#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/01/2310149.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_2310149
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_coeditor_code           PC5042
_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, 2.44(C10 H12 O)'
_chemical_formula_sum            'C60.41 H53.29 I6 N12 O2.44 Zn3'
_chemical_formula_weight         1943.90
_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                 103.4150(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.346(2)
_cell_length_b                   15.1140(9)
_cell_length_c                   32.5502(19)
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.245
_cell_measurement_theta_min      2.233
_cell_volume                     16436.0(17)
_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      100.0
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.960
_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     0.41317
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            118509
_diffrn_reflns_theta_full        14.353
_diffrn_reflns_theta_max         14.252
_diffrn_reflns_theta_min         0.709
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1148 before and 0.0878 after correction. The Ratio of minimum to maximum transmission is 0.8892. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       prism
_exptl_crystal_F_000             7418
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.545
_refine_diff_density_min         -2.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         13986
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0690
_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)+(0.1800P)²+250.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2588
_reflns_number_gt                12328
_reflns_number_total             13986
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pc5042sup1.cif
_cod_data_source_block           transanethole_a
_cod_original_cell_volume        16436.1(17)
_cod_database_code               2310149
_cod_database_fobs_code          2310149
#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   0.752
_shelx_estimated_absorpt_t_max   0.906
_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 0.5312(2) 0.5468(5) 0.5470(2) 0.0278(15) Uani d 1 . .
H H1 0.5107 0.5384 0.5619 0.033 Uiso calc 1 . .
C C2 0.5278(2) 0.6162(5) 0.5191(2) 0.0265(15) Uani d 1 . .
H H2 0.5052 0.6541 0.5143 0.032 Uiso calc 1 . .
C C3 0.5579(2) 0.6302(5) 0.4980(2) 0.0231(14) Uani d 1 . .
C C4 0.5894(2) 0.5704(5) 0.5039(2) 0.0289(15) Uani d 1 . .
H H4 0.6099 0.5769 0.4889 0.035 Uiso calc 1 . .
C C5 0.5904(2) 0.5014(5) 0.5319(2) 0.0305(16) Uani d 1 . .
H H5 0.6118 0.4602 0.5357 0.037 Uiso calc 1 . .
C C6 0.5559(2) 0.7081(5) 0.4694(2) 0.0234(14) Uani d 1 . .
C C7 0.5235(2) 0.8323(5) 0.4427(2) 0.0266(15) Uani d 1 . .
C C8 0.5754(2) 0.7811(5) 0.4180(2) 0.0284(15) Uani d 1 . .
C C9 0.6673(3) 0.7956(5) 0.3744(3) 0.0358(17) Uani d 1 . .
H H9 0.6951 0.7829 0.3832 0.043 Uiso calc 1 . .
C C10 0.6429(2) 0.7770(5) 0.4013(3) 0.0318(16) Uani d 1 . .
H H10 0.6539 0.7520 0.4282 0.038 Uiso calc 1 . .
C C11 0.6024(2) 0.7945(5) 0.3893(3) 0.0332(17) Uani d 1 . .
C C12 0.5870(3) 0.8308(9) 0.3490(3) 0.056(3) Uani d 1 . .
H H12 0.5594 0.8450 0.3396 0.067 Uiso calc 1 . .
C C13 0.6138(4) 0.8450(8) 0.3236(3) 0.060(3) Uani d 1 . .
H H13 0.6034 0.8658 0.2957 0.072 Uiso calc 1 . .
C C14 0.4507(4) 1.0176(10) 0.4119(4) 0.077(4) Uani d 1 . .
H H14 0.4437 1.0590 0.3895 0.092 Uiso calc 1 . .
C C15 0.4823(3) 0.9621(9) 0.4124(4) 0.066(3) Uani d 1 . .
H H15 0.4976 0.9680 0.3918 0.080 Uiso calc 1 . .
C C16 0.4916(2) 0.8982(5) 0.4427(2) 0.0275(15) Uani d 1 . .
C C17 0.4711(3) 0.8994(6) 0.4743(3) 0.0377(19) Uani d 1 . .
H H17 0.4780 0.8591 0.4973 0.045 Uiso calc 1 . .
C C18 0.4404(2) 0.9590(5) 0.4727(3) 0.0345(17) Uani d 1 . .
H H18 0.4265 0.9592 0.4948 0.041 Uiso calc 1 . .
C C19 0.3356(2) 0.9441(5) 0.3894(3) 0.0351(18) Uani d 1 . .
H H19 0.3545 0.9120 0.4100 0.042 Uiso calc 1 . .
C C20 0.3064(2) 0.8975(5) 0.3622(2) 0.0327(17) Uani d 1 . .
H H20 0.3054 0.8348 0.3640 0.039 Uiso calc 1 . .
C C21 0.2783(2) 0.9427(5) 0.3323(2) 0.0245(14) Uani d 1 . .
C C22 0.2818(3) 1.0341(5) 0.3305(3) 0.041(2) Uani d 1 . .
H H22 0.2636 1.0675 0.3099 0.049 Uiso calc 1 . .
C C23 0.3122(3) 1.0754(5) 0.3593(3) 0.044(2) Uani d 1 . .
H H23 0.3141 1.1380 0.3582 0.053 Uiso calc 1 . .
C C24 0.2454(2) 0.8947(5) 0.3031(2) 0.0239(14) Uani d 1 . .
C C25 0.2100(2) 0.7712(5) 0.2828(2) 0.0253(15) Uani d 1 . .
C C26 0.1921(2) 0.8983(5) 0.2471(2) 0.0277(16) Uani d 1 . .
C C27 0.1453(3) 1.0770(5) 0.1712(3) 0.0376(19) Uani d 1 . .
H H27 0.1503 1.1371 0.1656 0.045 Uiso calc 1 . .
C C28 0.1715(2) 1.0341(5) 0.2037(3) 0.0352(18) Uani d 1 . .
H H28 0.1939 1.0647 0.2201 0.042 Uiso calc 1 . .
C C29 0.1650(2) 0.9481(5) 0.2122(2) 0.0287(16) Uani d 1 . .
C C30 0.1330(4) 0.9061(6) 0.1871(4) 0.064(4) Uani d 1 . .
H H30 0.1283 0.8453 0.1914 0.077 Uiso calc 1 . .
C C31 0.1077(3) 0.9526(6) 0.1553(4) 0.061(3) Uani d 1 . .
H H31 0.0853 0.9227 0.1384 0.073 Uiso calc 1 . .
C C32 0.1742(4) 0.5386(7) 0.2607(3) 0.060(3) Uani d 1 . .
H H32 0.1564 0.5073 0.2388 0.072 Uiso calc 1 . .
C C33 0.1775(4) 0.6286(6) 0.2562(3) 0.060(3) Uani d 1 . .
H H33 0.1617 0.6586 0.2324 0.072 Uiso calc 1 . .
C C34 0.2042(2) 0.6737(5) 0.2870(2) 0.0253(14) Uani d 1 . .
C C35 0.2255(3) 0.6258(6) 0.3205(3) 0.0401(19) Uani d 1 . .
H H35 0.2443 0.6544 0.3425 0.048 Uiso calc 1 . .
C C36 0.2196(3) 0.5367(6) 0.3222(3) 0.045(2) Uani d 1 . .
H H36 0.2347 0.5046 0.3456 0.054 Uiso calc 1 . .
N N1 0.6530(2) 0.8314(5) 0.3358(3) 0.0418(17) Uani d 1 . .
N N2 0.56229(18) 0.4904(4) 0.55409(18) 0.0262(13) Uani d 1 . .
N N3 0.42972(19) 1.0166(5) 0.4409(2) 0.0345(15) Uani d 1 . .
N N4 0.58204(18) 0.7140(4) 0.44474(19) 0.0259(12) Uani d 1 . .
N N5 0.52723(18) 0.7666(4) 0.4712(2) 0.0255(12) Uani d 1 . .
N N6 0.54561(18) 0.8410(5) 0.4141(2) 0.0315(14) Uani d 1 . .
N N7 0.33910(19) 1.0321(4) 0.3886(2) 0.0300(13) Uani d 1 . .
N N8 0.22245(19) 0.9432(4) 0.27151(19) 0.0267(13) Uani d 1 . .
N N9 0.24058(18) 0.8092(4) 0.30995(18) 0.0236(12) Uani d 1 . .
N N10 0.18432(19) 0.8125(4) 0.25132(19) 0.0262(13) Uani d 1 . .
N N11 0.1940(2) 0.4935(4) 0.2930(2) 0.0358(15) Uani d 1 . .
N N12 0.1131(2) 1.0369(4) 0.1474(2) 0.0343(15) Uani d 1 . .
Zn Zn1_a 0.69042(4) 0.85601(7) 0.29590(4) 0.0329(3) Uani d 0.8391(15) A 1
I I1_a 0.65240(4) 0.80487(6) 0.22347(3) 0.0594(3) Uani d 0.8391(15) A 1
I I2_a 0.75902(3) 0.79230(6) 0.32775(4) 0.0573(3) Uani d 0.8391(15) A 1
Zn Zn1A_b 0.6730(2) 0.8560(4) 0.2804(2) 0.0329(3) Uani d 0.1609(15) A 2
I I1A_b 0.6260(2) 0.8294(3) 0.20838(16) 0.0594(3) Uani d 0.1609(15) A 2
I I2A_b 0.73899(17) 0.7724(3) 0.3025(2) 0.0573(3) Uani d 0.1609(15) A 2
Zn Zn2_a 0.5751(4) 0.3919(9) 0.6022(6) 0.0251(8) Uani d 0.371(8) B 1
I I3_a 0.6045(2) 0.2614(4) 0.57142(15) 0.0403(6) Uani d 0.371(8) B 1
I I4_a 0.51204(18) 0.3753(4) 0.6298(2) 0.0386(6) Uani d 0.371(8) B 1
Zn Zn2A_b 0.5682(2) 0.4003(5) 0.6018(3) 0.0251(8) Uani d 0.629(8) B 2
I I3A_b 0.60473(11) 0.2646(2) 0.58410(14) 0.0403(6) Uani d 0.629(8) B 2
I I4A_b 0.50434(12) 0.3943(3) 0.62818(13) 0.0386(6) Uani d 0.629(8) B 2
Zn Zn3_a 0.38031(2) 1.09641(6) 0.43487(3) 0.0309(2) Uani d 0.35(2) C 1
I I5_a 0.3974(3) 1.2353(5) 0.3987(3) 0.0423(9) Uani d 0.35(2) C 1
I I6_a 0.3551(5) 1.0683(9) 0.5015(4) 0.0398(8) Uani d 0.35(2) C 1
Zn Zn3A_b 0.38031(2) 1.09641(6) 0.43487(3) 0.0309(2) Uani d 0.65(2) C 2
I I5A_b 0.39277(18) 1.2461(4) 0.4059(2) 0.0423(9) Uani d 0.65(2) C 2
I I6A_b 0.3583(3) 1.0826(6) 0.5038(2) 0.0398(8) Uani d 0.65(2) C 2
C C37_a 0.7400(6) 0.1430(10) 0.5540(5) 0.076(5) Uani d 0.823(11) D 1
H H37A_a 0.7447 0.1199 0.5274 0.114 Uiso calc 0.823(11) D 1
H H37B_a 0.7121 0.1323 0.5550 0.114 Uiso calc 0.823(11) D 1
H H37C_a 0.7579 0.1131 0.5778 0.114 Uiso calc 0.823(11) D 1
C C38_a 0.7488(5) 0.2468(10) 0.5567(5) 0.067(4) Uani d 0.823(11) D 1
H H38_a 0.7734 0.2673 0.5516 0.081 Uiso calc 0.823(11) D 1
C C39_a 0.7256(4) 0.3013(8) 0.5651(4) 0.053(3) Uani d 0.823(11) D 1
H H39_a 0.7016 0.2795 0.5712 0.064 Uiso calc 0.823(11) D 1
C C40_a 0.7316(3) 0.4002(7) 0.5667(3) 0.047(3) Uani d 0.823(11) D 1
C C41_a 0.7017(3) 0.4491(7) 0.5745(3) 0.047(3) Uani d 0.823(11) D 1
H H41_a 0.6793 0.4211 0.5815 0.057 Uiso calc 0.823(11) D 1
C C42_a 0.7035(3) 0.5444(8) 0.5725(4) 0.052(3) Uani d 0.823(11) D 1
H H42_a 0.6826 0.5798 0.5785 0.062 Uiso calc 0.823(11) D 1
C C43_a 0.7354(3) 0.5821(7) 0.5618(4) 0.051(3) Uani d 0.823(11) D 1
C C44_a 0.7667(3) 0.5333(8) 0.5559(4) 0.052(3) Uani d 0.823(11) D 1
H H44_a 0.7896 0.5612 0.5501 0.062 Uiso calc 0.823(11) D 1
C C45_a 0.7646(3) 0.4393(7) 0.5586(4) 0.050(3) Uani d 0.823(11) D 1
H H45_a 0.7863 0.4040 0.5546 0.060 Uiso calc 0.823(11) D 1
C C46_a 0.7037(5) 0.7251(13) 0.5505(9) 0.109(8) Uani d 0.823(11) D 1
H H46A_a 0.6815 0.6947 0.5312 0.164 Uiso calc 0.823(11) D 1
H H46B_a 0.7084 0.7823 0.5383 0.164 Uiso calc 0.823(11) D 1
H H46C_a 0.6969 0.7345 0.5778 0.164 Uiso calc 0.823(11) D 1
O O1_a 0.7396(3) 0.6713(6) 0.5564(4) 0.074(3) Uani d 0.823(11) D 1
C C47_a 0.2817(6) 0.4001(15) 0.5532(8) 0.109(7) Uani d 0.803(12) E 1
H H47A_a 0.2764 0.3578 0.5298 0.164 Uiso calc 0.803(12) E 1
H H47B_a 0.2564 0.4269 0.5561 0.164 Uiso calc 0.803(12) E 1
H H47C_a 0.2942 0.3693 0.5795 0.164 Uiso calc 0.803(12) E 1
C C48_a 0.3117(5) 0.4772(14) 0.5440(6) 0.097(5) Uani d 0.803(12) E 1
H H48_a 0.3035 0.5157 0.5205 0.117 Uiso calc 0.803(12) E 1
C C49_a 0.3443(4) 0.4847(11) 0.5672(5) 0.087(4) Uani d 0.803(12) E 1
H H49_a 0.3535 0.4424 0.5889 0.105 Uiso calc 0.803(12) E 1
C C50_a 0.3708(5) 0.5631(12) 0.5615(5) 0.098(4) Uani d 0.803(12) E 1
C C55_a 0.3575(4) 0.6271(11) 0.5342(4) 0.079(4) Uani d 0.803(12) E 1
H H55_a 0.3316 0.6241 0.5158 0.095 Uiso calc 0.803(12) E 1
C C54_a 0.3835(6) 0.7017(15) 0.5332(7) 0.120(7) Uani d 0.803(12) E 1
H H54_a 0.3744 0.7505 0.5151 0.145 Uiso calc 0.803(12) E 1
C C53_a 0.4205(5) 0.7014(13) 0.5579(5) 0.102(5) Uani d 0.803(12) E 1
C C52_a 0.4335(6) 0.6339(14) 0.5844(6) 0.120(5) Uani d 0.803(12) E 1
H H52_a 0.4601 0.6349 0.6012 0.144 Uiso calc 0.803(12) E 1
C C51_a 0.4075(4) 0.5588(13) 0.5880(4) 0.099(4) Uani d 0.803(12) E 1
H H51_a 0.4156 0.5113 0.6072 0.119 Uiso calc 0.803(12) E 1
C C56_a 0.4794(7) 0.790(3) 0.5864(7) 0.138(10) Uani d 0.803(12) E 1
H H56A_a 0.4727 0.8196 0.6106 0.206 Uiso calc 0.803(12) E 1
H H56B_a 0.4980 0.8268 0.5752 0.206 Uiso calc 0.803(12) E 1
H H56C_a 0.4918 0.7326 0.5953 0.206 Uiso calc 0.803(12) E 1
O O2_a 0.4439(6) 0.7766(16) 0.5544(5) 0.151(7) Uani d 0.803(12) E 1
C C57_a 0.6252(17) 0.5944(19) 0.2897(13) 0.24(2) Uani d 0.815(13) F 1
H H57A_a 0.6302 0.6284 0.3161 0.366 Uiso calc 0.815(13) F 1
H H57B_a 0.6006 0.6155 0.2706 0.366 Uiso calc 0.815(13) F 1
H H57C_a 0.6477 0.6020 0.2763 0.366 Uiso calc 0.815(13) F 1
C C58_a 0.6206(11) 0.493(2) 0.2998(10) 0.187(11) Uani d 0.815(13) F 1
H H58_a 0.5950 0.4697 0.2864 0.225 Uiso calc 0.815(13) F 1
C C59_a 0.6414(9) 0.4389(13) 0.3200(8) 0.156(8) Uani d 0.815(13) F 1
H H59_a 0.6673 0.4571 0.3349 0.187 Uiso calc 0.815(13) F 1
C C60_a 0.6300(6) 0.3417(13) 0.3242(6) 0.114(5) Uani d 0.815(13) F 1
C C65_a 0.6024(7) 0.2993(12) 0.2951(7) 0.121(7) Uani d 0.815(13) F 1
H H65_a 0.5860 0.3287 0.2715 0.145 Uiso calc 0.815(13) F 1
C C64_a 0.5991(9) 0.2040(13) 0.3023(6) 0.130(10) Uani d 0.815(13) F 1
H H64_a 0.5847 0.1672 0.2803 0.156 Uiso calc 0.815(13) F 1
C C63_a 0.6167(5) 0.1684(10) 0.3401(4) 0.074(4) Uani d 0.815(13) F 1
C C62_a 0.6430(6) 0.2145(12) 0.3690(5) 0.099(5) Uani d 0.815(13) F 1
H H62_a 0.6557 0.1890 0.3954 0.118 Uiso calc 0.815(13) F 1
C C61_a 0.6513(6) 0.3041(11) 0.3587(6) 0.107(5) Uani d 0.815(13) F 1
H H61_a 0.6723 0.3362 0.3768 0.128 Uiso calc 0.815(13) F 1
C C66_a 0.6200(9) 0.0473(16) 0.3897(6) 0.128(10) Uani d 0.815(13) F 1
H H66A_a 0.6478 0.0264 0.3956 0.191 Uiso calc 0.815(13) F 1
H H66B_a 0.6024 -0.0017 0.3931 0.191 Uiso calc 0.815(13) F 1
H H66C_a 0.6176 0.0949 0.4094 0.191 Uiso calc 0.815(13) F 1
O O3_a 0.6087(5) 0.0801(9) 0.3472(4) 0.114(6) Uani d 0.815(13) F 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'
I I -1.9030 0.6860 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2600 0.5360 '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 . . 118.8
N2 C1 H1 . . 118.8
N2 C1 C2 . . 122.4(7)
C1 C2 H2 . . 120.4
C1 C2 C3 . . 119.2(7)
C3 C2 H2 . . 120.4
C2 C3 C4 . . 118.7(7)
C2 C3 C6 . . 119.9(6)
C4 C3 C6 . . 121.4(7)
C3 C4 H4 . . 120.6
C5 C4 C3 . . 118.8(7)
C5 C4 H4 . . 120.6
C4 C5 H5 . . 118.7
N2 C5 C4 . . 122.5(7)
N2 C5 H5 . . 118.7
N4 C6 C3 . . 119.1(6)
N5 C6 C3 . . 115.0(6)
N5 C6 N4 . . 126.0(7)
N5 C7 C16 . . 116.8(7)
N6 C7 C16 . . 118.3(7)
N6 C7 N5 . . 124.9(7)
N4 C8 C11 . . 118.9(7)
N4 C8 N6 . . 126.1(7)
N6 C8 C11 . . 115.0(7)
C10 C9 H9 . . 119.1
N1 C9 H9 . . 119.1
N1 C9 C10 . . 121.9(8)
C9 C10 H10 . . 119.8
C9 C10 C11 . . 120.4(8)
C11 C10 H10 . . 119.8
C10 C11 C8 . . 122.5(7)
C10 C11 C12 . . 118.4(8)
C12 C11 C8 . . 119.1(8)
C11 C12 H12 . . 121.4
C13 C12 C11 . . 117.1(9)
C13 C12 H12 . . 121.4
C12 C13 H13 . . 117.8
N1 C13 C12 . . 124.3(9)
N1 C13 H13 . . 117.8
C15 C14 H14 . . 118.3
N3 C14 H14 . . 118.3
N3 C14 C15 . . 123.4(9)
C14 C15 H15 . . 120.1
C16 C15 C14 . . 119.8(9)
C16 C15 H15 . . 120.1
C15 C16 C7 . . 121.8(8)
C15 C16 C17 . . 117.1(8)
C17 C16 C7 . . 121.1(7)
C16 C17 H17 . . 120.0
C16 C17 C18 . . 120.0(8)
C18 C17 H17 . . 120.0
C17 C18 H18 . . 119.2
N3 C18 C17 . . 121.7(8)
N3 C18 H18 . . 119.2
C20 C19 H19 . . 118.1
N7 C19 H19 . . 118.1
N7 C19 C20 . . 123.8(7)
C19 C20 H20 . . 120.4
C19 C20 C21 . . 119.2(7)
C21 C20 H20 . . 120.4
C20 C21 C22 . . 117.8(7)
C20 C21 C24 . . 120.9(7)
C22 C21 C24 . . 121.3(6)
C21 C22 H22 . . 120.6
C23 C22 C21 . . 118.8(7)
C23 C22 H22 . . 120.6
C22 C23 H23 . . 118.2
N7 C23 C22 . . 123.5(8)
N7 C23 H23 . . 118.2
N8 C24 C21 . . 116.3(6)
N9 C24 C21 . . 118.2(6)
N9 C24 N8 . . 125.5(6)
N9 C25 C34 . . 117.7(6)
N9 C25 N10 . . 125.6(7)
N10 C25 C34 . . 116.7(6)
N8 C26 C29 . . 117.2(7)
N10 C26 C29 . . 117.5(6)
N10 C26 N8 . . 125.2(6)
C28 C27 H27 . . 118.9
N12 C27 H27 . . 118.9
N12 C27 C28 . . 122.3(8)
C27 C28 H28 . . 120.1
C29 C28 C27 . . 119.8(7)
C29 C28 H28 . . 120.1
C28 C29 C26 . . 122.3(7)
C28 C29 C30 . . 118.1(7)
C30 C29 C26 . . 119.6(7)
C29 C30 H30 . . 120.2
C29 C30 C31 . . 119.5(8)
C31 C30 H30 . . 120.2
C30 C31 H31 . . 118.6
N12 C31 C30 . . 122.9(8)
N12 C31 H31 . . 118.6
C33 C32 H32 . . 117.9
N11 C32 H32 . . 117.9
N11 C32 C33 . . 124.2(9)
C32 C33 H33 . . 120.9
C34 C33 C32 . . 118.1(9)
C34 C33 H33 . . 120.9
C33 C34 C25 . . 120.3(7)
C35 C34 C25 . . 122.3(7)
C35 C34 C33 . . 117.4(7)
C34 C35 H35 . . 120.1
C36 C35 C34 . . 119.8(8)
C36 C35 H35 . . 120.1
C35 C36 H36 . . 118.5
N11 C36 C35 . . 123.0(8)
N11 C36 H36 . . 118.5
C9 N1 Zn1_a . . 120.8(6)
C9 N1 Zn1A_b . . 138.2(7)
C13 N1 C9 . . 117.8(8)
C13 N1 Zn1_a . . 121.3(6)
C13 N1 Zn1A_b . . 103.0(7)
C1 N2 Zn2_a . . 126.1(6)
C1 N2 Zn2A_b . . 119.2(5)
C5 N2 C1 . . 118.2(6)
C5 N2 Zn2_a . . 115.4(6)
C5 N2 Zn2A_b . . 122.3(5)
C14 N3 C18 . . 117.7(8)
C14 N3 Zn3_a . . 120.3(6)
C18 N3 Zn3_a . . 121.9(6)
C8 N4 C6 . . 114.0(6)
C6 N5 C7 . . 114.4(6)
C7 N6 C8 . . 114.2(7)
C19 N7 Zn3_a . . 120.4(5)
C23 N7 C19 . . 116.8(7)
C23 N7 Zn3_a . . 122.5(6)
C26 N8 C24 . . 114.3(6)
C24 N9 C25 . . 114.7(6)
C26 N10 C25 . . 114.7(6)
C32 N11 C36 . . 117.5(8)
C32 N11 Zn1_a . 3_445 122.1(7)
C32 N11 Zn1A_b . 3_445 104.8(7)
C36 N11 Zn1_a . 3_445 120.1(6)
C36 N11 Zn1A_b . 3_445 137.7(6)
C27 N12 Zn2_a . 8_465 118.9(7)
C27 N12 Zn2A_b . 8_465 125.1(6)
C31 N12 C27 . . 117.4(7)
C31 N12 Zn2_a . 8_465 123.7(7)
C31 N12 Zn2A_b . 8_465 117.3(6)
N1 Zn1_a N11 . 3 105.1(3)
N1 Zn1_a I1_a . . 105.6(2)
N1 Zn1_a I2_a . . 109.3(2)
N11 Zn1_a I1_a 3 . 106.5(2)
N11 Zn1_a I2_a 3 . 109.7(2)
I2_a Zn1_a I1_a . . 119.60(6)
N1 Zn1A_b N11 . 3 99.5(4)
N1 Zn1A_b I1A_b . . 119.8(4)
N1 Zn1A_b I2A_b . . 96.7(4)
N11 Zn1A_b I1A_b 3 . 115.4(4)
N11 Zn1A_b I2A_b 3 . 100.5(4)
I2A_b Zn1A_b I1A_b . . 120.8(3)
N2 Zn2_a I3_a . . 106.7(7)
N2 Zn2_a I4_a . . 106.3(5)
N12 Zn2_a N2 8_566 . 98.6(7)
N12 Zn2_a I3_a 8_566 . 116.9(6)
N12 Zn2_a I4_a 8_566 . 104.7(7)
I3_a Zn2_a I4_a . . 121.0(6)
N2 Zn2A_b N12 . 8_566 99.4(4)
N2 Zn2A_b I3A_b . . 109.5(4)
N2 Zn2A_b I4A_b . . 109.9(3)
N12 Zn2A_b I3A_b 8_566 . 101.8(4)
N12 Zn2A_b I4A_b 8_566 . 109.1(4)
I4A_b Zn2A_b I3A_b . . 124.0(3)
N3 Zn3_a N7 . . 101.9(3)
N3 Zn3_a I5_a . . 104.8(3)
N3 Zn3_a I6_a . . 104.9(4)
N7 Zn3_a I5_a . . 104.2(3)
N7 Zn3_a I6_a . . 103.4(3)
I5_a Zn3_a I6_a . . 133.8(4)
H37A_a C37_a H37B_a . . 109.5
H37A_a C37_a H37C_a . . 109.5
H37B_a C37_a H37C_a . . 109.5
C38_a C37_a H37A_a . . 109.5
C38_a C37_a H37B_a . . 109.5
C38_a C37_a H37C_a . . 109.5
C37_a C38_a H38_a . . 118.2
C39_a C38_a C37_a . . 123.5(15)
C39_a C38_a H38_a . . 118.2
C38_a C39_a H39_a . . 117.1
C38_a C39_a C40_a . . 125.8(13)
C40_a C39_a H39_a . . 117.1
C41_a C40_a C39_a . . 116.6(9)
C41_a C40_a C45_a . . 120.6(11)
C45_a C40_a C39_a . . 122.7(10)
C40_a C41_a H41_a . . 120.0
C40_a C41_a C42_a . . 120.0(9)
C42_a C41_a H41_a . . 120.0
C41_a C42_a H42_a . . 120.7
C43_a C42_a C41_a . . 118.6(9)
C43_a C42_a H42_a . . 120.7
C42_a C43_a C44_a . . 121.7(11)
C42_a C43_a O1_a . . 124.3(10)
C44_a C43_a O1_a . . 114.0(9)
C43_a C44_a H44_a . . 120.6
C43_a C44_a C45_a . . 118.8(9)
C45_a C44_a H44_a . . 120.6
C40_a C45_a C44_a . . 120.2(9)
C40_a C45_a H45_a . . 119.9
C44_a C45_a H45_a . . 119.9
H46A_a C46_a H46B_a . . 109.5
H46A_a C46_a H46C_a . . 109.5
H46B_a C46_a H46C_a . . 109.5
O1_a C46_a H46A_a . . 109.5
O1_a C46_a H46B_a . . 109.5
O1_a C46_a H46C_a . . 109.5
C43_a O1_a C46_a . . 117.1(12)
H47A_a C47_a H47B_a . . 109.5
H47A_a C47_a H47C_a . . 109.5
H47B_a C47_a H47C_a . . 109.5
C48_a C47_a H47A_a . . 109.5
C48_a C47_a H47B_a . . 109.5
C48_a C47_a H47C_a . . 109.5
C47_a C48_a H48_a . . 120.4
C49_a C48_a C47_a . . 119.2(18)
C49_a C48_a H48_a . . 120.4
C48_a C49_a H49_a . . 120.3
C48_a C49_a C50_a . . 119.3(17)
C50_a C49_a H49_a . . 120.3
C55_a C50_a C49_a . . 121.6(13)
C55_a C50_a C51_a . . 126.1(16)
C51_a C50_a C49_a . . 112.2(13)
C50_a C55_a H55_a . . 121.1
C50_a C55_a C54_a . . 117.8(14)
C54_a C55_a H55_a . . 121.1
C55_a C54_a H54_a . . 120.3
C53_a C54_a C55_a . . 119.4(16)
C53_a C54_a H54_a . . 120.3
C54_a C53_a C52_a . . 121.1(17)
C54_a C53_a O2_a . . 115.3(17)
C52_a C53_a O2_a . . 123.5(17)
C53_a C52_a H52_a . . 119.3
C53_a C52_a C51_a . . 121.4(16)
C51_a C52_a H52_a . . 119.3
C50_a C51_a C52_a . . 114.1(15)
C50_a C51_a H51_a . . 123.0
C52_a C51_a H51_a . . 123.0
H56A_a C56_a H56B_a . . 109.5
H56A_a C56_a H56C_a . . 109.5
H56B_a C56_a H56C_a . . 109.5
O2_a C56_a H56A_a . . 109.5
O2_a C56_a H56B_a . . 109.5
O2_a C56_a H56C_a . . 109.5
C53_a O2_a C56_a . . 117(2)
H57A_a C57_a H57B_a . . 109.5
H57A_a C57_a H57C_a . . 109.5
H57B_a C57_a H57C_a . . 109.5
C58_a C57_a H57A_a . . 109.5
C58_a C57_a H57B_a . . 109.5
C58_a C57_a H57C_a . . 109.5
C57_a C58_a H58_a . . 112.5
C59_a C58_a C57_a . . 135(4)
C59_a C58_a H58_a . . 112.5
C58_a C59_a H59_a . . 117.4
C58_a C59_a C60_a . . 125(3)
C60_a C59_a H59_a . . 117.4
C65_a C60_a C59_a . . 123.2(15)
C61_a C60_a C59_a . . 112.8(14)
C61_a C60_a C65_a . . 124.0(17)
C60_a C65_a H65_a . . 122.5
C60_a C65_a C64_a . . 115.1(16)
C64_a C65_a H65_a . . 122.5
C65_a C64_a H64_a . . 120.0
C63_a C64_a C65_a . . 120.1(16)
C63_a C64_a H64_a . . 120.0
C64_a C63_a O3_a . . 118.0(14)
C62_a C63_a C64_a . . 121.3(16)
C62_a C63_a O3_a . . 120.6(14)
C63_a C62_a H62_a . . 121.2
C63_a C62_a C61_a . . 117.6(15)
C61_a C62_a H62_a . . 121.2
C60_a C61_a C62_a . . 120.2(16)
C60_a C61_a H61_a . . 119.9
C62_a C61_a H61_a . . 119.9
H66A_a C66_a H66B_a . . 109.5
H66A_a C66_a H66C_a . . 109.5
H66B_a C66_a H66C_a . . 109.5
O3_a C66_a H66A_a . . 109.5
O3_a C66_a H66B_a . . 109.5
O3_a C66_a H66C_a . . 109.5
C63_a O3_a C66_a . . 118.1(15)
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 . 1.376(11)
C1 N2 . 1.345(10)
C2 H2 . 0.9500
C2 C3 . 1.382(11)
C3 C4 . 1.388(10)
C3 C6 . 1.494(10)
C4 H4 . 0.9500
C4 C5 . 1.381(11)
C5 H5 . 0.9500
C5 N2 . 1.343(11)
C6 N4 . 1.338(10)
C6 N5 . 1.335(10)
C7 C16 . 1.479(11)
C7 N5 . 1.345(10)
C7 N6 . 1.337(10)
C8 C11 . 1.477(11)
C8 N4 . 1.321(10)
C8 N6 . 1.349(11)
C9 H9 . 0.9500
C9 C10 . 1.374(12)
C9 N1 . 1.351(12)
C10 H10 . 0.9500
C10 C11 . 1.378(12)
C11 C12 . 1.408(13)
C12 H12 . 0.9500
C12 C13 . 1.390(15)
C13 H13 . 0.9500
C13 N1 . 1.329(15)
C14 H14 . 0.9500
C14 C15 . 1.366(15)
C14 N3 . 1.314(14)
C15 H15 . 0.9500
C15 C16 . 1.363(13)
C16 C17 . 1.377(12)
C17 H17 . 0.9500
C17 C18 . 1.377(12)
C18 H18 . 0.9500
C18 N3 . 1.339(11)
C19 H19 . 0.9500
C19 C20 . 1.369(11)
C19 N7 . 1.337(11)
C20 H20 . 0.9500
C20 C21 . 1.383(10)
C21 C22 . 1.389(11)
C21 C24 . 1.485(10)
C22 H22 . 0.9500
C22 C23 . 1.380(12)
C23 H23 . 0.9500
C23 N7 . 1.336(10)
C24 N8 . 1.356(9)
C24 N9 . 1.328(9)
C25 C34 . 1.496(10)
C25 N9 . 1.336(10)
C25 N10 . 1.341(9)
C26 C29 . 1.494(9)
C26 N8 . 1.339(10)
C26 N10 . 1.338(10)
C27 H27 . 0.9500
C27 C28 . 1.381(11)
C27 N12 . 1.338(11)
C28 H28 . 0.9500
C28 C29 . 1.359(11)
C29 C30 . 1.364(12)
C30 H30 . 0.9500
C30 C31 . 1.380(13)
C31 H31 . 0.9500
C31 N12 . 1.322(12)
C32 H32 . 0.9500
C32 C33 . 1.375(14)
C32 N11 . 1.305(13)
C33 H33 . 0.9500
C33 C34 . 1.373(12)
C34 C35 . 1.371(11)
C35 H35 . 0.9500
C35 C36 . 1.364(13)
C36 H36 . 0.9500
C36 N11 . 1.307(12)
N1 Zn1_a . 2.062(7)
N1 Zn1A_b . 2.106(10)
N2 Zn2_a . 2.133(18)
N2 Zn2A_b . 2.041(11)
N3 Zn3_a . 2.054(7)
N7 Zn3_a . 2.055(6)
N11 Zn1_a 3_445 2.086(7)
N11 Zn1A_b 3_445 2.207(10)
N12 Zn2_a 8_465 2.034(18)
N12 Zn2A_b 8_465 2.102(11)
Zn1_a N11 3 2.086(7)
Zn1_a I1_a . 2.5362(17)
Zn1_a I2_a . 2.5335(16)
Zn1A_b N11 3 2.207(10)
Zn1A_b I1A_b . 2.552(10)
Zn1A_b I2A_b . 2.548(9)
Zn2_a N12 8_566 2.034(18)
Zn2_a I3_a . 2.525(11)
Zn2_a I4_a . 2.543(11)
Zn2A_b N12 8_566 2.102(11)
Zn2A_b I3A_b . 2.539(6)
Zn2A_b I4A_b . 2.536(6)
Zn3_a I5_a . 2.541(8)
Zn3_a I6_a . 2.551(11)
C37_a H37A_a . 0.9800
C37_a H37B_a . 0.9800
C37_a H37C_a . 0.9800
C37_a C38_a . 1.60(2)
C38_a H38_a . 0.9500
C38_a C39_a . 1.219(17)
C39_a H39_a . 0.9500
C39_a C40_a . 1.509(16)
C40_a C41_a . 1.338(12)
C40_a C45_a . 1.356(12)
C41_a H41_a . 0.9500
C41_a C42_a . 1.444(14)
C42_a H42_a . 0.9500
C42_a C43_a . 1.352(12)
C43_a C44_a . 1.353(12)
C43_a O1_a . 1.371(13)
C44_a H44_a . 0.9500
C44_a C45_a . 1.427(14)
C45_a H45_a . 0.9500
C46_a H46A_a . 0.9800
C46_a H46B_a . 0.9800
C46_a H46C_a . 0.9800
C46_a O1_a . 1.452(15)
C47_a H47A_a . 0.9800
C47_a H47B_a . 0.9800
C47_a H47C_a . 0.9800
C47_a C48_a . 1.63(2)
C48_a H48_a . 0.9500
C48_a C49_a . 1.203(19)
C49_a H49_a . 0.9500
C49_a C50_a . 1.532(19)
C50_a C55_a . 1.323(14)
C50_a C51_a . 1.351(14)
C55_a H55_a . 0.9500
C55_a C54_a . 1.444(17)
C54_a H54_a . 0.9500
C54_a C53_a . 1.337(15)
C53_a C52_a . 1.344(16)
C53_a O2_a . 1.412(18)
C52_a H52_a . 0.9500
C52_a C51_a . 1.466(17)
C51_a H51_a . 0.9500
C56_a H56A_a . 0.9800
C56_a H56B_a . 0.9800
C56_a H56C_a . 0.9800
C56_a O2_a . 1.422(19)
C57_a H57A_a . 0.9800
C57_a H57B_a . 0.9800
C57_a H57C_a . 0.9800
C57_a C58_a . 1.59(2)
C58_a H58_a . 0.9500
C58_a C59_a . 1.18(2)
C59_a H59_a . 0.9500
C59_a C60_a . 1.53(2)
C60_a C65_a . 1.340(15)
C60_a C61_a . 1.317(15)
C65_a H65_a . 0.9500
C65_a C64_a . 1.468(17)
C64_a H64_a . 0.9500
C64_a C63_a . 1.351(15)
C63_a C62_a . 1.339(14)
C63_a O3_a . 1.392(16)
C62_a H62_a . 0.9500
C62_a C61_a . 1.439(17)
C61_a H61_a . 0.9500
C66_a H66A_a . 0.9800
C66_a H66B_a . 0.9800
C66_a H66C_a . 0.9800
C66_a O3_a . 1.435(18)
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 . 3.7(10)
C1 C2 C3 C6 . -176.5(6)
C2 C1 N2 C5 . -2.0(11)
C2 C1 N2 Zn2_a . 171.0(8)
C2 C1 N2 Zn2A_b . 171.7(6)
C2 C3 C4 C5 . -2.7(11)
C2 C3 C6 N4 . -170.6(6)
C2 C3 C6 N5 . 9.2(9)
C3 C4 C5 N2 . -0.8(11)
C3 C6 N4 C8 . 174.1(6)
C3 C6 N5 C7 . -174.4(6)
C4 C3 C6 N4 . 9.1(10)
C4 C3 C6 N5 . -171.1(6)
C4 C5 N2 C1 . 3.1(11)
C4 C5 N2 Zn2_a . -170.7(8)
C4 C5 N2 Zn2A_b . -170.4(6)
C6 C3 C4 C5 . 177.6(7)
C7 C16 C17 C18 . -177.3(7)
C8 C11 C12 C13 . 177.9(10)
C9 C10 C11 C8 . -176.0(8)
C9 C10 C11 C12 . 0.7(13)
C10 C9 N1 C13 . -2.8(13)
C10 C9 N1 Zn1_a . -178.8(6)
C10 C9 N1 Zn1A_b . -169.1(7)
C10 C11 C12 C13 . 1.1(16)
C11 C8 N4 C6 . 179.6(7)
C11 C8 N6 C7 . -174.7(7)
C11 C12 C13 N1 . -4.0(19)
C12 C13 N1 C9 . 4.8(17)
C12 C13 N1 Zn1_a . -179.2(10)
C12 C13 N1 Zn1A_b . 175.5(12)
C14 C15 C16 C7 . 175.3(12)
C14 C15 C16 C17 . -7.0(19)
C15 C14 N3 C18 . 1(2)
C15 C14 N3 Zn3_a . -175.4(13)
C15 C16 C17 C18 . 4.9(14)
C16 C7 N5 C6 . 179.0(6)
C16 C7 N6 C8 . 176.3(6)
C16 C17 C18 N3 . 0.2(13)
C17 C18 N3 C14 . -3.3(15)
C17 C18 N3 Zn3_a . 173.3(7)
C19 C20 C21 C22 . 1.6(13)
C19 C20 C21 C24 . -178.2(8)
C20 C19 N7 C23 . -0.2(13)
C20 C19 N7 Zn3_a . 173.3(7)
C20 C21 C22 C23 . -1.8(14)
C20 C21 C24 N8 . -172.0(7)
C20 C21 C24 N9 . 8.6(11)
C21 C22 C23 N7 . 1.0(16)
C21 C24 N8 C26 . -177.2(6)
C21 C24 N9 C25 . 178.9(6)
C22 C21 C24 N8 . 8.2(11)
C22 C21 C24 N9 . -171.2(8)
C22 C23 N7 C19 . 0.0(15)
C22 C23 N7 Zn3_a . -173.4(8)
C24 C21 C22 C23 . 178.0(9)
C25 C34 C35 C36 . -178.6(8)
C26 C29 C30 C31 . 178.8(11)
C27 C28 C29 C26 . -179.5(8)
C27 C28 C29 C30 . 1.8(14)
C28 C27 N12 C31 . -1.9(15)
C28 C27 N12 Zn2_a 8_465 177.1(9)
C28 C27 N12 Zn2A_b 8_465 172.9(7)
C28 C29 C30 C31 . -2.5(18)
C29 C26 N8 C24 . 178.8(7)
C29 C26 N10 C25 . 179.1(7)
C29 C30 C31 N12 . 1(2)
C30 C31 N12 C27 . 1.2(19)
C30 C31 N12 Zn2_a 8_465 -177.7(12)
C30 C31 N12 Zn2A_b 8_465 -174.0(12)
C32 C33 C34 C25 . 177.8(11)
C32 C33 C34 C35 . -0.8(17)
C33 C32 N11 C36 . -2.3(19)
C33 C32 N11 Zn1_a 3_445 -175.9(11)
C33 C32 N11 Zn1A_b 3_445 178.3(12)
C33 C34 C35 C36 . 0.0(15)
C34 C25 N9 C24 . 176.4(6)
C34 C25 N10 C26 . -176.0(6)
C34 C35 C36 N11 . -0.3(16)
C35 C36 N11 C32 . 1.4(16)
C35 C36 N11 Zn1_a 3_445 175.1(8)
C35 C36 N11 Zn1A_b 3_445 -179.5(8)
N1 C9 C10 C11 . 0.1(13)
N2 C1 C2 C3 . -1.4(11)
N3 C14 C15 C16 . 4(2)
N4 C6 N5 C7 . 5.4(10)
N4 C8 C11 C10 . -35.4(11)
N4 C8 C11 C12 . 147.9(9)
N4 C8 N6 C7 . 5.0(11)
N5 C6 N4 C8 . -5.6(10)
N5 C7 C16 C15 . -172.9(10)
N5 C7 C16 C17 . 9.4(11)
N5 C7 N6 C8 . -5.2(10)
N6 C7 C16 C15 . 5.7(13)
N6 C7 C16 C17 . -172.0(7)
N6 C7 N5 C6 . 0.5(10)
N6 C8 C11 C10 . 144.2(8)
N6 C8 C11 C12 . -32.5(12)
N6 C8 N4 C6 . 0.0(11)
N7 C19 C20 C21 . -0.7(14)
N8 C24 N9 C25 . -0.5(10)
N8 C26 C29 C28 . 3.1(12)
N8 C26 C29 C30 . -178.3(10)
N8 C26 N10 C25 . -0.4(11)
N9 C24 N8 C26 . 2.2(11)
N9 C25 C34 C33 . -169.7(9)
N9 C25 C34 C35 . 8.9(11)
N9 C25 N10 C26 . 2.5(11)
N10 C25 C34 C33 . 8.9(12)
N10 C25 C34 C35 . -172.5(8)
N10 C25 N9 C24 . -2.1(11)
N10 C26 C29 C28 . -176.4(8)
N10 C26 C29 C30 . 2.2(13)
N10 C26 N8 C24 . -1.7(11)
N11 C32 C33 C34 . 2(2)
N12 C27 C28 C29 . 0.4(14)
C37_a C38_a C39_a C40_a . -177.8(13)
C38_a C39_a C40_a C41_a . 176.9(13)
C38_a C39_a C40_a C45_a . 0(2)
C39_a C40_a C41_a C42_a . -173.9(11)
C39_a C40_a C45_a C44_a . 173.0(12)
C40_a C41_a C42_a C43_a . 1.3(18)
C41_a C40_a C45_a C44_a . -3.6(19)
C41_a C42_a C43_a C44_a . -5(2)
C41_a C42_a C43_a O1_a . 176.3(12)
C42_a C43_a C44_a C45_a . 4(2)
C42_a C43_a O1_a C46_a . -18(2)
C43_a C44_a C45_a C40_a . 0(2)
C44_a C43_a O1_a C46_a . 163.3(17)
C45_a C40_a C41_a C42_a . 2.8(17)
O1_a C43_a C44_a C45_a . -176.9(13)
C47_a C48_a C49_a C50_a . -173.3(16)
C48_a C49_a C50_a C55_a . 6(3)
C48_a C49_a C50_a C51_a . -175.5(17)
C49_a C50_a C55_a C54_a . 175.5(17)
C49_a C50_a C51_a C52_a . -178.4(14)
C50_a C55_a C54_a C53_a . 4(3)
C55_a C50_a C51_a C52_a . 0(2)
C55_a C54_a C53_a C52_a . -2(3)
C55_a C54_a C53_a O2_a . 179.3(19)
C54_a C53_a C52_a C51_a . -1(3)
C54_a C53_a O2_a C56_a . 166(2)
C53_a C52_a C51_a C50_a . 2(2)
C52_a C53_a O2_a C56_a . -13(3)
C51_a C50_a C55_a C54_a . -3(3)
O2_a C53_a C52_a C51_a . 177.7(18)
C57_a C58_a C59_a C60_a . -179(3)
C58_a C59_a C60_a C65_a . 25(4)
C58_a C59_a C60_a C61_a . -157(3)
C59_a C60_a C65_a C64_a . 173(2)
C59_a C60_a C61_a C62_a . 176.3(17)
C60_a C65_a C64_a C63_a . 14(4)
C65_a C60_a C61_a C62_a . -6(3)
C65_a C64_a C63_a C62_a . -12(4)
C65_a C64_a C63_a O3_a . 172(2)
C64_a C63_a C62_a C61_a . 1(3)
C64_a C63_a O3_a C66_a . -167(3)
C63_a C62_a C61_a C60_a . 8(3)
C62_a C63_a O3_a C66_a . 18(3)
C61_a C60_a C65_a C64_a . -5(4)
O3_a C63_a C62_a C61_a . 176.8(18)
