#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/01/2310150.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310150
loop_
_publ_author_name
'Ramadhar, Timothy R.'
'Zheng, Shao-Liang'
'Chen, Yu-Sheng'
'Clardy, Jon'
_publ_section_title
;
 Analysis of rapidly synthesized guest-filled porous complexes with
 synchrotron radiation: practical guidelines for the crystalline sponge
 method
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053273314019573
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety
'C36 H24 I6 N12 Zn3, 1.26(C15 H18), 0.7(C H Cl3)'
_chemical_formula_sum            'C55.61 H47.39 Cl2.1 I6 N12 Zn3'
_chemical_formula_weight         1915.66
_chemical_name_systematic
;
 ?
;
_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_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.8570(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.936(3)
_cell_length_b                   14.9785(13)
_cell_length_c                   30.825(3)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.252
_cell_measurement_theta_min      2.259
_cell_volume                     15726(2)
_computing_cell_refinement       'SAINT 8.32B (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 v2014.3 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.32B (Bruker-AXS, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL XT-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41321
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            91818
_diffrn_reflns_theta_full        14.355
_diffrn_reflns_theta_max         14.265
_diffrn_reflns_theta_min         0.863
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.6987
_exptl_absorpt_correction_T_min  0.5380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1617 before and 0.0687 after correction. The Ratio of minimum to maximum transmission is 0.7700. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       prism
_exptl_crystal_F_000             7270
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.279
_refine_diff_density_min         -1.912
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         13364
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0852
_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)+(0.0800P)²+550.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2392
_reflns_number_gt                12388
_reflns_number_total             13364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pc5042sup1.cif
_cod_data_source_block           guaiazulene_a
_cod_original_formula_sum        'C55.61 H47.39 Cl2.10 I6 N12 Zn3'
_cod_database_code               2310150
_cod_database_fobs_code          2310150
#BEGIN Tags that were not found in dictionaries:
_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_min   0.469
_shelx_estimated_absorpt_t_max   0.814
_shelxl_version_number           201.4
#END Tags that were not found in dictionaries
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3529(3) 0.4150(6) 0.8318(3) 0.037(2) Uani d 1 . .
H H1 0.3469 0.3559 0.8392 0.044 Uiso calc 1 . .
C C2 0.3268(3) 0.4596(6) 0.7984(3) 0.0347(19) Uani d 1 . .
H H2 0.3032 0.4315 0.7833 0.042 Uiso calc 1 . .
C C3 0.3356(3) 0.5457(6) 0.7872(3) 0.0326(19) Uani d 1 . .
C C4 0.3704(4) 0.5832(7) 0.8104(5) 0.063(4) Uani d 1 . .
H H4 0.3774 0.6423 0.8041 0.076 Uiso calc 1 . .
C C5 0.3949(4) 0.5334(8) 0.8428(4) 0.063(4) Uani d 1 . .
H H5 0.4192 0.5587 0.8577 0.076 Uiso calc 1 . .
C C6 0.3094(3) 0.5969(6) 0.7515(3) 0.0293(18) Uani d 1 . .
C C7 0.2562(3) 0.6045(6) 0.6963(3) 0.0332(19) Uani d 1 . .
C C8 0.2928(3) 0.7271(6) 0.7165(3) 0.0310(18) Uani d 1 . .
C C9 0.1703(4) 0.5528(8) 0.6027(4) 0.063(4) Uani d 1 . .
H H9 0.1543 0.5821 0.5778 0.076 Uiso calc 1 . .
C C10 0.1988(4) 0.6008(7) 0.6295(4) 0.056(3) Uani d 1 . .
H H10 0.2025 0.6620 0.6235 0.068 Uiso calc 1 . .
C C11 0.2228(3) 0.5592(6) 0.6662(3) 0.0339(19) Uani d 1 . .
C C12 0.2151(3) 0.4699(7) 0.6736(4) 0.043(2) Uani d 1 . .
H H12 0.2301 0.4387 0.6985 0.051 Uiso calc 1 . .
C C13 0.1846(3) 0.4274(7) 0.6436(4) 0.045(2) Uani d 1 . .
H H13 0.1792 0.3666 0.6487 0.055 Uiso calc 1 . .
C C14 0.3348(4) 0.9558(7) 0.7416(4) 0.052(3) Uani d 1 . .
H H14 0.3561 0.9825 0.7621 0.063 Uiso calc 1 . .
C C15 0.3306(3) 0.8636(7) 0.7423(4) 0.047(2) Uani d 1 . .
H H15 0.3491 0.8280 0.7622 0.056 Uiso calc 1 . .
C C16 0.2990(3) 0.8247(6) 0.7136(3) 0.0323(18) Uani d 1 . .
C C17 0.2729(3) 0.8795(7) 0.6848(4) 0.044(2) Uani d 1 . .
H H17 0.2509 0.8555 0.6643 0.052 Uiso calc 1 . .
C C18 0.2801(4) 0.9709(7) 0.6871(4) 0.049(3) Uani d 1 . .
H H18 0.2619 1.0087 0.6681 0.059 Uiso calc 1 . .
C C19 0.3451(3) 1.2201(6) 0.6379(4) 0.042(2) Uani d 1 . .
H H19 0.3205 1.2498 0.6330 0.051 Uiso calc 1 . .
C C20 0.3699(3) 1.2378(6) 0.6098(3) 0.036(2) Uani d 1 . .
H H20 0.3629 1.2809 0.5867 0.043 Uiso calc 1 . .
C C21 0.4052(3) 1.1920(6) 0.6154(3) 0.0326(19) Uani d 1 . .
C C22 0.4146(3) 1.1333(8) 0.6511(4) 0.048(2) Uani d 1 . .
H H22 0.4389 1.1020 0.6568 0.057 Uiso calc 1 . .
C C23 0.3892(3) 1.1213(7) 0.6772(4) 0.046(2) Uani d 1 . .
H H23 0.3961 1.0805 0.7013 0.056 Uiso calc 1 . .
C C24 0.4319(2) 1.2066(6) 0.5845(3) 0.0289(17) Uani d 1 . .
C C25 0.4505(2) 1.2867(6) 0.5310(3) 0.0266(17) Uani d 1 . .
C C26 0.4816(3) 1.1584(6) 0.5553(3) 0.0307(18) Uani d 1 . .
C C27 0.5537(4) 0.9717(11) 0.5870(5) 0.076(4) Uani d 1 . .
H H27 0.5601 0.9270 0.6094 0.091 Uiso calc 1 . .
C C28 0.5238(4) 1.0309(11) 0.5888(5) 0.076(4) Uani d 1 . .
H H28 0.5110 1.0296 0.6129 0.092 Uiso calc 1 . .
C C29 0.5129(3) 1.0930(7) 0.5542(3) 0.036(2) Uani d 1 . .
C C30 0.5321(3) 1.0911(7) 0.5197(3) 0.041(2) Uani d 1 . .
H H30 0.5245 1.1306 0.4952 0.049 Uiso calc 1 . .
C C31 0.5623(3) 1.0312(7) 0.5210(4) 0.044(2) Uani d 1 . .
H H31 0.5752 1.0301 0.4969 0.053 Uiso calc 1 . .
C C32 0.4143(3) 1.4995(7) 0.4734(4) 0.045(2) Uani d 1 . .
H H32 0.3935 1.5407 0.4726 0.054 Uiso calc 1 . .
C C33 0.4174(3) 1.4263(7) 0.5009(3) 0.041(2) Uani d 1 . .
H H33 0.3987 1.4172 0.5186 0.049 Uiso calc 1 . .
C C34 0.4472(2) 1.3671(6) 0.5027(3) 0.0286(17) Uani d 1 . .
C C35 0.4747(3) 1.3830(6) 0.4771(3) 0.0344(19) Uani d 1 . .
H H35 0.4962 1.3438 0.4782 0.041 Uiso calc 1 . .
C C36 0.4697(3) 1.4566(7) 0.4502(3) 0.036(2) Uani d 1 . .
H H36 0.4884 1.4674 0.4326 0.043 Uiso calc 1 . .
N N1 0.3860(3) 0.4522(5) 0.8539(3) 0.0401(19) Uani d 1 . .
N N2 0.2783(2) 0.5555(5) 0.7276(2) 0.0300(15) Uani d 1 . .
N N3 0.2612(2) 0.6908(5) 0.6888(2) 0.0340(17) Uani d 1 . .
N N4 0.3187(2) 0.6830(5) 0.7469(3) 0.0328(16) Uani d 1 . .
N N5 0.1633(2) 0.4676(6) 0.6089(3) 0.046(2) Uani d 1 . .
N N6 0.3104(3) 1.0084(5) 0.7136(3) 0.0407(19) Uani d 1 . .
N N7 0.3545(3) 1.1630(5) 0.6715(3) 0.0430(19) Uani d 1 . .
N N8 0.4596(2) 1.1446(5) 0.5852(2) 0.0316(16) Uani d 1 . .
N N9 0.4257(2) 1.2781(5) 0.5583(2) 0.0291(15) Uani d 1 . .
N N10 0.4780(2) 1.2271(5) 0.5273(2) 0.0297(15) Uani d 1 . .
N N11 0.5739(3) 0.9752(7) 0.5545(3) 0.053(2) Uani d 1 . .
N N12 0.4401(2) 1.5142(5) 0.4474(3) 0.0343(16) Uani d 1 . .
Zn Zn1_a 0.31520(14) 1.1467(5) 0.7127(2) 0.0380(10) Uani d 0.595(4) A 1
I I1_a 0.24911(9) 1.2203(2) 0.68216(12) 0.0521(7) Uani d 0.595(4) A 1
I I2_a 0.35704(11) 1.1871(2) 0.78856(12) 0.0644(8) Uani d 0.595(4) A 1
Zn Zn1A_b 0.3267(2) 1.1432(8) 0.7223(3) 0.0380(10) Uani d 0.405(4) A 2
I I1A_b 0.26206(13) 1.2287(3) 0.69690(17) 0.0521(7) Uani d 0.405(4) A 2
I I2A_b 0.37262(15) 1.1702(4) 0.79693(19) 0.0644(8) Uani d 0.405(4) A 2
Zn Zn2_a 0.6246(2) 0.8994(5) 0.5593(3) 0.0494(8) Uani d 0.725(13) B 1
I I3_a 0.61381(15) 0.75222(19) 0.59602(14) 0.0667(9) Uani d 0.725(13) B 1
I I4_a 0.64923(9) 0.9195(4) 0.48833(15) 0.0674(10) Uani d 0.725(13) B 1
Zn Zn2A_b 0.6215(6) 0.8898(13) 0.5659(7) 0.0494(8) Uani d 0.275(13) B 2
I I3A_b 0.6031(3) 0.7506(6) 0.6033(4) 0.0667(9) Uani d 0.275(13) B 2
I I4A_b 0.6487(3) 0.8906(7) 0.4972(3) 0.0674(10) Uani d 0.275(13) B 2
Zn Zn3_a 0.42905(6) 1.61541(12) 0.39990(6) 0.0342(4) Uani d 0.873(5) C 1
I I5_a 0.39564(7) 1.73902(7) 0.43378(4) 0.0595(5) Uani d 0.873(5) C 1
I I6_a 0.48766(6) 1.63123(12) 0.36464(4) 0.0551(5) Uani d 0.873(5) C 1
Zn Zn3A_b 0.4175(5) 1.6203(11) 0.4059(5) 0.0342(4) Uani d 0.127(5) C 2
I I5A_b 0.3782(5) 1.7326(6) 0.4381(3) 0.0595(5) Uani d 0.127(5) C 2
I I6A_b 0.4738(4) 1.6558(8) 0.3695(3) 0.0551(5) Uani d 0.127(5) C 2
C C37_a 0.3318(5) 0.5140(11) 0.5869(5) 0.066(5) Uani d 0.813(11) D 1
C C38_a 0.3235(6) 0.5550(13) 0.5438(6) 0.076(5) Uani d 0.813(11) D 1
H H38_a 0.2994 0.5528 0.5222 0.091 Uiso calc 0.813(11) D 1
C C39_a 0.3572(7) 0.5982(15) 0.5397(7) 0.091(7) Uani d 0.813(11) D 1
H H39_a 0.3594 0.6328 0.5145 0.109 Uiso calc 0.813(11) D 1
C C40_a 0.3893(6) 0.5846(13) 0.5785(7) 0.084(6) Uani d 0.813(11) D 1
C C41_a 0.3731(5) 0.5326(10) 0.6081(6) 0.062(4) Uani d 0.813(11) D 1
C C42_a 0.3942(5) 0.5059(10) 0.6502(6) 0.060(4) Uani d 0.813(11) D 1
H H42_a 0.4213 0.5215 0.6562 0.072 Uiso calc 0.813(11) D 1
C C43_a 0.3831(5) 0.4607(10) 0.6848(5) 0.058(4) Uani d 0.813(11) D 1
C C44_a 0.3453(4) 0.4294(9) 0.6820(5) 0.048(3) Uani d 0.813(11) D 1
H H44_a 0.3415 0.4008 0.7082 0.057 Uiso calc 0.813(11) D 1
C C45_a 0.3114(4) 0.4323(9) 0.6471(5) 0.048(3) Uani d 0.813(11) D 1
H H45_a 0.2891 0.4049 0.6544 0.057 Uiso calc 0.813(11) D 1
C C46_a 0.3043(5) 0.4665(11) 0.6053(5) 0.063(4) Uani d 0.813(11) D 1
C C47_a 0.2641(5) 0.4549(16) 0.5733(6) 0.079(6) Uani d 0.813(11) D 1
H H47A_a 0.2540 0.5134 0.5618 0.119 Uiso calc 0.813(11) D 1
H H47B_a 0.2457 0.4274 0.5891 0.119 Uiso calc 0.813(11) D 1
H H47C_a 0.2669 0.4165 0.5484 0.119 Uiso calc 0.813(11) D 1
C C48_a 0.4123(5) 0.4395(12) 0.7268(6) 0.066(4) Uani d 0.813(11) D 1
H H48_a 0.3969 0.4245 0.7495 0.079 Uiso calc 0.813(11) D 1
C C49_a 0.4392(7) 0.5234(14) 0.7458(7) 0.090(6) Uani d 0.813(11) D 1
H H49A_a 0.4606 0.5288 0.7302 0.135 Uiso calc 0.813(11) D 1
H H49B_a 0.4501 0.5151 0.7777 0.135 Uiso calc 0.813(11) D 1
H H49C_a 0.4232 0.5779 0.7412 0.135 Uiso calc 0.813(11) D 1
C C50_a 0.4357(6) 0.3556(14) 0.7209(6) 0.080(5) Uani d 0.813(11) D 1
H H50A_a 0.4176 0.3081 0.7076 0.120 Uiso calc 0.813(11) D 1
H H50B_a 0.4510 0.3360 0.7499 0.120 Uiso calc 0.813(11) D 1
H H50C_a 0.4535 0.3691 0.7013 0.120 Uiso calc 0.813(11) D 1
C C51_a 0.4316(7) 0.6233(19) 0.5863(12) 0.132(12) Uani d 0.813(11) D 1
H H51A_a 0.4343 0.6577 0.5601 0.199 Uiso calc 0.813(11) D 1
H H51B_a 0.4507 0.5743 0.5912 0.199 Uiso calc 0.813(11) D 1
H H51C_a 0.4364 0.6624 0.6124 0.199 Uiso calc 0.813(11) D 1
Cl Cl1_a 0.7611(2) 0.5965(8) 0.5658(4) 0.090(3) Uani d 0.522(10) E 1
Cl Cl2_a 0.6893(2) 0.5217(6) 0.5831(4) 0.086(3) Uani d 0.522(10) E 1
Cl Cl3_a 0.6844(3) 0.6640(7) 0.5174(4) 0.108(4) Uani d 0.522(10) E 1
C C52_a 0.7118(4) 0.6183(16) 0.5679(8) 0.097(12) Uani d 0.522(10) E 1
H H52_a 0.7122 0.6638 0.5917 0.116 Uiso calc 0.522(10) E 1
C C53_b 0.2665(9) 0.616(2) 0.4344(13) 0.099(8) Uani d 0.448(14) F 2
C C54_b 0.3045(9) 0.581(2) 0.4341(17) 0.113(12) Uani d 0.448(14) F 2
H H54_b 0.3284 0.6136 0.4383 0.136 Uiso calc 0.448(14) F 2
C C55_b 0.2994(12) 0.491(3) 0.426(2) 0.108(13) Uani d 0.448(14) F 2
H H55_b 0.3183 0.4535 0.4179 0.130 Uiso calc 0.448(14) F 2
C C56_b 0.2611(10) 0.460(2) 0.4329(15) 0.106(10) Uani d 0.448(14) F 2
C C57_b 0.2397(8) 0.539(2) 0.4337(14) 0.104(9) Uani d 0.448(14) F 2
C C58_b 0.1985(9) 0.547(3) 0.4210(17) 0.121(13) Uani d 0.448(14) F 2
H H58_b 0.1850 0.4912 0.4169 0.146 Uiso calc 0.448(14) F 2
C C59_b 0.1744(8) 0.621(3) 0.4134(15) 0.125(10) Uani d 0.448(14) F 2
C C60_b 0.1868(11) 0.710(3) 0.413(3) 0.17(2) Uani d 0.448(14) F 2
H H60_b 0.1665 0.7506 0.3998 0.204 Uiso calc 0.448(14) F 2
C C61_b 0.2243(10) 0.751(2) 0.4278(19) 0.132(15) Uani d 0.448(14) F 2
H H61_b 0.2250 0.8146 0.4295 0.159 Uiso calc 0.448(14) F 2
C C62_b 0.2592(9) 0.7070(19) 0.4401(9) 0.087(7) Uani d 0.448(14) F 2
C C63_b 0.2884(14) 0.780(3) 0.459(2) 0.140(18) Uani d 0.448(14) F 2
H H63A_b 0.2790 0.8373 0.4445 0.210 Uiso calc 0.448(14) F 2
H H63B_b 0.3140 0.7660 0.4521 0.210 Uiso calc 0.448(14) F 2
H H63C_b 0.2911 0.7848 0.4908 0.210 Uiso calc 0.448(14) F 2
C C64_b 0.1320(10) 0.595(3) 0.4050(12) 0.119(10) Uani d 0.448(14) F 2
H H64_b 0.1305 0.5281 0.4067 0.143 Uiso calc 0.448(14) F 2
C C65_b 0.1105(13) 0.637(4) 0.4412(15) 0.087(14) Uani d 0.448(14) F 2
H H65A_b 0.1303 0.6614 0.4660 0.130 Uiso calc 0.448(14) F 2
H H65B_b 0.0957 0.5898 0.4525 0.130 Uiso calc 0.448(14) F 2
H H65C_b 0.0926 0.6840 0.4274 0.130 Uiso calc 0.448(14) F 2
C C66_b 0.1116(11) 0.624(4) 0.3576(12) 0.115(13) Uani d 0.448(14) F 2
H H66A_b 0.1178 0.6870 0.3533 0.173 Uiso calc 0.448(14) F 2
H H66B_b 0.0832 0.6173 0.3534 0.173 Uiso calc 0.448(14) F 2
H H66C_b 0.1210 0.5872 0.3358 0.173 Uiso calc 0.448(14) F 2
C C67_b 0.2491(15) 0.362(3) 0.440(2) 0.107(15) Uani d 0.448(14) F 2
H H67A_b 0.2530 0.3255 0.4148 0.160 Uiso calc 0.448(14) F 2
H H67B_b 0.2213 0.3604 0.4412 0.160 Uiso calc 0.448(14) F 2
H H67C_b 0.2653 0.3391 0.4676 0.160 Uiso calc 0.448(14) F 2
Cl Cl4_a 0.5591(7) 0.0908(13) 0.3519(8) 0.099(9) Uani d 0.178(9) G 1
Cl Cl5_a 0.6022(8) 0.1585(19) 0.4363(6) 0.065(7) Uani d 0.178(9) G 1
Cl Cl6_a 0.6465(7) 0.0691(19) 0.3785(7) 0.096(9) Uani d 0.178(9) G 1
C C68_a 0.6014(6) 0.077(3) 0.3950(9) 0.057(14) Uani d 0.178(9) G 1
H H68_a 0.5979 0.0185 0.4093 0.069 Uiso calc 0.178(9) G 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 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'
Cl Cl 0.0550 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -1.9020 0.6860 '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 0.2600 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 C1 H1 . . 118.9
N1 C1 H1 . . 118.9
N1 C1 C2 . . 122.2(9)
C1 C2 H2 . . 120.4
C3 C2 C1 . . 119.2(9)
C3 C2 H2 . . 120.4
C2 C3 C6 . . 122.1(8)
C4 C3 C2 . . 117.8(9)
C4 C3 C6 . . 120.1(9)
C3 C4 H4 . . 120.5
C5 C4 C3 . . 119.1(10)
C5 C4 H4 . . 120.5
C4 C5 H5 . . 118.6
N1 C5 C4 . . 122.8(10)
N1 C5 H5 . . 118.6
N2 C6 C3 . . 117.8(8)
N2 C6 N4 . . 125.3(8)
N4 C6 C3 . . 116.8(8)
N2 C7 C11 . . 117.1(8)
N2 C7 N3 . . 126.2(9)
N3 C7 C11 . . 116.7(8)
N3 C8 C16 . . 118.0(8)
N4 C8 C16 . . 116.6(8)
N4 C8 N3 . . 125.4(8)
C10 C9 H9 . . 118.0
N5 C9 H9 . . 118.0
N5 C9 C10 . . 124.0(10)
C9 C10 H10 . . 120.5
C9 C10 C11 . . 119.1(10)
C11 C10 H10 . . 120.5
C10 C11 C7 . . 123.3(9)
C12 C11 C7 . . 119.4(8)
C12 C11 C10 . . 117.3(9)
C11 C12 H12 . . 120.8
C11 C12 C13 . . 118.4(9)
C13 C12 H12 . . 120.8
C12 C13 H13 . . 118.6
N5 C13 C12 . . 122.9(10)
N5 C13 H13 . . 118.6
C15 C14 H14 . . 118.5
N6 C14 H14 . . 118.5
N6 C14 C15 . . 123.0(11)
C14 C15 H15 . . 120.6
C16 C15 C14 . . 118.8(10)
C16 C15 H15 . . 120.6
C15 C16 C8 . . 118.9(8)
C15 C16 C17 . . 118.4(9)
C17 C16 C8 . . 122.5(9)
C16 C17 H17 . . 121.1
C16 C17 C18 . . 117.7(10)
C18 C17 H17 . . 121.1
C17 C18 H18 . . 117.8
N6 C18 C17 . . 124.4(10)
N6 C18 H18 . . 117.8
C20 C19 H19 . . 118.9
N7 C19 H19 . . 118.9
N7 C19 C20 . . 122.1(10)
C19 C20 H20 . . 120.3
C19 C20 C21 . . 119.3(9)
C21 C20 H20 . . 120.3
C20 C21 C22 . . 117.4(9)
C20 C21 C24 . . 120.8(8)
C22 C21 C24 . . 121.7(9)
C21 C22 H22 . . 120.4
C23 C22 C21 . . 119.3(10)
C23 C22 H22 . . 120.4
C22 C23 H23 . . 118.0
C22 C23 N7 . . 124.1(10)
N7 C23 H23 . . 118.0
N8 C24 C21 . . 116.2(8)
N9 C24 C21 . . 117.6(8)
N9 C24 N8 . . 126.2(8)
N9 C25 C34 . . 118.2(7)
N10 C25 C34 . . 117.3(8)
N10 C25 N9 . . 124.5(8)
N8 C26 C29 . . 117.2(8)
N10 C26 C29 . . 117.4(8)
N10 C26 N8 . . 125.4(8)
C28 C27 H27 . . 119.0
N11 C27 H27 . . 119.0
N11 C27 C28 . . 122.0(13)
C27 C28 H28 . . 120.8
C27 C28 C29 . . 118.4(13)
C29 C28 H28 . . 120.8
C28 C29 C26 . . 120.0(10)
C30 C29 C26 . . 121.5(9)
C30 C29 C28 . . 118.5(10)
C29 C30 H30 . . 120.3
C29 C30 C31 . . 119.5(10)
C31 C30 H30 . . 120.3
C30 C31 H31 . . 118.9
N11 C31 C30 . . 122.3(10)
N11 C31 H31 . . 118.9
C33 C32 H32 . . 119.1
N12 C32 H32 . . 119.1
N12 C32 C33 . . 121.7(9)
C32 C33 H33 . . 120.0
C34 C33 C32 . . 120.0(9)
C34 C33 H33 . . 120.0
C33 C34 C25 . . 121.1(8)
C33 C34 C35 . . 118.9(8)
C35 C34 C25 . . 120.1(8)
C34 C35 H35 . . 120.9
C36 C35 C34 . . 118.2(9)
C36 C35 H35 . . 120.9
C35 C36 H36 . . 118.3
N12 C36 C35 . . 123.5(9)
N12 C36 H36 . . 118.3
C1 N1 Zn3_a . 6_576 124.0(7)
C1 N1 Zn3A_b . 6_576 115.8(8)
C5 N1 C1 . . 118.9(8)
C5 N1 Zn3_a . 6_576 116.6(7)
C5 N1 Zn3A_b . 6_576 125.1(8)
C7 N2 C6 . . 114.9(8)
C7 N3 C8 . . 113.6(8)
C8 N4 C6 . . 114.2(8)
C9 N5 Zn2_a . 3_445 118.7(7)
C9 N5 Zn2A_b . 3_445 124.8(8)
C13 N5 C9 . . 118.3(9)
C13 N5 Zn2_a . 3_445 122.5(7)
C13 N5 Zn2A_b . 3_445 116.9(8)
C14 N6 Zn1_a . . 123.8(8)
C14 N6 Zn1A_b . . 111.7(7)
C18 N6 C14 . . 117.6(9)
C18 N6 Zn1_a . . 118.4(7)
C18 N6 Zn1A_b . . 130.6(7)
C19 N7 C23 . . 117.7(9)
C19 N7 Zn1_a . . 117.9(7)
C19 N7 Zn1A_b . . 128.0(8)
C23 N7 Zn1_a . . 124.4(7)
C23 N7 Zn1A_b . . 113.7(7)
C24 N8 C26 . . 113.9(8)
C24 N9 C25 . . 114.6(7)
C26 N10 C25 . . 115.2(8)
C27 N11 Zn2_a . . 120.3(8)
C27 N11 Zn2A_b . . 112.7(9)
C31 N11 C27 . . 119.0(9)
C31 N11 Zn2_a . . 120.6(8)
C31 N11 Zn2A_b . . 128.3(9)
C32 N12 Zn3_a . . 119.6(6)
C32 N12 Zn3A_b . . 106.2(8)
C36 N12 C32 . . 117.7(8)
C36 N12 Zn3_a . . 122.4(6)
C36 N12 Zn3A_b . . 135.6(8)
N6 Zn1_a N7 . . 101.0(4)
N6 Zn1_a I1_a . . 111.6(3)
N6 Zn1_a I2_a . . 104.9(3)
N7 Zn1_a I1_a . . 113.0(4)
N7 Zn1_a I2_a . . 102.2(3)
I2_a Zn1_a I1_a . . 121.8(3)
N6 Zn1A_b I1A_b . . 104.2(4)
N6 Zn1A_b I2A_b . . 111.7(5)
N7 Zn1A_b N6 . . 101.8(6)
N7 Zn1A_b I1A_b . . 103.3(5)
N7 Zn1A_b I2A_b . . 111.2(5)
I2A_b Zn1A_b I1A_b . . 122.4(5)
N5 Zn2_a N11 3 . 100.9(5)
N5 Zn2_a I3_a 3 . 103.6(4)
N5 Zn2_a I4_a 3 . 106.7(4)
N11 Zn2_a I3_a . . 107.3(4)
N11 Zn2_a I4_a . . 108.7(4)
I4_a Zn2_a I3_a . . 126.7(3)
N5 Zn2A_b I3A_b 3 . 112.4(9)
N5 Zn2A_b I4A_b 3 . 101.0(8)
N11 Zn2A_b N5 . 3 100.6(10)
N11 Zn2A_b I3A_b . . 108.1(8)
N11 Zn2A_b I4A_b . . 107.3(8)
I4A_b Zn2A_b I3A_b . . 124.8(9)
N1 Zn3_a I5_a 6_575 . 107.8(3)
N1 Zn3_a I6_a 6_575 . 106.4(3)
N12 Zn3_a N1 . 6_575 96.7(3)
N12 Zn3_a I5_a . . 105.8(2)
N12 Zn3_a I6_a . . 109.2(2)
I6_a Zn3_a I5_a . . 126.78(8)
N1 Zn3A_b N12 6_575 . 98.1(7)
N1 Zn3A_b I5A_b 6_575 . 114.8(7)
N1 Zn3A_b I6A_b 6_575 . 95.8(6)
N12 Zn3A_b I5A_b . . 115.7(7)
N12 Zn3A_b I6A_b . . 102.0(7)
I5A_b Zn3A_b I6A_b . . 125.6(7)
C38_a C37_a C41_a . . 107.8(15)
C46_a C37_a C38_a . . 125.0(18)
C46_a C37_a C41_a . . 127.1(15)
C37_a C38_a H38_a . . 126.7
C39_a C38_a C37_a . . 106.6(18)
C39_a C38_a H38_a . . 126.7
C38_a C39_a H39_a . . 123.9
C38_a C39_a C40_a . . 112.1(16)
C40_a C39_a H39_a . . 123.9
C39_a C40_a C51_a . . 127.1(19)
C41_a C40_a C39_a . . 105.2(17)
C41_a C40_a C51_a . . 128(2)
C40_a C41_a C37_a . . 108.2(16)
C42_a C41_a C37_a . . 128.2(14)
C42_a C41_a C40_a . . 123.6(17)
C41_a C42_a H42_a . . 113.9
C43_a C42_a C41_a . . 132.2(16)
C43_a C42_a H42_a . . 113.9
C42_a C43_a C48_a . . 121.0(15)
C44_a C43_a C42_a . . 122.8(15)
C44_a C43_a C48_a . . 116.1(13)
C43_a C44_a H44_a . . 114.2
C43_a C44_a C45_a . . 131.6(14)
C45_a C44_a H44_a . . 114.2
C44_a C45_a H45_a . . 113.6
C46_a C45_a C44_a . . 132.7(14)
C46_a C45_a H45_a . . 113.6
C37_a C46_a C47_a . . 113.8(15)
C45_a C46_a C37_a . . 125.2(16)
C45_a C46_a C47_a . . 121.0(15)
C46_a C47_a H47A_a . . 109.5
C46_a C47_a H47B_a . . 109.5
C46_a C47_a H47C_a . . 109.5
H47A_a C47_a H47B_a . . 109.5
H47A_a C47_a H47C_a . . 109.5
H47B_a C47_a H47C_a . . 109.5
C43_a C48_a H48_a . . 106.5
C43_a C48_a C49_a . . 112.5(15)
C43_a C48_a C50_a . . 110.6(13)
C49_a C48_a H48_a . . 106.5
C50_a C48_a H48_a . . 106.5
C50_a C48_a C49_a . . 113.8(16)
C48_a C49_a H49A_a . . 109.5
C48_a C49_a H49B_a . . 109.5
C48_a C49_a H49C_a . . 109.5
H49A_a C49_a H49B_a . . 109.5
H49A_a C49_a H49C_a . . 109.5
H49B_a C49_a H49C_a . . 109.5
C48_a C50_a H50A_a . . 109.5
C48_a C50_a H50B_a . . 109.5
C48_a C50_a H50C_a . . 109.5
H50A_a C50_a H50B_a . . 109.5
H50A_a C50_a H50C_a . . 109.5
H50B_a C50_a H50C_a . . 109.5
C40_a C51_a H51A_a . . 109.5
C40_a C51_a H51B_a . . 109.5
C40_a C51_a H51C_a . . 109.5
H51A_a C51_a H51B_a . . 109.5
H51A_a C51_a H51C_a . . 109.5
H51B_a C51_a H51C_a . . 109.5
Cl1_a C52_a Cl3_a . . 112.3(12)
Cl1_a C52_a H52_a . . 107.3
Cl2_a C52_a Cl1_a . . 110.8(11)
Cl2_a C52_a Cl3_a . . 111.4(12)
Cl2_a C52_a H52_a . . 107.3
Cl3_a C52_a H52_a . . 107.3
C54_b C53_b C57_b . . 108(2)
C62_b C53_b C54_b . . 123(3)
C62_b C53_b C57_b . . 128(2)
C53_b C54_b H54_b . . 127.1
C55_b C54_b C53_b . . 106(2)
C55_b C54_b H54_b . . 127.1
C54_b C55_b H55_b . . 124.1
C54_b C55_b C56_b . . 112(2)
C56_b C55_b H55_b . . 124.1
C55_b C56_b C67_b . . 127(3)
C57_b C56_b C55_b . . 104(2)
C57_b C56_b C67_b . . 129(3)
C56_b C57_b C53_b . . 108(2)
C56_b C57_b C58_b . . 125(3)
C58_b C57_b C53_b . . 123(2)
C57_b C58_b H58_b . . 114.6
C59_b C58_b C57_b . . 131(3)
C59_b C58_b H58_b . . 114.6
C58_b C59_b C60_b . . 126(3)
C58_b C59_b C64_b . . 111(3)
C60_b C59_b C64_b . . 123(3)
C59_b C60_b H60_b . . 114.0
C59_b C60_b C61_b . . 132(3)
C61_b C60_b H60_b . . 114.0
C60_b C61_b H61_b . . 117.3
C62_b C61_b C60_b . . 125(3)
C62_b C61_b H61_b . . 117.3
C53_b C62_b C63_b . . 128(3)
C61_b C62_b C53_b . . 128(3)
C61_b C62_b C63_b . . 104(3)
C62_b C63_b H63A_b . . 109.5
C62_b C63_b H63B_b . . 109.5
C62_b C63_b H63C_b . . 109.5
H63A_b C63_b H63B_b . . 109.5
H63A_b C63_b H63C_b . . 109.5
H63B_b C63_b H63C_b . . 109.5
C59_b C64_b H64_b . . 108.4
C59_b C64_b C65_b . . 112(2)
C59_b C64_b C66_b . . 108(2)
C65_b C64_b H64_b . . 108.4
C66_b C64_b H64_b . . 108.4
C66_b C64_b C65_b . . 111(3)
C64_b C65_b H65A_b . . 109.5
C64_b C65_b H65B_b . . 109.5
C64_b C65_b H65C_b . . 109.5
H65A_b C65_b H65B_b . . 109.5
H65A_b C65_b H65C_b . . 109.5
H65B_b C65_b H65C_b . . 109.5
C64_b C66_b H66A_b . . 109.5
C64_b C66_b H66B_b . . 109.5
C64_b C66_b H66C_b . . 109.5
H66A_b C66_b H66B_b . . 109.5
H66A_b C66_b H66C_b . . 109.5
H66B_b C66_b H66C_b . . 109.5
C56_b C67_b H67A_b . . 109.5
C56_b C67_b H67B_b . . 109.5
C56_b C67_b H67C_b . . 109.5
H67A_b C67_b H67B_b . . 109.5
H67A_b C67_b H67C_b . . 109.5
H67B_b C67_b H67C_b . . 109.5
Cl4_a C68_a Cl6_a . . 116(2)
Cl4_a C68_a H68_a . . 105.8
Cl5_a C68_a Cl4_a . . 109.8(19)
Cl5_a C68_a Cl6_a . . 112.4(18)
Cl5_a C68_a H68_a . . 105.8
Cl6_a C68_a H68_a . . 105.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 H1 . 0.9500
C1 C2 . 1.387(13)
C1 N1 . 1.326(13)
C2 H2 . 0.9500
C2 C3 . 1.387(13)
C3 C4 . 1.385(14)
C3 C6 . 1.480(12)
C4 H4 . 0.9500
C4 C5 . 1.380(15)
C5 H5 . 0.9500
C5 N1 . 1.319(14)
C6 N2 . 1.323(12)
C6 N4 . 1.345(12)
C7 C11 . 1.484(13)
C7 N2 . 1.317(12)
C7 N3 . 1.332(12)
C8 C16 . 1.483(13)
C8 N3 . 1.350(12)
C8 N4 . 1.326(12)
C9 H9 . 0.9500
C9 C10 . 1.352(16)
C9 N5 . 1.322(16)
C10 H10 . 0.9500
C10 C11 . 1.395(14)
C11 C12 . 1.394(14)
C12 H12 . 0.9500
C12 C13 . 1.397(14)
C13 H13 . 0.9500
C13 N5 . 1.307(14)
C14 H14 . 0.9500
C14 C15 . 1.390(15)
C14 N6 . 1.330(15)
C15 H15 . 0.9500
C15 C16 . 1.382(14)
C16 C17 . 1.389(13)
C17 H17 . 0.9500
C17 C18 . 1.391(15)
C18 H18 . 0.9500
C18 N6 . 1.310(15)
C19 H19 . 0.9500
C19 C20 . 1.381(14)
C19 N7 . 1.327(14)
C20 H20 . 0.9500
C20 C21 . 1.387(13)
C21 C22 . 1.389(14)
C21 C24 . 1.492(13)
C22 H22 . 0.9500
C22 C23 . 1.337(16)
C23 H23 . 0.9500
C23 N7 . 1.338(15)
C24 N8 . 1.335(12)
C24 N9 . 1.329(12)
C25 C34 . 1.476(12)
C25 N9 . 1.344(11)
C25 N10 . 1.336(11)
C26 C29 . 1.475(13)
C26 N8 . 1.342(12)
C26 N10 . 1.332(12)
C27 H27 . 0.9500
C27 C28 . 1.378(18)
C27 N11 . 1.351(18)
C28 H28 . 0.9500
C28 C29 . 1.404(16)
C29 C30 . 1.378(14)
C30 H30 . 0.9500
C30 C31 . 1.379(14)
C31 H31 . 0.9500
C31 N11 . 1.323(15)
C32 H32 . 0.9500
C32 C33 . 1.376(14)
C32 N12 . 1.349(13)
C33 H33 . 0.9500
C33 C34 . 1.359(13)
C34 C35 . 1.394(13)
C35 H35 . 0.9500
C35 C36 . 1.367(14)
C36 H36 . 0.9500
C36 N12 . 1.337(13)
N1 Zn3_a 6_576 2.086(8)
N1 Zn3A_b 6_576 2.044(17)
N5 Zn2_a 3_445 2.072(13)
N5 Zn2A_b 3_445 2.10(3)
N6 Zn1_a . 2.079(11)
N6 Zn1A_b . 2.098(14)
N7 Zn1_a . 2.084(11)
N7 Zn1A_b . 2.040(15)
N11 Zn2_a . 2.080(10)
N11 Zn2A_b . 2.065(16)
N12 Zn3_a . 2.082(8)
N12 Zn3A_b . 2.080(18)
Zn1_a I1_a . 2.543(5)
Zn1_a I2_a . 2.539(6)
Zn1A_b I1A_b . 2.563(9)
Zn1A_b I2A_b . 2.527(10)
Zn2_a N5 3 2.072(13)
Zn2_a I3_a . 2.544(5)
Zn2_a I4_a . 2.541(5)
Zn2A_b N5 3 2.10(3)
Zn2A_b I3A_b . 2.534(14)
Zn2A_b I4A_b . 2.507(14)
Zn3_a N1 6_575 2.086(8)
Zn3_a I5_a . 2.534(2)
Zn3_a I6_a . 2.5337(16)
Zn3A_b N1 6_575 2.044(17)
Zn3A_b I5A_b . 2.514(17)
Zn3A_b I6A_b . 2.528(15)
C37_a C38_a . 1.43(2)
C37_a C41_a . 1.47(2)
C37_a C46_a . 1.41(2)
C38_a H38_a . 0.9500
C38_a C39_a . 1.38(3)
C39_a H39_a . 0.9500
C39_a C40_a . 1.46(3)
C40_a C41_a . 1.41(2)
C40_a C51_a . 1.56(3)
C41_a C42_a . 1.40(2)
C42_a H42_a . 0.9500
C42_a C43_a . 1.39(2)
C43_a C44_a . 1.39(2)
C43_a C48_a . 1.49(2)
C44_a H44_a . 0.9500
C44_a C45_a . 1.41(2)
C45_a H45_a . 0.9500
C45_a C46_a . 1.36(2)
C46_a C47_a . 1.54(2)
C47_a H47A_a . 0.9800
C47_a H47B_a . 0.9800
C47_a H47C_a . 0.9800
C48_a H48_a . 1.0000
C48_a C49_a . 1.60(2)
C48_a C50_a . 1.53(3)
C49_a H49A_a . 0.9800
C49_a H49B_a . 0.9800
C49_a H49C_a . 0.9800
C50_a H50A_a . 0.9800
C50_a H50B_a . 0.9800
C50_a H50C_a . 0.9800
C51_a H51A_a . 0.9800
C51_a H51B_a . 0.9800
C51_a H51C_a . 0.9800
Cl1_a C52_a . 1.766(15)
Cl2_a C52_a . 1.760(16)
Cl3_a C52_a . 1.772(16)
C52_a H52_a . 1.0000
C53_b C54_b . 1.43(3)
C53_b C57_b . 1.48(3)
C53_b C62_b . 1.41(3)
C54_b H54_b . 0.9500
C54_b C55_b . 1.37(3)
C55_b H55_b . 0.9500
C55_b C56_b . 1.47(3)
C56_b C57_b . 1.40(3)
C56_b C67_b . 1.56(4)
C57_b C58_b . 1.41(3)
C58_b H58_b . 0.9500
C58_b C59_b . 1.39(3)
C59_b C60_b . 1.40(3)
C59_b C64_b . 1.50(3)
C60_b H60_b . 0.9500
C60_b C61_b . 1.43(3)
C61_b H61_b . 0.9500
C61_b C62_b . 1.37(3)
C62_b C63_b . 1.52(3)
C63_b H63A_b . 0.9800
C63_b H63B_b . 0.9800
C63_b H63C_b . 0.9800
C64_b H64_b . 1.0000
C64_b C65_b . 1.60(3)
C64_b C66_b . 1.54(3)
C65_b H65A_b . 0.9800
C65_b H65B_b . 0.9800
C65_b H65C_b . 0.9800
C66_b H66A_b . 0.9800
C66_b H66B_b . 0.9800
C66_b H66C_b . 0.9800
C67_b H67A_b . 0.9800
C67_b H67B_b . 0.9800
C67_b H67C_b . 0.9800
Cl4_a C68_a . 1.764(18)
Cl5_a C68_a . 1.760(18)
Cl6_a C68_a . 1.766(18)
C68_a H68_a . 1.0000
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_site_symmetry_4
_geom_torsion
C1 C2 C3 C4 . -0.1(15)
C1 C2 C3 C6 . 179.3(9)
C2 C1 N1 C5 . -1.8(16)
C2 C1 N1 Zn3_a 6_576 -173.5(7)
C2 C1 N1 Zn3A_b 6_576 174.2(9)
C2 C3 C4 C5 . 1(2)
C2 C3 C6 N2 . -5.4(13)
C2 C3 C6 N4 . 172.7(8)
C3 C4 C5 N1 . -2(2)
C3 C6 N2 C7 . -179.8(8)
C3 C6 N4 C8 . -175.8(8)
C4 C3 C6 N2 . 174.1(11)
C4 C3 C6 N4 . -7.9(14)
C4 C5 N1 C1 . 3(2)
C4 C5 N1 Zn3_a 6_576 175.1(12)
C4 C5 N1 Zn3A_b 6_576 -172.8(13)
C6 C3 C4 C5 . -178.4(12)
C7 C11 C12 C13 . -177.0(9)
C8 C16 C17 C18 . 175.5(9)
C9 C10 C11 C7 . 176.6(12)
C9 C10 C11 C12 . -1.6(18)
C10 C9 N5 C13 . 1(2)
C10 C9 N5 Zn2_a 3_445 -170.4(12)
C10 C9 N5 Zn2A_b 3_445 -176.3(12)
C10 C11 C12 C13 . 1.3(15)
C11 C7 N2 C6 . 175.1(8)
C11 C7 N3 C8 . -178.1(8)
C11 C12 C13 N5 . 0.3(17)
C12 C13 N5 C9 . -1.7(18)
C12 C13 N5 Zn2_a 3_445 169.7(9)
C12 C13 N5 Zn2A_b 3_445 176.2(10)
C14 C15 C16 C8 . -175.6(10)
C14 C15 C16 C17 . 0.6(16)
C15 C14 N6 C18 . 3.3(17)
C15 C14 N6 Zn1_a . 178.6(9)
C15 C14 N6 Zn1A_b . -179.4(10)
C15 C16 C17 C18 . -0.6(15)
C16 C8 N3 C7 . -174.6(8)
C16 C8 N4 C6 . 173.1(8)
C16 C17 C18 N6 . 2.0(17)
C17 C18 N6 C14 . -3.3(17)
C17 C18 N6 Zn1_a . -178.9(9)
C17 C18 N6 Zn1A_b . 180.0(9)
C19 C20 C21 C22 . -3.2(14)
C19 C20 C21 C24 . 177.4(9)
C20 C19 N7 C23 . -0.9(15)
C20 C19 N7 Zn1_a . 177.6(8)
C20 C19 N7 Zn1A_b . 168.9(8)
C20 C21 C22 C23 . 2.1(16)
C20 C21 C24 N8 . -163.3(8)
C20 C21 C24 N9 . 15.2(12)
C21 C22 C23 N7 . -0.4(18)
C21 C24 N8 C26 . 176.8(7)
C21 C24 N9 C25 . -179.3(7)
C22 C21 C24 N8 . 17.4(13)
C22 C21 C24 N9 . -164.1(9)
C22 C23 N7 C19 . -0.3(17)
C22 C23 N7 Zn1_a . -178.7(9)
C22 C23 N7 Zn1A_b . -171.6(10)
C24 C21 C22 C23 . -178.5(10)
C25 C34 C35 C36 . 177.8(8)
C26 C29 C30 C31 . 177.4(9)
C27 C28 C29 C26 . -179.0(14)
C27 C28 C29 C30 . 1(2)
C28 C27 N11 C31 . -7(2)
C28 C27 N11 Zn2_a . 169.3(14)
C28 C27 N11 Zn2A_b . 171.9(16)
C28 C29 C30 C31 . -2.7(16)
C29 C26 N8 C24 . 179.7(7)
C29 C26 N10 C25 . -176.9(7)
C29 C30 C31 N11 . -0.4(16)
C30 C31 N11 C27 . 5.2(17)
C30 C31 N11 Zn2_a . -171.1(8)
C30 C31 N11 Zn2A_b . -173.4(12)
C32 C33 C34 C25 . -178.2(9)
C32 C33 C34 C35 . 1.4(15)
C33 C32 N12 C36 . -2.1(15)
C33 C32 N12 Zn3_a . 171.1(8)
C33 C32 N12 Zn3A_b . 171.4(10)
C33 C34 C35 C36 . -1.8(13)
C34 C25 N9 C24 . -176.3(7)
C34 C25 N10 C26 . 176.1(7)
C34 C35 C36 N12 . 0.3(14)
C35 C36 N12 C32 . 1.7(14)
C35 C36 N12 Zn3_a . -171.3(7)
C35 C36 N12 Zn3A_b . -169.4(9)
N1 C1 C2 C3 . 0.5(15)
N2 C6 N4 C8 . 2.1(13)
N2 C7 C11 C10 . -174.8(10)
N2 C7 C11 C12 . 3.4(13)
N2 C7 N3 C8 . 1.2(13)
N3 C7 C11 C10 . 4.5(14)
N3 C7 C11 C12 . -177.3(9)
N3 C7 N2 C6 . -4.1(13)
N3 C8 C16 C15 . 178.4(9)
N3 C8 C16 C17 . 2.4(14)
N3 C8 N4 C6 . -5.5(13)
N4 C6 N2 C7 . 2.3(13)
N4 C8 C16 C15 . -0.4(13)
N4 C8 C16 C17 . -176.4(9)
N4 C8 N3 C7 . 4.1(13)
N5 C9 C10 C11 . 0(2)
N6 C14 C15 C16 . -2.0(18)
N7 C19 C20 C21 . 2.7(15)
N8 C24 N9 C25 . -1.0(12)
N8 C26 C29 C28 . -12.5(15)
N8 C26 C29 C30 . 167.4(9)
N8 C26 N10 C25 . 1.5(12)
N9 C24 N8 C26 . -1.5(12)
N9 C25 C34 C33 . -6.5(12)
N9 C25 C34 C35 . 173.9(8)
N9 C25 N10 C26 . -4.4(12)
N10 C25 C34 C33 . 173.0(8)
N10 C25 C34 C35 . -6.6(11)
N10 C25 N9 C24 . 4.2(12)
N10 C26 C29 C28 . 166.0(11)
N10 C26 C29 C30 . -14.1(13)
N10 C26 N8 C24 . 1.3(12)
N11 C27 C28 C29 . 4(3)
N12 C32 C33 C34 . 0.6(16)
C37_a C38_a C39_a C40_a . 2(2)
C37_a C41_a C42_a C43_a . -5(3)
C38_a C37_a C41_a C40_a . 0.6(18)
C38_a C37_a C41_a C42_a . -179.9(16)
C38_a C37_a C46_a C45_a . -175.7(15)
C38_a C37_a C46_a C47_a . 5(2)
C38_a C39_a C40_a C41_a . -2(2)
C38_a C39_a C40_a C51_a . -179(2)
C39_a C40_a C41_a C37_a . 0.8(19)
C39_a C40_a C41_a C42_a . -178.7(16)
C40_a C41_a C42_a C43_a . 174.9(17)
C41_a C37_a C38_a C39_a . -1.9(19)
C41_a C37_a C46_a C45_a . 3(3)
C41_a C37_a C46_a C47_a . -176.9(15)
C41_a C42_a C43_a C44_a . 2(3)
C41_a C42_a C43_a C48_a . 179.3(16)
C42_a C43_a C44_a C45_a . 1(2)
C42_a C43_a C48_a C49_a . 47(2)
C42_a C43_a C48_a C50_a . -81.3(19)
C43_a C44_a C45_a C46_a . 0(3)
C44_a C43_a C48_a C49_a . -135.6(15)
C44_a C43_a C48_a C50_a . 95.9(16)
C44_a C45_a C46_a C37_a . -3(3)
C44_a C45_a C46_a C47_a . 176.6(15)
C46_a C37_a C38_a C39_a . 176.8(16)
C46_a C37_a C41_a C40_a . -178.0(16)
C46_a C37_a C41_a C42_a . 2(3)
C48_a C43_a C44_a C45_a . -175.9(14)
C51_a C40_a C41_a C37_a . 178(2)
C51_a C40_a C41_a C42_a . -1(3)
C53_b C54_b C55_b C56_b . -15(6)
C53_b C57_b C58_b C59_b . -11(8)
C54_b C53_b C57_b C56_b . 0(5)
C54_b C53_b C57_b C58_b . -161(4)
C54_b C53_b C62_b C61_b . 158(5)
C54_b C53_b C62_b C63_b . -18(6)
C54_b C55_b C56_b C57_b . 15(6)
C54_b C55_b C56_b C67_b . -162(5)
C55_b C56_b C57_b C53_b . -8(5)
C55_b C56_b C57_b C58_b . 152(5)
C56_b C57_b C58_b C59_b . -168(5)
C57_b C53_b C54_b C55_b . 9(5)
C57_b C53_b C62_b C61_b . -30(6)
C57_b C53_b C62_b C63_b . 154(5)
C57_b C58_b C59_b C60_b . 7(10)
C57_b C58_b C59_b C64_b . -174(5)
C58_b C59_b C60_b C61_b . -15(12)
C58_b C59_b C64_b C65_b . 119(4)
C58_b C59_b C64_b C66_b . -118(4)
C59_b C60_b C61_b C62_b . 12(13)
C60_b C59_b C64_b C65_b . -62(6)
C60_b C59_b C64_b C66_b . 61(6)
C60_b C61_b C62_b C53_b . 10(9)
C60_b C61_b C62_b C63_b . -173(6)
C62_b C53_b C54_b C55_b . -178(4)
C62_b C53_b C57_b C56_b . -173(4)
C62_b C53_b C57_b C58_b . 27(7)
C64_b C59_b C60_b C61_b . 166(7)
C67_b C56_b C57_b C53_b . 169(5)
C67_b C56_b C57_b C58_b . -31(8)
