C68A(H68A), C69A(H69A), C71A(H71A), C72A(H72A), C74A(H74A),
 C75A(H75A), C76A(H76A), C77A(H77A), C78A(H78A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66754(17) 0.3601(2) 0.26672(14) 0.0485(5) Uani 0.832(8) 1 d D . P A 1
I1 I 0.61741(8) 0.32887(12) 0.19665(4) 0.0701(4) Uani 0.832(8) 1 d . . P A 1
I2 I 0.73229(8) 0.26134(10) 0.28833(5) 0.0599(3) Uani 0.832(8) 1 d . . P A 1
Zn1A Zn 0.6676(9) 0.3465(14) 0.2666(7) 0.0485(5) Uani 0.168(8) 1 d D . P A 2
I1A I 0.6061(3) 0.3455(5) 0.2016(2) 0.0701(4) Uani 0.168(8) 1 d . . P A 2
I2A I 0.7217(3) 0.2566(6) 0.2863(3) 0.0599(3) Uani 0.168(8) 1 d . . P A 2
Zn2 Zn 0.38615(2) 0.57583(4) 0.43810(2) 0.04689(17) Uani 1 1 d . . . . .
I3 I 0.39943(2) 0.72915(3) 0.41170(2) 0.06568(16) Uani 1 1 d . . . . .
I4 I 0.36822(2) 0.55250(3) 0.50363(2) 0.06271(15) Uani 1 1 d . . . . .
Zn3 Zn 0.6093(2) -0.1125(4) 0.57714(17) 0.0539(3) Uani 0.1608(17) 1 d D . P B 1
I5 I 0.5445(2) -0.1616(4) 0.58793(18) 0.1187(5) Uani 0.1608(17) 1 d . . P B 1
I6 I 0.6603(2) -0.2116(3) 0.55811(14) 0.0896(3) Uani 0.1608(17) 1 d . . P B 1
Zn3A Zn 0.62763(4) -0.11460(6) 0.57292(3) 0.0539(3) Uani 0.8392(17) 1 d D . P B
2
I5A I 0.56414(4) -0.19569(8) 0.57433(3) 0.1187(5) Uani 0.8392(17) 1 d . . P B 2
I6A I 0.68834(4) -0.19201(5) 0.56084(2) 0.0896(3) Uani 0.8392(17) 1 d . . P B 2
N1 N 0.64593(17) 1.0500(3) 0.12919(15) 0.0526(12) Uani 1 1 d . . . . .
N2 N 0.67966(14) 0.4948(3) 0.27038(14) 0.0433(10) Uani 1 1 d . . . . .
N3 N 0.84047(14) 1.0172(3) 0.39236(14) 0.0450(10) Uani 1 1 d . . . . .
N4 N 0.68329(14) 0.8226(3) 0.24176(14) 0.0432(10) Uani 1 1 d . . . . .
N5 N 0.73460(14) 0.8087(3) 0.30583(13) 0.0410(9) Uani 1 1 d . . . . .
N6 N 0.72536(15) 0.9467(3) 0.26930(14) 0.0445(10) Uani 1 1 d . . . . .
N7 N 0.64267(16) 0.3465(3) 0.31377(17) 0.0547(12) Uani 1 1 d D . . . .
N8 N 0.43479(14) 0.4969(3) 0.43767(15) 0.0470(11) Uani 1 1 d . . . . .
N9 N 0.61001(18) -0.0052(3) 0.53411(15) 0.0564(13) Uani 1 1 d D . . . .
N10 N 0.55201(14) 0.3560(3) 0.40330(15) 0.0479(11) Uani 1 1 d . . . . .
N11 N 0.54570(13) 0.2709(3) 0.45968(14) 0.0425(10) Uani 1 1 d . . . . .
N12 N 0.59860(15) 0.2384(3) 0.43119(14) 0.0472(11) Uani 1 1 d . . . . .
C1 C 0.6359(2) 0.9644(4) 0.13312(18) 0.0557(15) Uani 1 1 d . . . . .
H1 H 0.6181 0.9351 0.1103 0.067 Uiso 1 1 calc R . . . .
C2 C 0.6504(2) 0.9172(4) 0.16920(18) 0.0523(14) Uani 1 1 d . . . . .
H2 H 0.6426 0.8568 0.1709 0.063 Uiso 1 1 calc R . . . .
C3 C 0.67633(18) 0.9587(4) 0.20249(17) 0.0463(13) Uani 1 1 d . . . . .
C4 C 0.6865(2) 1.0486(4) 0.19861(18) 0.0572(16) Uani 1 1 d . . . . .
H4 H 0.7044 1.0794 0.2209 0.069 Uiso 1 1 calc R . . . .
C5 C 0.6702(2) 1.0912(4) 0.16189(19) 0.0596(17) Uani 1 1 d . . . . .
H5 H 0.6764 1.1526 0.1597 0.071 Uiso 1 1 calc R . . . .
C6 C 0.7033(2) 0.5330(4) 0.3038(2) 0.0665(19) Uani 1 1 d . . . . .
H6 H 0.7146 0.4959 0.3267 0.080 Uiso 1 1 calc R . . . .
C7 C 0.7125(2) 0.6238(4) 0.3074(2) 0.0591(16) Uani 1 1 d . . . . .
H7 H 0.7301 0.6476 0.3318 0.071 Uiso 1 1 calc R . . . .
C8 C 0.69520(16) 0.6784(3) 0.27443(16) 0.0391(11) Uani 1 1 d . . . . .
C9 C 0.6703(2) 0.6395(4) 0.2401(2) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.6578 0.6751 0.2169 0.083 Uiso 1 1 calc R . . . .
C10 C 0.6634(2) 0.5478(4) 0.2392(2) 0.0661(19) Uani 1 1 d . . . . .
H10 H 0.6461 0.5221 0.2150 0.079 Uiso 1 1 calc R . . . .
C11 C 0.81530(19) 1.0661(4) 0.3626(2) 0.0557(15) Uani 1 1 d . . . . .
H11 H 0.8198 1.1287 0.3620 0.067 Uiso 1 1 calc R . . . .
C12 C 0.78350(18) 1.0295(4) 0.33323(19) 0.0526(14) Uani 1 1 d . . . . .
H12 H 0.7664 1.0663 0.3128 0.063 Uiso 1 1 calc R . . . .
C13 C 0.77648(16) 0.9372(3) 0.33371(16) 0.0411(11) Uani 1 1 d . . . . .
C14 C 0.80201(19) 0.8870(4) 0.36456(18) 0.0511(14) Uani 1 1 d . . . . .
H14 H 0.7979 0.8244 0.3661 0.061 Uiso 1 1 calc R . . . .
C15 C 0.83353(19) 0.9286(4) 0.39319(18) 0.0519(14) Uani 1 1 d . . . . .
H15 H 0.8509 0.8935 0.4142 0.062 Uiso 1 1 calc R . . . .
C16 C 0.69552(17) 0.9073(3) 0.24041(16) 0.0435(12) Uani 1 1 d . . . . .
C17 C 0.70439(16) 0.7757(3) 0.27412(15) 0.0402(11) Uani 1 1 d . . . . .
C18 C 0.74327(16) 0.8954(3) 0.30139(15) 0.0397(11) Uani 1 1 d . . . . .
C19 C 0.6054(3) 0.3743(8) 0.3092(3) 0.109(4) Uani 1 1 d . . . . .
H19 H 0.5915 0.4035 0.2846 0.131 Uiso 1 1 calc R . . . .
C20 C 0.5857(3) 0.3634(8) 0.3377(3) 0.103(4) Uani 1 1 d . . . . .
H20 H 0.5590 0.3846 0.3326 0.123 Uiso 1 1 calc R . . . .
C21 C 0.60501(19) 0.3216(4) 0.3736(2) 0.0528(14) Uani 1 1 d . . . . .
C22 C 0.6445(2) 0.2967(5) 0.3801(2) 0.0600(16) Uani 1 1 d . . . . .
H22 H 0.6593 0.2704 0.4052 0.072 Uiso 1 1 calc R . . . .
C23 C 0.6623(2) 0.3103(5) 0.3497(2) 0.0639(17) Uani 1 1 d . . . . .
H23 H 0.6895 0.2931 0.3546 0.077 Uiso 1 1 calc R . . . .
C24 C 0.45443(19) 0.4444(4) 0.4689(2) 0.0535(14) Uani 1 1 d . . . . .
H24 H 0.4455 0.4430 0.4923 0.064 Uiso 1 1 calc R . . . .
C25 C 0.48712(19) 0.3922(4) 0.46846(19) 0.0519(14) Uani 1 1 d . . . . .
H25 H 0.5000 0.3550 0.4910 0.062 Uiso 1 1 calc R . . . .
C26 C 0.50085(16) 0.3950(4) 0.43474(18) 0.0460(12) Uani 1 1 d . . . . .
C27 C 0.4807(2) 0.4501(5) 0.4027(2) 0.0685(19) Uani 1 1 d . . . . .
H27 H 0.4894 0.4545 0.3792 0.082 Uiso 1 1 calc R . . . .
C28 C 0.4482(2) 0.4981(5) 0.4053(2) 0.0684(19) Uani 1 1 d . . . . .
H28 H 0.4344 0.5344 0.3828 0.082 Uiso 1 1 calc R . . . .
C29 C 0.6371(2) 0.0346(4) 0.51990(19) 0.0581(16) Uani 1 1 d . . . . .
H29 H 0.6637 0.0117 0.5274 0.070 Uiso 1 1 calc R . . . .
C30 C 0.62790(19) 0.1084(4) 0.49453(18) 0.0527(14) Uani 1 1 d . . . . .
H30 H 0.6476 0.1349 0.4843 0.063 Uiso 1 1 calc R . . . .
C31 C 0.58902(18) 0.1429(4) 0.48436(16) 0.0450(12) Uani 1 1 d . . . . .
C32 C 0.5604(2) 0.1023(4) 0.49930(18) 0.0534(14) Uani 1 1 d . . . . .
H32 H 0.5338 0.1248 0.4930 0.064 Uiso 1 1 calc R . . . .
C33 C 0.5727(2) 0.0272(4) 0.52402(19) 0.0586(16) Uani 1 1 d . . . . .
H33 H 0.5535 -0.0021 0.5341 0.070 Uiso 1 1 calc R . . . .
C34 C 0.58429(17) 0.3050(4) 0.40476(18) 0.0476(13) Uani 1 1 d . . . . .
C35 C 0.53493(16) 0.3378(4) 0.43254(17) 0.0437(12) Uani 1 1 d . . . . .
C36 C 0.57743(17) 0.2226(4) 0.45708(17) 0.0435(12) Uani 1 1 d . . . . .
C37 C 0.280(2) 0.793(3) 0.4403(19) 0.067(6) Uani 0.288(7) 1 d D . P C -1
H37 H 0.2891 0.7336 0.4460 0.080 Uiso 0.288(7) 1 calc R . P C -1
C38 C 0.2902(15) 0.840(3) 0.4088(12) 0.056(5) Uani 0.288(7) 1 d D . P C -1
H38 H 0.3079 0.8151 0.3956 0.067 Uiso 0.288(7) 1 calc R . P C -1
C39 C 0.273(3) 0.922(4) 0.3990(19) 0.063(6) Uani 0.288(7) 1 d D . P C -1
H39 H 0.2745 0.9521 0.3752 0.076 Uiso 0.288(7) 1 calc R . P C -1
C40 C 0.2537(16) 0.962(3) 0.4241(10) 0.069(8) Uani 0.288(7) 1 d D . P C -1
H40 H 0.2476 1.0239 0.4217 0.082 Uiso 0.288(7) 1 calc R . P C -1
C41 C 0.2429(15) 0.910(2) 0.4530(11) 0.057(6) Uani 0.288(7) 1 d D . P C -1
H41 H 0.2251 0.9339 0.4663 0.068 Uiso 0.288(7) 1 calc R . P C -1
C42 C 0.2576(17) 0.827(3) 0.4621(13) 0.062(6) Uani 0.288(7) 1 d D U P C -1
C43 C 0.2473(16) 0.785(3) 0.4962(12) 0.059(6) Uani 0.288(7) 1 d D U P C -1
H43 H 0.2300 0.8191 0.5071 0.071 Uiso 0.288(7) 1 calc R . P C -1
C44 C 0.2585(16) 0.709(3) 0.5133(12) 0.059(6) Uani 0.288(7) 1 d D . P C -1
H44 H 0.2766 0.6758 0.5032 0.071 Uiso 0.288(7) 1 calc R . P C -1
C45 C 0.2468(18) 0.666(2) 0.5470(13) 0.062(6) Uani 0.288(7) 1 d D . P C -1
C46 C 0.2581(15) 0.574(2) 0.5574(11) 0.057(6) Uani 0.288(7) 1 d D U P C -1
H46 H 0.2723 0.5413 0.5424 0.068 Uiso 0.288(7) 1 calc R . P C -1
C47 C 0.2482(17) 0.531(2) 0.5897(13) 0.069(8) Uani 0.288(7) 1 d D U P C -1
H47 H 0.2552 0.4709 0.5971 0.082 Uiso 0.288(7) 1 calc R . P C -1
C48 C 0.227(3) 0.584(4) 0.610(2) 0.063(6) Uani 0.288(7) 1 d D . P C -1
H48 H 0.2209 0.5581 0.6325 0.076 Uiso 0.288(7) 1 calc R . P C -1
C49 C 0.2148(17) 0.674(3) 0.5997(15) 0.056(5) Uani 0.288(7) 1 d D . P C -1
H49 H 0.2029 0.7083 0.6163 0.067 Uiso 0.288(7) 1 calc R . P C -1
C50 C 0.220(2) 0.710(3) 0.5662(19) 0.067(6) Uani 0.288(7) 1 d D . P C -1
H50 H 0.2064 0.7630 0.5550 0.080 Uiso 0.288(7) 1 calc R . P C -1
C37A C 0.2491(14) 0.615(3) 0.5480(12) 0.067(6) Uani 0.210(7) 1 d D . P D -2
H37A H 0.2636 0.5915 0.5311 0.080 Uiso 0.210(7) 1 calc R . P D -2
C38A C 0.2470(17) 0.563(3) 0.5821(15) 0.056(5) Uani 0.210(7) 1 d D . P D -2
H38A H 0.2628 0.5105 0.5905 0.067 Uiso 0.210(7) 1 calc R . P D -2
C39A C 0.221(2) 0.593(4) 0.602(2) 0.063(6) Uani 0.210(7) 1 d D . P D -2
H39A H 0.2131 0.5555 0.6200 0.076 Uiso 0.210(7) 1 calc R . P D -2
C40A C 0.206(2) 0.679(4) 0.5944(18) 0.069(8) Uani 0.210(7) 1 d D . P D -2
H40A H 0.1891 0.7024 0.6094 0.082 Uiso 0.210(7) 1 calc R . P D -2
C41A C 0.215(2) 0.732(3) 0.5647(14) 0.057(6) Uani 0.210(7) 1 d D . P D -2
H41A H 0.2088 0.7938 0.5632 0.068 Uiso 0.210(7) 1 calc R . P D -2
C42A C 0.2319(15) 0.695(3) 0.5385(12) 0.062(6) Uani 0.210(7) 1 d D . P D -2
C43A C 0.2371(19) 0.758(3) 0.5080(14) 0.059(6) Uani 0.210(7) 1 d D . P D -2
H43A H 0.2232 0.8136 0.5064 0.071 Uiso 0.210(7) 1 calc R . P D -2
C44A C 0.2577(18) 0.750(3) 0.4831(14) 0.059(6) Uani 0.210(7) 1 d D . P D -2
H44A H 0.2735 0.6973 0.4865 0.071 Uiso 0.210(7) 1 calc R . P D -2
C45A C 0.2609(19) 0.810(3) 0.4497(15) 0.062(6) Uani 0.210(7) 1 d D . P D -2
C46A C 0.2860(17) 0.781(3) 0.4253(13) 0.057(6) Uani 0.210(7) 1 d D . P D -2
H46A H 0.2974 0.7223 0.4291 0.068 Uiso 0.210(7) 1 calc R . P D -2
C47A C 0.294(2) 0.838(4) 0.3960(17) 0.069(8) Uani 0.210(7) 1 d D . P D -2
H47A H 0.3128 0.8238 0.3822 0.082 Uiso 0.210(7) 1 calc R . P D -2
C48A C 0.271(4) 0.918(6) 0.389(3) 0.063(6) Uani 0.210(7) 1 d D . P D -2
H48A H 0.2731 0.9541 0.3670 0.076 Uiso 0.210(7) 1 calc R . P D -2
C49A C 0.246(2) 0.948(4) 0.412(2) 0.056(5) Uani 0.210(7) 1 d D . P D -2
H49A H 0.2344 1.0055 0.4075 0.067 Uiso 0.210(7) 1 calc R . P D -2
C50A C 0.2395(13) 0.894(3) 0.4401(13) 0.067(6) Uani 0.210(7) 1 d D . P D -2
H50A H 0.2207 0.9103 0.4537 0.080 Uiso 0.210(7) 1 calc R . P D -2
C51 C 0.5921(7) 0.9289(14) 0.2522(7) 0.217(9) Uani 0.810(8) 1 d D U P E 1
H51 H 0.5797 0.8717 0.2488 0.260 Uiso 0.810(8) 1 calc R . P E 1
C52 C 0.5774(7) 0.9942(15) 0.2211(7) 0.249(11) Uani 0.810(8) 1 d D U P E 1
H52 H 0.5563 0.9815 0.1970 0.298 Uiso 0.810(8) 1 calc R . P E 1
C53 C 0.5957(7) 1.0758(13) 0.2281(7) 0.227(10) Uani 0.810(8) 1 d D U P E 1
H53 H 0.5848 1.1242 0.2103 0.272 Uiso 0.810(8) 1 calc R . P E 1
C54 C 0.6296(7) 1.0894(12) 0.2607(7) 0.216(9) Uani 0.810(8) 1 d D U P E 1
H54 H 0.6446 1.1432 0.2629 0.259 Uiso 0.810(8) 1 calc R . P E 1
C55 C 0.6416(6) 1.0227(12) 0.2904(7) 0.218(8) Uani 0.810(8) 1 d D U P E 1
H55 H 0.6636 1.0332 0.3140 0.262 Uiso 0.810(8) 1 calc R . P E 1
C56 C 0.6222(6) 0.9443(11) 0.2857(6) 0.197(8) Uani 0.810(8) 1 d D U P E 1
C57 C 0.6394(6) 0.8815(12) 0.3192(6) 0.200(8) Uani 0.810(8) 1 d D U P E 1
H57 H 0.6606 0.9033 0.3414 0.240 Uiso 0.810(8) 1 calc R . P E 1
C58 C 0.6285(6) 0.8009(12) 0.3213(6) 0.170(7) Uani 0.810(8) 1 d D U P E 1
H58 H 0.6074 0.7818 0.2983 0.204 Uiso 0.810(8) 1 calc R . P E 1
C59 C 0.6426(5) 0.7309(10) 0.3529(5) 0.142(5) Uani 0.810(8) 1 d D U P E 1
C60 C 0.6192(6) 0.6494(12) 0.3484(7) 0.180(8) Uani 0.810(8) 1 d D U P E 1
H60 H 0.5954 0.6435 0.3261 0.216 Uiso 0.810(8) 1 calc R . P E 1
C61 C 0.6311(8) 0.5788(15) 0.3765(8) 0.233(11) Uani 0.810(8) 1 d D U P E 1
H61 H 0.6177 0.5227 0.3730 0.279 Uiso 0.810(8) 1 calc R . P E 1
C62 C 0.6645(6) 0.5983(14) 0.4100(7) 0.199(9) Uani 0.810(8) 1 d D U P E 1
H62 H 0.6711 0.5566 0.4318 0.239 Uiso 0.810(8) 1 calc R . P E 1
C63 C 0.6894(6) 0.6753(15) 0.4141(7) 0.185(8) Uani 0.810(8) 1 d D U P E 1
H63 H 0.7123 0.6820 0.4372 0.222 Uiso 0.810(8) 1 calc R . P E 1
C64 C 0.6801(5) 0.7382(13) 0.3851(6) 0.153(6) Uani 0.810(8) 1 d D U P E 1
H64 H 0.6979 0.7867 0.3858 0.184 Uiso 0.810(8) 1 calc R . P E 1
C65 C 0.7128(5) 0.9248(16) 0.4572(7) 0.140(6) Uani 0.638(9) 1 d D U P F 1
H65 H 0.7123 0.8777 0.4754 0.168 Uiso 0.638(9) 1 calc R . P F 1
C66 C 0.7512(5) 0.9527(13) 0.4546(5) 0.105(4) Uani 0.638(9) 1 d D U P F 1
H66 H 0.7755 0.9238 0.4691 0.125 Uiso 0.638(9) 1 calc R . P F 1
C67 C 0.7502(4) 1.0239(13) 0.4297(6) 0.097(4) Uani 0.638(9) 1 d D U P F 1
H67 H 0.7747 1.0499 0.4289 0.116 Uiso 0.638(9) 1 calc R . P F 1
C68 C 0.7143(4) 1.0592(14) 0.4056(6) 0.125(6) Uani 0.638(9) 1 d D U P F 1
H68 H 0.7142 1.1033 0.3858 0.150 Uiso 0.638(9) 1 calc R . P F 1
C69 C 0.6781(5) 1.0292(12) 0.4109(6) 0.121(5) Uani 0.638(9) 1 d D U P F 1
H69 H 0.6536 1.0579 0.3968 0.145 Uiso 0.638(9) 1 calc R . P F 1
C70 C 0.6780(5) 0.9602(13) 0.4358(6) 0.116(5) Uani 0.638(9) 1 d D U P F 1
C71 C 0.6377(6) 0.923(2) 0.4306(13) 0.264(15) Uani 0.638(9) 1 d D U P F 1
H71 H 0.6159 0.9604 0.4166 0.317 Uiso 0.638(9) 1 calc R . P F 1
C72 C 0.6281(7) 0.8473(19) 0.4424(14) 0.269(14) Uani 0.638(9) 1 d D U P F 1
H72 H 0.6493 0.8051 0.4508 0.323 Uiso 0.638(9) 1 calc R . P F 1
C73 C 0.5886(6) 0.8159(15) 0.4450(7) 0.184(9) Uani 0.638(9) 1 d D U P F 1
C74 C 0.5826(8) 0.7195(16) 0.4462(13) 0.256(13) Uani 0.638(9) 1 d D U P F 1
H74 H 0.6049 0.6799 0.4520 0.307 Uiso 0.638(9) 1 calc R . P F 1
C75 C 0.5430(8) 0.6856(19) 0.4384(10) 0.222(11) Uani 0.638(9) 1 d D U P F 1
H75 H 0.5359 0.6251 0.4311 0.266 Uiso 0.638(9) 1 calc R . P F 1
C76 C 0.5155(8) 0.750(2) 0.4426(14) 0.271(14) Uani 0.638(9) 1 d D U P F 1
H76 H 0.4911 0.7288 0.4460 0.326 Uiso 0.638(9) 1 calc R . P F 1
C77 C 0.5200(7) 0.845(2) 0.4422(8) 0.205(10) Uani 0.638(9) 1 d D U P F 1
H77 H 0.4986 0.8844 0.4424 0.246 Uiso 0.638(9) 1 calc R . P F 1
C78 C 0.5555(7) 0.8767(18) 0.4417(11) 0.228(12) Uani 0.638(9) 1 d D U P F 1
H78 H 0.5591 0.9392 0.4391 0.273 Uiso 0.638(9) 1 calc R . P F 1
C65A C 0.701(2) 0.889(6) 0.461(5) 0.140(6) Uani 0.095(5) 1 d D . P G -2
H65A H 0.6812 0.8462 0.4624 0.168 Uiso 0.095(5) 1 calc R . P G -2
C66A C 0.688(2) 0.979(6) 0.450(3) 0.105(4) Uani 0.095(5) 1 d D . P G -2
H66A H 0.6633 1.0014 0.4508 0.125 Uiso 0.095(5) 1 calc R . P G -2
C67A C 0.715(2) 1.030(5) 0.437(3) 0.097(4) Uani 0.095(5) 1 d D . P G -2
H67A H 0.7064 1.0847 0.4236 0.116 Uiso 0.095(5) 1 calc R . P G -2
C68A C 0.754(2) 1.002(7) 0.445(5) 0.125(6) Uani 0.095(5) 1 d D . P G -2
H68A H 0.7738 1.0412 0.4401 0.150 Uiso 0.095(5) 1 calc R . P G -2
C69A C 0.765(2) 0.915(6) 0.459(4) 0.121(5) Uani 0.095(5) 1 d D . P G -2
H69A H 0.7908 0.8922 0.4602 0.145 Uiso 0.095(5) 1 calc R . P G -2
C70A C 0.739(2) 0.862(5) 0.470(4) 0.116(5) Uani 0.095(5) 1 d D . P G -2
C71A C 0.758(3) 0.786(7) 0.495(6) 0.092(17) Uani 0.095(5) 1 d D . P G -2
H71A H 0.7868 0.7875 0.5051 0.111 Uiso 0.095(5) 1 calc R . P G -2
C72A C 0.742(3) 0.717(7) 0.506(6) 0.092(17) Uani 0.095(5) 1 d D . P G -2
H72A H 0.7134 0.7186 0.4979 0.111 Uiso 0.095(5) 1 calc R . P G -2
C73A C 0.760(2) 0.634(6) 0.528(4) 0.116(5) Uani 0.095(5) 1 d D . P G -2
C74A C 0.733(2) 0.570(6) 0.537(4) 0.121(5) Uani 0.095(5) 1 d D . P G -2
H74A H 0.7045 0.5784 0.5268 0.145 Uiso 0.095(5) 1 calc R . P G -2
C75A C 0.748(2) 0.494(9) 0.562(6) 0.125(6) Uani 0.095(5) 1 d D . P G -2
H75A H 0.7311 0.4541 0.5705 0.150 Uiso 0.095(5) 1 calc R . P G -2
C76A C 0.790(2) 0.483(6) 0.572(3) 0.097(4) Uani 0.095(5) 1 d D . P G -2
H76A H 0.8013 0.4358 0.5900 0.116 Uiso 0.095(5) 1 calc R . P G -2
C77A C 0.816(2) 0.538(6) 0.557(4) 0.105(4) Uani 0.095(5) 1 d D . P G -2
H77A H 0.8422 0.5175 0.5590 0.125 Uiso 0.095(5) 1 calc R . P G -2
C78A C 0.803(2) 0.617(6) 0.542(5) 0.140(6) Uani 0.095(5) 1 d D . P G -2
H78A H 0.8211 0.6626 0.5393 0.168 Uiso 0.095(5) 1 calc R . P G -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0010 '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'
I I -1.9020 0.6870 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2610 0.5370 '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
I1 Zn1 I2 116.88(15) . .
N2 Zn1 I1 107.8(2) . .
N2 Zn1 I2 113.1(3) . .
N2 Zn1 N7 100.1(2) . .
N7 Zn1 I1 113.2(3) . .
N7 Zn1 I2 104.6(2) . .
I2A Zn1A I1A 131.1(10) . .
I2A Zn1A N2 116.4(13) . .
N2 Zn1A I1A 98.4(10) . .
N7 Zn1A I1A 104.3(12) . .
N7 Zn1A I2A 106.1(11) . .
N7 Zn1A N2 94.0(8) . .
I4 Zn2 I3 123.95(3) . .
N3 Zn2 I3 106.72(14) 3_445 .
N3 Zn2 I4 106.32(14) 3_445 .
N3 Zn2 N8 101.40(18) 3_445 .
N8 Zn2 I3 105.67(14) . .
N8 Zn2 I4 110.50(14) . .
I5 Zn3 I6 126.8(3) . .
N1 Zn3 I5 110.4(3) 6_566 .
N1 Zn3 I6 100.8(3) 6_566 .
N1 Zn3 N9 97.3(3) 6_566 .
N9 Zn3 I5 120.6(3) . .
N9 Zn3 I6 95.6(3) . .
I5A Zn3A I6A 123.95(5) . .
N1 Zn3A I5A 103.08(17) 6_566 .
N1 Zn3A I6A 108.95(17) 6_566 .
N9 Zn3A I5A 107.24(18) . .
N9 Zn3A I6A 110.37(18) . .
N9 Zn3A N1 100.59(19) . 6_566
C1 N1 Zn3 113.7(4) . 6_565
C1 N1 Zn3A 121.2(4) . 6_565
C5 N1 Zn3 126.0(4) . 6_565
C5 N1 Zn3A 120.6(4) . 6_565
C5 N1 C1 118.1(5) . .
C6 N2 Zn1 122.5(4) . .
C6 N2 Zn1A 122.0(8) . .
C10 N2 Zn1 120.5(4) . .
C10 N2 Zn1A 121.1(8) . .
C10 N2 C6 117.0(5) . .
C11 N3 Zn2 121.8(4) . 3
C15 N3 Zn2 120.1(4) . 3
C15 N3 C11 118.0(5) . .
C17 N4 C16 115.0(5) . .
C18 N5 C17 113.7(4) . .
C18 N6 C16 115.3(5) . .
C19 N7 Zn1 120.3(5) . .
C19 N7 Zn1A 122.5(10) . .
C19 N7 C23 116.4(6) . .
C23 N7 Zn1 123.3(5) . .
C23 N7 Zn1A 120.8(10) . .
C24 N8 Zn2 123.2(4) . .
C28 N8 Zn2 119.6(4) . .
C28 N8 C24 117.2(5) . .
C29 N9 Zn3 137.1(5) . .
C29 N9 Zn3A 119.0(5) . .
C29 N9 C33 119.1(5) . .
C33 N9 Zn3 103.5(5) . .
C33 N9 Zn3A 121.9(5) . .
C35 N10 C34 114.3(5) . .
C35 N11 C36 114.5(5) . .
C34 N12 C36 114.7(5) . .
N1 C1 H1 118.7 . .
N1 C1 C2 122.6(5) . .
C2 C1 H1 118.7 . .
C1 C2 H2 120.3 . .
C3 C2 C1 119.4(5) . .
C3 C2 H2 120.3 . .
C2 C3 C4 118.1(5) . .
C2 C3 C16 120.6(5) . .
C4 C3 C16 121.1(5) . .
C3 C4 H4 120.6 . .
C5 C4 C3 118.8(5) . .
C5 C4 H4 120.6 . .
N1 C5 C4 122.9(5) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
N2 C6 H6 117.9 . .
N2 C6 C7 124.3(6) . .
C7 C6 H6 117.9 . .
C6 C7 H7 121.0 . .
C8 C7 C6 118.1(6) . .
C8 C7 H7 121.0 . .
C7 C8 C17 122.7(5) . .
C9 C8 C7 117.8(5) . .
C9 C8 C17 119.4(5) . .
C8 C9 H9 120.0 . .
C8 C9 C10 119.9(6) . .
C10 C9 H9 120.0 . .
N2 C10 C9 122.9(6) . .
N2 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
N3 C11 H11 118.5 . .
N3 C11 C12 122.9(5) . .
C12 C11 H11 118.5 . .
C11 C12 H12 120.4 . .
C11 C12 C13 119.3(5) . .
C13 C12 H12 120.4 . .
C12 C13 C18 120.3(5) . .
C14 C13 C12 117.9(5) . .
C14 C13 C18 121.8(5) . .
C13 C14 H14 120.2 . .
C15 C14 C13 119.6(5) . .
C15 C14 H14 120.2 . .
N3 C15 C14 122.3(5) . .
N3 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
N4 C16 N6 124.9(5) . .
N4 C16 C3 117.0(5) . .
N6 C16 C3 117.9(5) . .
N4 C17 N5 125.4(5) . .
N4 C17 C8 116.9(5) . .
N5 C17 C8 117.6(5) . .
N5 C18 C13 118.0(4) . .
N6 C18 N5 125.4(5) . .
N6 C18 C13 116.5(5) . .
N7 C19 H19 117.8 . .
N7 C19 C20 124.3(7) . .
C20 C19 H19 117.8 . .
C19 C20 H20 120.4 . .
C19 C20 C21 119.3(7) . .
C21 C20 H20 120.4 . .
C20 C21 C22 117.6(6) . .
C20 C21 C34 121.2(6) . .
C22 C21 C34 121.2(5) . .
C21 C22 H22 120.2 . .
C21 C22 C23 119.5(6) . .
C23 C22 H22 120.2 . .
N7 C23 C22 122.7(6) . .
N7 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
N8 C24 H24 118.6 . .
N8 C24 C25 122.8(6) . .
C25 C24 H24 118.6 . .
C24 C25 H25 120.4 . .
C24 C25 C26 119.1(5) . .
C26 C25 H25 120.4 . .
C25 C26 C27 117.8(6) . .
C25 C26 C35 120.7(5) . .
C27 C26 C35 121.4(6) . .
C26 C27 H27 120.4 . .
C28 C27 C26 119.3(6) . .
C28 C27 H27 120.4 . .
N8 C28 C27 123.7(6) . .
N8 C28 H28 118.1 . .
C27 C28 H28 118.1 . .
N9 C29 H29 118.8 . .
N9 C29 C30 122.5(6) . .
C30 C29 H29 118.8 . .
C29 C30 H30 120.8 . .
C29 C30 C31 118.4(6) . .
C31 C30 H30 120.8 . .
C30 C31 C36 120.7(5) . .
C32 C31 C30 119.8(5) . .
C32 C31 C36 119.5(5) . .
C31 C32 H32 121.5 . .
C31 C32 C33 117.1(6) . .
C33 C32 H32 121.5 . .
N9 C33 C32 123.1(6) . .
N9 C33 H33 118.5 . .
C32 C33 H33 118.5 . .
N10 C34 C21 117.5(5) . .
N12 C34 N10 125.5(5) . .
N12 C34 C21 117.0(5) . .
N10 C35 C26 117.7(5) . .
N11 C35 N10 125.4(5) . .
N11 C35 C26 116.9(5) . .
N11 C36 C31 117.1(5) . .
N12 C36 N11 125.4(5) . .
N12 C36 C31 117.4(5) . .
C38 C37 H37 117.6 . .
C42 C37 H37 117.6 . .
C42 C37 C38 124.9(18) . .
C37 C38 H38 122.1 . .
C39 C38 C37 115.8(18) . .
C39 C38 H38 122.1 . .
C38 C39 H39 120.3 . .
C38 C39 C40 119.3(17) . .
C40 C39 H39 120.3 . .
C39 C40 H40 120.1 . .
C39 C40 C41 119.9(19) . .
C41 C40 H40 120.1 . .
C40 C41 H41 119.6 . .
C42 C41 C40 120.8(18) . .
C42 C41 H41 119.6 . .
C37 C42 C41 117.6(17) . .
C37 C42 C43 128.1(17) . .
C41 C42 C43 114.3(15) . .
C42 C43 H43 115.5 . .
C44 C43 C42 128.9(15) . .
C44 C43 H43 115.5 . .
C43 C44 H44 115.8 . .
C43 C44 C45 128.3(15) . .
C45 C44 H44 115.8 . .
C46 C45 C44 118.9(16) . .
C50 C45 C44 122.2(17) . .
C50 C45 C46 118.4(16) . .
C45 C46 H46 119.8 . .
C47 C46 C45 120.5(17) . .
C47 C46 H46 119.8 . .
C46 C47 H47 122.1 . .
C48 C47 C46 115.8(18) . .
C48 C47 H47 122.1 . .
C47 C48 H48 117.6 . .
C47 C48 C49 124.7(18) . .
C49 C48 H48 117.6 . .
C48 C49 H49 120.6 . .
C50 C49 C48 119(2) . .
C50 C49 H49 120.6 . .
C45 C50 H50 120.1 . .
C49 C50 C45 120(2) . .
C49 C50 H50 120.1 . .
C38A C37A H37A 117.9 . .
C42A C37A H37A 117.9 . .
C42A C37A C38A 124.2(19) . .
C37A C38A H38A 122.3 . .
C39A C38A C37A 115.4(18) . .
C39A C38A H38A 122.3 . .
C38A C39A H39A 120.0 . .
C38A C39A C40A 119.9(18) . .
C40A C39A H39A 120.0 . .
C39A C40A H40A 120.3 . .
C39A C40A C41A 119.3(18) . .
C41A C40A H40A 120.3 . .
C40A C41A H41A 119.6 . .
C42A C41A C40A 120.8(19) . .
C42A C41A H41A 119.6 . .
C37A C42A C41A 117.3(18) . .
C37A C42A C43A 127.6(18) . .
C41A C42A C43A 113.5(18) . .
C42A C43A H43A 115.3 . .
C44A C43A C42A 129.4(16) . .
C44A C43A H43A 115.3 . .
C43A C44A H44A 114.7 . .
C43A C44A C45A 130.6(17) . .
C45A C44A H44A 114.7 . .
C46A C45A C44A 118.2(17) . .
C50A C45A C44A 122.9(17) . .
C50A C45A C46A 118.9(16) . .
C45A C46A H46A 119.5 . .
C47A C46A C45A 121.0(18) . .
C47A C46A H46A 119.5 . .
C46A C47A H47A 122.5 . .
C48A C47A C46A 114.9(19) . .
C48A C47A H47A 122.5 . .
C47A C48A H48A 117.4 . .
C47A C48A C49A 125.1(19) . .
C49A C48A H48A 117.4 . .
C48A C49A H49A 120.4 . .
C50A C49A C48A 119(2) . .
C50A C49A H49A 120.4 . .
C45A C50A H50A 120.0 . .
C49A C50A C45A 120.0(19) . .
C49A C50A H50A 120.0 . .
C52 C51 H51 118.4 . .
C56 C51 H51 118.4 . .
C56 C51 C52 123.2(17) . .
C51 C52 H52 122.1 . .
C53 C52 C51 115.8(16) . .
C53 C52 H52 122.1 . .
C52 C53 H53 119.5 . .
C52 C53 C54 121.0(16) . .
C54 C53 H53 119.5 . .
C53 C54 H54 120.5 . .
C53 C54 C55 119.1(16) . .
C55 C54 H54 120.5 . .
C54 C55 H55 119.8 . .
C56 C55 C54 120.3(16) . .
C56 C55 H55 119.8 . .
C51 C56 C55 119.8(16) . .
C51 C56 C57 127.0(16) . .
C55 C56 C57 113.1(15) . .
C56 C57 H57 116.8 . .
C58 C57 C56 126.4(16) . .
C58 C57 H57 116.8 . .
C57 C58 H58 113.9 . .
C57 C58 C59 132.2(17) . .
C59 C58 H58 113.9 . .
C60 C59 C58 117.5(14) . .
C64 C59 C58 122.4(14) . .
C64 C59 C60 119.9(14) . .
C59 C60 H60 119.5 . .
C61 C60 C59 120.9(16) . .
C61 C60 H60 119.5 . .
C60 C61 H61 122.8 . .
C62 C61 C60 114.4(17) . .
C62 C61 H61 122.8 . .
C61 C62 H62 117.3 . .
C61 C62 C63 125.5(18) . .
C63 C62 H62 117.3 . .
C62 C63 H63 120.3 . .
C64 C63 C62 119.4(19) . .
C64 C63 H63 120.3 . .
C59 C64 H64 120.7 . .
C63 C64 C59 118.7(17) . .
C63 C64 H64 120.7 . .
C66 C65 H65 117.7 . .
C70 C65 H65 117.7 . .
C70 C65 C66 124.5(17) . .
C65 C66 H66 122.6 . .
C67 C66 C65 114.9(15) . .
C67 C66 H66 122.6 . .
C66 C67 H67 119.2 . .
C66 C67 C68 121.7(14) . .
C68 C67 H67 119.2 . .
C67 C68 H68 120.4 . .
C67 C68 C69 119.2(15) . .
C69 C68 H68 120.4 . .
C68 C69 H69 119.8 . .
C70 C69 C68 120.4(16) . .
C70 C69 H69 119.8 . .
C65 C70 C69 118.9(15) . .
C65 C70 C71 126.9(16) . .
C69 C70 C71 113.4(15) . .
C70 C71 H71 115.6 . .
C72 C71 C70 128.7(18) . .
C72 C71 H71 115.6 . .
C71 C72 H72 115.3 . .
C71 C72 C73 129.5(18) . .
C73 C72 H72 115.3 . .
C74 C73 C72 117.3(16) . .
C78 C73 C72 122.0(16) . .
C78 C73 C74 120.3(15) . .
C73 C74 H74 120.4 . .
C75 C74 C73 119.2(18) . .
C75 C74 H74 120.4 . .
C74 C75 H75 123.5 . .
C76 C75 C74 113.0(19) . .
C76 C75 H75 123.5 . .
C75 C76 H76 116.4 . .
C75 C76 C77 127.2(19) . .
C77 C76 H76 116.4 . .
C76 C77 H77 121.4 . .
C78 C77 C76 117(2) . .
C78 C77 H77 121.4 . .
C73 C78 H78 119.9 . .
C77 C78 C73 120.2(19) . .
C77 C78 H78 119.9 . .
C66A C65A H65A 118.4 . .
C70A C65A H65A 118.4 . .
C70A C65A C66A 123(2) . .
C65A C66A H66A 122.3 . .
C67A C66A C65A 115.4(19) . .
C67A C66A H66A 122.3 . .
C66A C67A H67A 119.9 . .
C66A C67A C68A 120(2) . .
C68A C67A H67A 119.9 . .
C67A C68A H68A 120.3 . .
C67A C68A C69A 119(2) . .
C69A C68A H68A 120.3 . .
C68A C69A H69A 119.6 . .
C70A C69A C68A 121(2) . .
C70A C69A H69A 119.6 . .
C65A C70A C69A 118.0(18) . .
C65A C70A C71A 128(2) . .
C69A C70A C71A 113.5(18) . .
C70A C71A H71A 115.5 . .
C72A C71A C70A 129(2) . .
C72A C71A H71A 115.5 . .
C71A C72A H72A 114.4 . .
C71A C72A C73A 131(2) . .
C73A C72A H72A 114.4 . .
C74A C73A C72A 117.7(18) . .
C78A C73A C72A 123.0(18) . .
C78A C73A C74A 119.3(17) . .
C73A C74A H74A 119.6 . .
C75A C74A C73A 121(2) . .
C75A C74A H74A 119.6 . .
C74A C75A H75A 122.7 . .
C76A C75A C74A 114.6(19) . .
C76A C75A H75A 122.7 . .
C75A C76A H76A 117.4 . .
C75A C76A C77A 125(2) . .
C77A C76A H76A 117.4 . .
C76A C77A H77A 120.9 . .
C78A C77A C76A 118(2) . .
C78A C77A H77A 120.9 . .
C73A C78A H78A 120.5 . .
C77A C78A C73A 119(2) . .
C77A C78A H78A 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 I1 2.565(6) .
Zn1 I2 2.612(6) .
Zn1 N2 2.053(6) .
Zn1 N7 2.070(6) .
Zn1A I1A 2.60(3) .
Zn1A I2A 2.25(3) .
Zn1A N2 2.25(2) .
Zn1A N7 2.063(16) .
Zn2 I3 2.5592(8) .
Zn2 I4 2.5471(9) .
Zn2 N3 2.070(5) 3_445
Zn2 N8 2.071(5) .
Zn3 I5 2.510(9) .
Zn3 I6 2.549(8) .
Zn3 N1 2.086(8) 6_566
Zn3 N9 2.191(8) .
Zn3A I5A 2.5390(14) .
Zn3A I6A 2.5564(14) .
Zn3A N1 2.089(5) 6_566
Zn3A N9 2.085(5) .
N1 Zn3 2.086(8) 6_565
N1 Zn3A 2.089(5) 6_565
N1 C1 1.344(8) .
N1 C5 1.339(8) .
N2 C6 1.327(8) .
N2 C10 1.319(8) .
N3 Zn2 2.070(5) 3
N3 C11 1.347(8) .
N3 C15 1.347(8) .
N4 C16 1.341(7) .
N4 C17 1.336(7) .
N5 C17 1.363(7) .
N5 C18 1.349(7) .
N6 C16 1.342(7) .
N6 C18 1.337(7) .
N7 C19 1.329(10) .
N7 C23 1.338(9) .
N8 C24 1.343(8) .
N8 C28 1.337(9) .
N9 C29 1.329(9) .
N9 C33 1.335(9) .
N10 C34 1.349(8) .
N10 C35 1.346(8) .
N11 C35 1.344(7) .
N11 C36 1.348(7) .
N12 C34 1.341(7) .
N12 C36 1.341(8) .
C1 H1 0.9500 .
C1 C2 1.388(8) .
C2 H2 0.9500 .
C2 C3 1.377(8) .
C3 C4 1.406(8) .
C3 C16 1.491(7) .
C4 H4 0.9500 .
C4 C5 1.380(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C6 C7 1.391(9) .
C7 H7 0.9500 .
C7 C8 1.382(8) .
C8 C9 1.370(8) .
C8 C17 1.489(7) .
C9 H9 0.9500 .
C9 C10 1.390(9) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C11 C12 1.372(8) .
C12 H12 0.9500 .
C12 C13 1.402(8) .
C13 C14 1.385(8) .
C13 C18 1.482(7) .
C14 H14 0.9500 .
C14 C15 1.385(8) .
C15 H15 0.9500 .
C19 H19 0.9500 .
C19 C20 1.368(12) .
C20 H20 0.9500 .
C20 C21 1.371(10) .
C21 C22 1.378(9) .
C21 C34 1.486(9) .
C22 H22 0.9500 .
C22 C23 1.387(10) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C24 C25 1.386(9) .
C25 H25 0.9500 .
C25 C26 1.387(9) .
C26 C27 1.389(8) .
C26 C35 1.485(8) .
C27 H27 0.9500 .
C27 C28 1.368(10) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.384(8) .
C30 H30 0.9500 .
C30 C31 1.394(9) .
C31 C32 1.393(9) .
C31 C36 1.496(7) .
C32 H32 0.9500 .
C32 C33 1.396(9) .
C33 H33 0.9500 .
C37 H37 0.9500 .
C37 C38 1.429(17) .
C37 C42 1.328(17) .
C38 H38 0.9500 .
C38 C39 1.365(17) .
C39 H39 0.9500 .
C39 C40 1.383(16) .
C40 H40 0.9500 .
C40 C41 1.401(16) .
C41 H41 0.9500 .
C41 C42 1.344(16) .
C42 C43 1.469(15) .
C43 H43 0.9500 .
C43 C44 1.289(15) .
C44 H44 0.9500 .
C44 C45 1.487(15) .
C45 C46 1.455(17) .
C45 C50 1.449(18) .
C46 H46 0.9500 .
C46 C47 1.413(18) .
C47 H47 0.9500 .
C47 C48 1.403(19) .
C48 H48 0.9500 .
C48 C49 1.426(18) .
C49 H49 0.9500 .
C49 C50 1.336(18) .
C50 H50 0.9500 .
C37A H37A 0.9500 .
C37A C38A 1.432(17) .
C37A C42A 1.330(18) .
C38A H38A 0.9500 .
C38A C39A 1.366(17) .
C39A H39A 0.9500 .
C39A C40A 1.382(16) .
C40A H40A 0.9500 .
C40A C41A 1.400(16) .
C41A H41A 0.9500 .
C41A C42A 1.343(17) .
C42A C43A 1.470(15) .
C43A H43A 0.9500 .
C43A C44A 1.282(16) .
C44A H44A 0.9500 .
C44A C45A 1.485(15) .
C45A C46A 1.453(17) .
C45A C50A 1.448(18) .
C46A H46A 0.9500 .
C46A C47A 1.412(18) .
C47A H47A 0.9500 .
C47A C48A 1.402(19) .
C48A H48A 0.9500 .
C48A C49A 1.425(18) .
C49A H49A 0.9500 .
C49A C50A 1.336(18) .
C50A H50A 0.9500 .
C51 H51 0.9500 .
C51 C52 1.426(16) .
C51 C56 1.326(16) .
C52 H52 0.9500 .
C52 C53 1.363(15) .
C53 H53 0.9500 .
C53 C54 1.381(15) .
C54 H54 0.9500 .
C54 C55 1.400(15) .
C55 H55 0.9500 .
C55 C56 1.338(15) .
C56 C57 1.470(14) .
C57 H57 0.9500 .
C57 C58 1.271(16) .
C58 H58 0.9500 .
C58 C59 1.484(14) .
C59 C60 1.449(15) .
C59 C64 1.445(16) .
C60 H60 0.9500 .
C60 C61 1.408(17) .
C61 H61 0.9500 .
C61 C62 1.404(17) .
C62 H62 0.9500 .
C62 C63 1.421(16) .
C63 H63 0.9500 .
C63 C64 1.340(17) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C65 C66 1.430(16) .
C65 C70 1.326(17) .
C66 H66 0.9500 .
C66 C67 1.361(16) .
C67 H67 0.9500 .
C67 C68 1.381(15) .
C68 H68 0.9500 .
C68 C69 1.403(15) .
C69 H69 0.9500 .
C69 C70 1.343(16) .
C70 C71 1.472(15) .
C71 H71 0.9500 .
C71 C72 1.284(16) .
C72 H72 0.9500 .
C72 C73 1.484(15) .
C73 C74 1.457(17) .
C73 C78 1.447(17) .
C74 H74 0.9500 .
C74 C75 1.420(18) .
C75 H75 0.9500 .
C75 C76 1.403(19) .
C76 H76 0.9500 .
C76 C77 1.426(18) .
C77 H77 0.9500 .
C77 C78 1.331(18) .
C78 H78 0.9500 .
C65A H65A 0.9500 .
C65A C66A 1.431(17) .
C65A C70A 1.330(18) .
C66A H66A 0.9500 .
C66A C67A 1.365(17) .
C67A H67A 0.9500 .
C67A C68A 1.382(16) .
C68A H68A 0.9500 .
C68A C69A 1.400(16) .
C69A H69A 0.9500 .
C69A C70A 1.342(17) .
C70A C71A 1.470(16) .
C71A H71A 0.9500 .
C71A C72A 1.279(17) .
C72A H72A 0.9500 .
C72A C73A 1.485(16) .
C73A C74A 1.454(17) .
C73A C78A 1.448(18) .
C74A H74A 0.9500 .
C74A C75A 1.412(18) .
C75A H75A 0.9500 .
C75A C76A 1.403(19) .
C76A H76A 0.9500 .
C76A C77A 1.426(18) .
C77A H77A 0.9500 .
C77A C78A 1.338(19) .
C78A H78A 0.9500 .
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
Zn1 N2 C6 C7 179.5(6) .
Zn1 N2 C10 C9 179.6(7) .
Zn1 N7 C19 C20 176.1(11) .
Zn1 N7 C23 C22 -176.0(6) .
Zn1A N2 C6 C7 178.4(9) .
Zn1A N2 C10 C9 -179.4(9) .
Zn1A N7 C19 C20 170.0(13) .
Zn1A N7 C23 C22 -170.1(10) .
Zn2 N3 C11 C12 -176.4(5) 3
Zn2 N3 C15 C14 176.4(5) 3
Zn2 N8 C24 C25 -179.6(5) .
Zn2 N8 C28 C27 178.3(7) .
Zn3 N1 C1 C2 -165.8(6) 6_565
Zn3 N1 C5 C4 164.8(6) 6_565
Zn3 N9 C29 C30 -174.1(5) .
Zn3 N9 C33 C32 174.7(6) .
Zn3A N1 C1 C2 174.2(6) 6_565
Zn3A N1 C5 C4 -172.9(6) 6_565
Zn3A N9 C29 C30 -179.0(5) .
Zn3A N9 C33 C32 177.6(5) .
N1 C1 C2 C3 -0.2(11) .
N2 C6 C7 C8 1.6(13) .
N3 C11 C12 C13 0.0(11) .
N7 C19 C20 C21 0(2) .
N8 C24 C25 C26 1.2(10) .
N9 C29 C30 C31 1.4(10) .
C1 N1 C5 C4 3.0(11) .
C1 C2 C3 C4 0.9(10) .
C1 C2 C3 C16 -174.2(6) .
C2 C3 C4 C5 0.2(11) .
C2 C3 C16 N4 -6.5(9) .
C2 C3 C16 N6 169.1(6) .
C3 C4 C5 N1 -2.3(12) .
C4 C3 C16 N4 178.5(6) .
C4 C3 C16 N6 -5.8(9) .
C5 N1 C1 C2 -1.8(11) .
C6 N2 C10 C9 0.6(12) .
C6 C7 C8 C9 -0.5(11) .
C6 C7 C8 C17 -177.0(7) .
C7 C8 C9 C10 -0.4(12) .
C7 C8 C17 N4 -174.7(6) .
C7 C8 C17 N5 8.0(8) .
C8 C9 C10 N2 0.3(14) .
C9 C8 C17 N4 8.9(9) .
C9 C8 C17 N5 -168.4(6) .
C10 N2 C6 C7 -1.6(12) .
C11 N3 C15 C14 0.7(10) .
C11 C12 C13 C14 0.8(10) .
C11 C12 C13 C18 -177.7(6) .
C12 C13 C14 C15 -0.9(9) .
C12 C13 C18 N5 -172.0(5) .
C12 C13 C18 N6 10.5(8) .
C13 C14 C15 N3 0.2(10) .
C14 C13 C18 N5 9.5(8) .
C14 C13 C18 N6 -168.0(6) .
C15 N3 C11 C12 -0.8(10) .
C16 N4 C17 N5 4.3(8) .
C16 N4 C17 C8 -172.7(5) .
C16 N6 C18 N5 2.4(8) .
C16 N6 C18 C13 179.7(5) .
C16 C3 C4 C5 175.3(7) .
C17 N4 C16 N6 -2.8(8) .
C17 N4 C16 C3 172.5(5) .
C17 N5 C18 N6 -1.1(8) .
C17 N5 C18 C13 -178.3(5) .
C17 C8 C9 C10 176.2(7) .
C18 N5 C17 N4 -2.6(8) .
C18 N5 C17 C8 174.5(5) .
C18 N6 C16 N4 -0.4(9) .
C18 N6 C16 C3 -175.6(5) .
C18 C13 C14 C15 177.6(6) .
C19 N7 C23 C22 3.9(12) .
C19 C20 C21 C22 3.4(16) .
C19 C20 C21 C34 -177.4(10) .
C20 C21 C22 C23 -3.3(12) .
C20 C21 C34 N10 -21.4(11) .
C20 C21 C34 N12 156.6(8) .
C21 C22 C23 N7 -0.4(12) .
C22 C21 C34 N10 157.8(7) .
C22 C21 C34 N12 -24.3(9) .
C23 N7 C19 C20 -3.8(17) .
C24 N8 C28 C27 -0.8(12) .
C24 C25 C26 C27 -0.4(9) .
C24 C25 C26 C35 -178.0(6) .
C25 C26 C27 C28 -0.9(11) .
C25 C26 C35 N10 -166.9(5) .
C25 C26 C35 N11 14.2(8) .
C26 C27 C28 N8 1.5(13) .
C27 C26 C35 N10 15.6(9) .
C27 C26 C35 N11 -163.4(6) .
C28 N8 C24 C25 -0.6(10) .
C29 N9 C33 C32 -0.6(9) .
C29 C30 C31 C32 -0.8(9) .
C29 C30 C31 C36 180.0(6) .
C30 C31 C32 C33 -0.4(9) .
C30 C31 C36 N11 -157.3(5) .
C30 C31 C36 N12 24.8(8) .
C31 C32 C33 N9 1.1(9) .
C32 C31 C36 N11 23.5(8) .
C32 C31 C36 N12 -154.4(6) .
C33 N9 C29 C30 -0.7(10) .
C34 N10 C35 N11 -5.1(8) .
C34 N10 C35 C26 176.1(5) .
C34 N12 C36 N11 -4.2(8) .
C34 N12 C36 C31 173.5(5) .
C34 C21 C22 C23 177.5(7) .
C35 N10 C34 N12 2.7(9) .
C35 N10 C34 C21 -179.5(5) .
C35 N11 C36 N12 2.2(8) .
C35 N11 C36 C31 -175.6(5) .
C35 C26 C27 C28 176.7(7) .
C36 N11 C35 N10 2.9(8) .
C36 N11 C35 C26 -178.3(5) .
C36 N12 C34 N10 1.6(9) .
C36 N12 C34 C21 -176.2(5) .
C36 C31 C32 C33 178.9(5) .
C37 C38 C39 C40 12(10) .
C37 C42 C43 C44 3(8) .
C38 C37 C42 C41 2(11) .
C38 C37 C42 C43 -177(6) .
C38 C39 C40 C41 -16(10) .
C39 C40 C41 C42 13(7) .
C40 C41 C42 C37 -6(8) .
C40 C41 C42 C43 173(4) .
C41 C42 C43 C44 -176(4) .
C42 C37 C38 C39 -6(10) .
C42 C43 C44 C45 -178(6) .
C43 C44 C45 C46 170(4) .
C43 C44 C45 C50 -1(7) .
C44 C45 C46 C47 179(4) .
C44 C45 C50 C49 -171(6) .
C45 C46 C47 C48 0(8) .
C46 C45 C50 C49 17(8) .
C46 C47 C48 C49 2(13) .
C47 C48 C49 C50 6(13) .
C48 C49 C50 C45 -15(9) .
C50 C45 C46 C47 -9(7) .
C37A C38A C39A C40A -15(10) .
C37A C42A C43A C44A 3(8) .
C38A C37A C42A C41A 6(9) .
C38A C37A C42A C43A 171(6) .
C38A C39A C40A C41A 5(12) .
C39A C40A C41A C42A 12(10) .
C40A C41A C42A C37A -17(9) .
C40A C41A C42A C43A 176(6) .
C41A C42A C43A C44A 168(5) .
C42A C37A C38A C39A 10(9) .
C42A C43A C44A C45A 174(7) .
C43A C44A C45A C46A -178(5) .
C43A C44A C45A C50A 1(9) .
C44A C45A C46A C47A -173(6) .
C44A C45A C50A C49A 174(7) .
C45A C46A C47A C48A -8(10) .
C46A C45A C50A C49A -7(10) .
C46A C47A C48A C49A 8(16) .
C47A C48A C49A C50A -7(17) .
C48A C49A C50A C45A 6(12) .
C50A C45A C46A C47A 8(9) .
C51 C52 C53 C54 8(4) .
C51 C56 C57 C58 1(4) .
C52 C51 C56 C55 -3(4) .
C52 C51 C56 C57 -180(2) .
C52 C53 C54 C55 -10(4) .
C53 C54 C55 C56 5(3) .
C54 C55 C56 C51 2(3) .
C54 C55 C56 C57 178.6(16) .
C55 C56 C57 C58 -175.4(19) .
C56 C51 C52 C53 -2(4) .
C56 C57 C58 C59 -179.3(17) .
C57 C58 C59 C60 171(2) .
C57 C58 C59 C64 -15(3) .
C58 C59 C60 C61 178(2) .
C58 C59 C64 C63 175.4(18) .
C59 C60 C61 C62 6(4) .
C60 C59 C64 C63 -11(3) .
C60 C61 C62 C63 -10(4) .
C61 C62 C63 C64 3(4) .
C62 C63 C64 C59 7(3) .
C64 C59 C60 C61 4(3) .
C65 C66 C67 C68 -7(3) .
C65 C70 C71 C72 -6(7) .
C66 C65 C70 C69 -3(4) .
C66 C65 C70 C71 166(3) .
C66 C67 C68 C69 9(3) .
C67 C68 C69 C70 -7(3) .
C68 C69 C70 C65 4(3) .
C68 C69 C70 C71 -166(3) .
C69 C70 C71 C72 163(5) .
C70 C65 C66 C67 4(3) .
C70 C71 C72 C73 166(3) .
C71 C72 C73 C74 160(5) .
C71 C72 C73 C78 -13(7) .
C72 C73 C74 C75 -164(3) .
C72 C73 C78 C77 177(3) .
C73 C74 C75 C76 -18(5) .
C74 C73 C78 C77 4(5) .
C74 C75 C76 C77 19(6) .
C75 C76 C77 C78 -7(7) .
C76 C77 C78 C73 -5(5) .
C78 C73 C74 C75 9(5) .
C65A C66A C67A C68A -14(12) .
C65A C70A C71A C72A 19(16) .
C66A C65A C70A C69A -17(11) .
C66A C65A C70A C71A 156(15) .
C66A C67A C68A C69A 10(17) .
C67A C68A C69A C70A -9(18) .
C68A C69A C70A C65A 12(13) .
C68A C69A C70A C71A -162(14) .
C69A C70A C71A C72A -168(9) .
C70A C65A C66A C67A 18(11) .
C70A C71A C72A C73A 174(23) .
C71A C72A C73A C74A 176(10) .
C71A C72A C73A C78A -1(19) .
C72A C73A C74A C75A -174(17) .
C72A C73A C78A C77A -173(14) .
C73A C74A C75A C76A -6(22) .
C74A C73A C78A C77A 9(15) .
C74A C75A C76A C77A -5(22) .
C75A C76A C77A C78A 18(15) .
C76A C77A C78A C73A -19(11) .
C78A C73A C74A C75A 4(18) .
