#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:01:10 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/93/7049389.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_7049389
loop_
_publ_author_name
'Pankhurst, James R.'
'Paul, Shyeni'
'Zhu, Yunqing'
'Williams, Charlotte K.'
'Love, Jason B.'
_publ_section_title
;
 Polynuclear alkoxy-zinc complexes of bowl-shaped macrocycles and their
 use in the copolymerisation of cyclohexene oxide and CO₂.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4887
_journal_page_last               4893
_journal_paper_doi               10.1039/c9dt00595a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C59 H52 F10 N8 O3 Zn3, 3.5(C6 H6)'
_chemical_formula_sum            'C80 H73 F10 N8 O3 Zn3'
_chemical_formula_weight         1580.57
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-06
_audit_creation_method
;
Olex2 1.2
(compiled Feb 16 2016 13:09:46 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-10-11 deposited with the CCDC.    2019-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.877(2)
_cell_angle_beta                 105.185(2)
_cell_angle_gamma                104.788(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6817(3)
_cell_length_b                   17.1958(4)
_cell_length_c                   17.9104(4)
_cell_measurement_reflns_used    16653
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.7320
_cell_measurement_theta_min      3.2410
_cell_volume                     3660.91(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   23.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   23.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   64.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080  -99.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   43.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   43.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080  -57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   91.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080   57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   91.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080   57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   98.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080  179.0000  150.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   64.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080  -99.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
 10 omega  -47.00   43.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080  -57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega    1.00   91.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   23.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
 13 omega  -89.00   11.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 14 omega  -25.00   64.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080  -99.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
 15 omega   -3.00   95.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080   38.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
 16 omega  -25.00   64.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080  -99.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
 17 omega   34.00   66.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.1080  179.0000  -30.0000 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0151920000
_diffrn_orient_matrix_UB_12      -0.0316623000
_diffrn_orient_matrix_UB_13      0.0172558000
_diffrn_orient_matrix_UB_21      0.0429672000
_diffrn_orient_matrix_UB_22      0.0264962000
_diffrn_orient_matrix_UB_23      0.0381882000
_diffrn_orient_matrix_UB_31      -0.0348891000
_diffrn_orient_matrix_UB_32      0.0198723000
_diffrn_orient_matrix_UB_33      0.0136513000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            88885
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.681
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.964
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1626
_exptl_crystal_recrystallization_method
'Slow diffusion of hexane into a benzene solution'
_exptl_crystal_size_max          0.4378
_exptl_crystal_size_mid          0.4149
_exptl_crystal_size_min          0.1279
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         13872
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0401
_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)+(0.0280P)²+3.4810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10986
_reflns_number_total             13872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00595a2.cif
_cod_data_source_block           j15064c
_cod_depositor_comments          'Adding full bibliography for 7049389.cif.'
_cod_original_cell_volume        3660.90(17)
_cod_database_code               7049389
_chemical_oxdiff_formula         'C50 H30 F10 N8 Zn4 O4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C63, C64, C65, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H54A)=Sof(C56B)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(1)
 Sof(H54)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C31(H31), C51(H51), C54(H54A), C54(H54), C57(H57)
4.b Aromatic/amide H refined with riding coordinates:
 N7(H7), C1(H1), C3(H3), C4(H4), C14(H14), C15(H15), C17(H17), C19(H19),
 C22(H22), C26(H26), C28(H28), C29(H29), C39(H39), C40(H40), C42(H42), C44(H44),
  C47(H47), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77),
 C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C63(H63), C64(H64),
  C65(H65), C60(H60), C61(H61), C62(H62), C02C(H02C), C02O(H02O), C02Q(H02Q)
4.c Fitted hexagon refined as free rotating group:
 C63(C64,C65,C60,C61,C62)
4.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C),
 C56A(H56A,H56B,H56C), C56B(H56D,H56E,H56F), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.80656(3) 0.17023(2) 0.17257(2) 0.02112(8) Uani 1 1 d . . . . .
Zn2 Zn 0.82325(3) 0.16961(2) 0.37497(2) 0.02119(8) Uani 1 1 d . . . . .
Zn3 Zn 0.71482(2) 0.25812(2) 0.29202(2) 0.01947(8) Uani 1 1 d . . . . .
F1 F 0.71024(14) -0.21802(10) 0.15398(11) 0.0392(4) Uani 1 1 d . . . . .
F2 F 0.55185(17) -0.35629(11) 0.13250(13) 0.0548(6) Uani 1 1 d . . . . .
F3 F 0.35986(16) -0.34619(12) 0.14190(12) 0.0555(6) Uani 1 1 d . . . . .
F4 F 0.33266(15) -0.19131(13) 0.17461(13) 0.0552(6) Uani 1 1 d . . . . .
F5 F 0.49533(14) -0.04862(11) 0.20636(11) 0.0399(4) Uani 1 1 d . . . . .
F6 F 0.40262(16) 0.28262(15) 0.24164(15) 0.0639(6) Uani 1 1 d . . . . .
F7 F 0.2436(2) 0.3314(2) 0.2727(2) 0.1092(11) Uani 1 1 d . . . . .
F8 F 0.2514(2) 0.4969(2) 0.2986(2) 0.1190(12) Uani 1 1 d . . . . .
F9 F 0.4235(2) 0.61163(18) 0.29251(16) 0.0873(9) Uani 1 1 d . . . . .
F10 F 0.58254(16) 0.56464(12) 0.26165(12) 0.0449(5) Uani 1 1 d . . . . .
O1 O 0.86117(14) 0.23262(11) 0.29638(11) 0.0190(4) Uani 1 1 d . . . . .
O2 O 0.67724(14) 0.16728(12) 0.33359(11) 0.0222(4) Uani 1 1 d . . . . .
O3 O 0.68463(14) 0.21141(11) 0.17229(11) 0.0219(4) Uani 1 1 d . . . . .
N1 N 0.88698(19) 0.17707(14) 0.08907(14) 0.0237(5) Uani 1 1 d . . . . .
N2 N 0.77892(18) 0.04325(14) 0.12567(14) 0.0220(5) Uani 1 1 d . . . . .
N3 N 0.84027(18) 0.05400(14) 0.33819(13) 0.0213(5) Uani 1 1 d . . . . .
N4 N 0.94527(18) 0.19246(14) 0.47912(13) 0.0223(5) Uani 1 1 d . . . . .
N5 N 0.86902(17) 0.32798(14) 0.48189(13) 0.0209(5) Uani 1 1 d . . . . .
N6 N 0.72851(17) 0.37606(14) 0.34886(13) 0.0188(5) Uani 1 1 d . . . . .
N7 N 0.68865(18) 0.36950(15) 0.14028(14) 0.0243(5) Uani 1 1 d . . . . .
H7 H 0.7217 0.3428 0.1660 0.029 Uiso 1 1 calc R . . . .
N8 N 0.83899(19) 0.32467(15) 0.08425(14) 0.0255(5) Uani 1 1 d . . . . .
C1 C 0.8651(2) 0.09810(18) 0.04107(17) 0.0277(7) Uani 1 1 d . . . . .
H1 H 0.8895 0.0883 -0.0033 0.033 Uiso 1 1 calc R . . . .
C2 C 0.8054(2) 0.02731(17) 0.05494(17) 0.0250(6) Uani 1 1 d . . . . .
C3 C 0.7699(3) -0.06053(19) 0.01118(19) 0.0328(7) Uani 1 1 d . . . . .
H3 H 0.7775 -0.0874 -0.0385 0.039 Uiso 1 1 calc R . . . .
C4 C 0.7204(2) -0.10090(18) 0.05605(18) 0.0286(7) Uani 1 1 d . . . . .
H4 H 0.6881 -0.1600 0.0420 0.034 Uiso 1 1 calc R . . . .
C5 C 0.7286(2) -0.03528(17) 0.12635(16) 0.0209(6) Uani 1 1 d . . . . .
C6 C 0.7023(2) -0.04149(17) 0.20188(16) 0.0204(6) Uani 1 1 d . . . . .
H6 H 0.6746 0.0051 0.2189 0.025 Uiso 1 1 calc R . . . .
C7 C 0.6122(2) -0.12486(17) 0.18418(16) 0.0228(6) Uani 1 1 d . . . . .
C8 C 0.6201(2) -0.20675(18) 0.16337(18) 0.0294(7) Uani 1 1 d . . . . .
C9 C 0.5374(3) -0.27988(19) 0.15064(19) 0.0354(8) Uani 1 1 d . . . . .
C10 C 0.4413(3) -0.2748(2) 0.15570(19) 0.0387(8) Uani 1 1 d . . . . .
C11 C 0.4278(2) -0.1963(2) 0.17321(19) 0.0359(8) Uani 1 1 d . . . . .
C12 C 0.5130(2) -0.12372(19) 0.18814(18) 0.0283(7) Uani 1 1 d . . . . .
C13 C 0.8046(2) -0.02094(17) 0.27362(16) 0.0199(6) Uani 1 1 d . . . . .
C14 C 0.8769(2) -0.06552(18) 0.28647(18) 0.0285(7) Uani 1 1 d . . . . .
H14 H 0.8707 -0.1186 0.2505 0.034 Uiso 1 1 calc R . . . .
C15 C 0.9583(2) -0.01597(18) 0.36221(19) 0.0291(7) Uani 1 1 d . . . . .
H15 H 1.0172 -0.0292 0.3874 0.035 Uiso 1 1 calc R . . . .
C16 C 0.9348(2) 0.05832(18) 0.39382(17) 0.0236(6) Uani 1 1 d . . . . .
C17 C 0.9852(2) 0.13045(18) 0.46823(17) 0.0251(6) Uani 1 1 d . . . . .
H17 H 1.0461 0.1342 0.5092 0.030 Uiso 1 1 calc R . . . .
C18 C 0.9764(2) 0.25976(17) 0.55585(17) 0.0228(6) Uani 1 1 d . . . . .
C19 C 1.0438(2) 0.26225(19) 0.63037(18) 0.0321(7) Uani 1 1 d . . . . .
H19 H 1.0748 0.2199 0.6293 0.039 Uiso 1 1 calc R . . . .
C20 C 1.0663(3) 0.3254(2) 0.70592(18) 0.0334(7) Uani 1 1 d . . . . .
C21 C 1.0157(2) 0.38656(18) 0.70838(18) 0.0301(7) Uani 1 1 d . . . . .
C22 C 0.9506(2) 0.38537(17) 0.63457(17) 0.0250(6) Uani 1 1 d . . . . .
H22 H 0.9173 0.4263 0.6364 0.030 Uiso 1 1 calc R . . . .
C23 C 0.9325(2) 0.32544(17) 0.55713(16) 0.0212(6) Uani 1 1 d . . . . .
C24 C 1.1410(4) 0.3254(3) 0.7848(2) 0.0641(12) Uani 1 1 d . . . . .
H24A H 1.1965 0.3814 0.8146 0.096 Uiso 1 1 calc GR . . . .
H24B H 1.1736 0.2828 0.7711 0.096 Uiso 1 1 calc GR . . . .
H24C H 1.1004 0.3120 0.8188 0.096 Uiso 1 1 calc GR . . . .
C25 C 1.0293(3) 0.4519(2) 0.78970(19) 0.0485(9) Uani 1 1 d . . . . .
H25A H 1.1042 0.4877 0.8181 0.073 Uiso 1 1 calc GR . . . .
H25B H 1.0052 0.4224 0.8236 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.9871 0.4872 0.7792 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.8755(2) 0.40439(18) 0.48217(17) 0.0222(6) Uani 1 1 d . . . . .
H26 H 0.9277 0.4498 0.5289 0.027 Uiso 1 1 calc R . . . .
C27 C 0.8144(2) 0.42918(17) 0.42138(16) 0.0210(6) Uani 1 1 d . . . . .
C28 C 0.8290(2) 0.51473(18) 0.43054(18) 0.0263(6) Uani 1 1 d . . . . .
H28 H 0.8813 0.5632 0.4742 0.032 Uiso 1 1 calc R . . . .
C29 C 0.7516(2) 0.51488(18) 0.36292(18) 0.0269(6) Uani 1 1 d . . . . .
H29 H 0.7424 0.5630 0.3522 0.032 Uiso 1 1 calc R . . . .
C30 C 0.6904(2) 0.42882(17) 0.31422(16) 0.0203(6) Uani 1 1 d . . . . .
C31 C 0.5907(2) 0.39091(18) 0.23587(17) 0.0215(6) Uani 1 1 d . . . . .
H31 H 0.5648 0.3285 0.2232 0.026 Uiso 1 1 calc R . . . .
C32 C 0.4998(2) 0.4209(2) 0.25019(18) 0.0282(7) Uani 1 1 d . . . . .
C33 C 0.4109(3) 0.3646(3) 0.2537(2) 0.0449(9) Uani 1 1 d . . . . .
C34 C 0.3271(3) 0.3897(4) 0.2703(3) 0.0677(13) Uani 1 1 d . . . . .
C35 C 0.3317(4) 0.4727(4) 0.2828(3) 0.0731(14) Uani 1 1 d . . . . .
C36 C 0.4179(4) 0.5300(3) 0.2795(2) 0.0582(11) Uani 1 1 d . . . . .
C37 C 0.5002(3) 0.5046(2) 0.26356(19) 0.0360(8) Uani 1 1 d . . . . .
C38 C 0.6157(2) 0.40236(17) 0.16213(17) 0.0227(6) Uani 1 1 d . . . . .
C39 C 0.5806(2) 0.43926(19) 0.10560(18) 0.0299(7) Uani 1 1 d . . . . .
H39 H 0.5294 0.4661 0.1046 0.036 Uiso 1 1 calc R . . . .
C40 C 0.6364(2) 0.42886(19) 0.04992(18) 0.0297(7) Uani 1 1 d . . . . .
H40 H 0.6297 0.4485 0.0060 0.036 Uiso 1 1 calc R . . . .
C41 C 0.7027(2) 0.38445(18) 0.07205(17) 0.0243(6) Uani 1 1 d . . . . .
C42 C 0.7847(2) 0.36078(18) 0.04528(18) 0.0265(6) Uani 1 1 d . . . . .
H42 H 0.7980 0.3716 0.0001 0.032 Uiso 1 1 calc R . . . .
C43 C 0.9323(2) 0.31598(18) 0.06995(17) 0.0246(6) Uani 1 1 d . . . . .
C44 C 1.0046(2) 0.37953(18) 0.05673(18) 0.0286(7) Uani 1 1 d . . . . .
H44 H 0.9877 0.4279 0.0536 0.034 Uiso 1 1 calc R . . . .
C45 C 1.1004(2) 0.37396(19) 0.04809(19) 0.0300(7) Uani 1 1 d . . . . .
C46 C 1.1264(2) 0.30151(19) 0.05357(19) 0.0302(7) Uani 1 1 d . . . . .
C47 C 1.0552(2) 0.23813(19) 0.06726(19) 0.0307(7) Uani 1 1 d . . . . .
H47 H 1.0724 0.1900 0.0707 0.037 Uiso 1 1 calc R . . . .
C48 C 0.9590(2) 0.24410(17) 0.07594(17) 0.0240(6) Uani 1 1 d . . . . .
C49 C 1.1758(3) 0.4459(2) 0.0356(2) 0.0452(9) Uani 1 1 d . . . . .
H49A H 1.1435 0.4887 0.0314 0.068 Uiso 1 1 calc GR . . . .
H49B H 1.1889 0.4230 -0.0146 0.068 Uiso 1 1 calc GR . . . .
H49C H 1.2430 0.4717 0.0819 0.068 Uiso 1 1 calc GR . . . .
C50 C 1.2296(3) 0.2920(2) 0.0441(2) 0.0465(9) Uani 1 1 d . . . . .
H50A H 1.2404 0.2443 0.0587 0.070 Uiso 1 1 calc GR . . . .
H50B H 1.2895 0.3440 0.0800 0.070 Uiso 1 1 calc GR . . . .
H50C H 1.2244 0.2815 -0.0125 0.070 Uiso 1 1 calc GR . . . .
C51 C 0.9719(2) 0.29234(18) 0.33350(18) 0.0271(6) Uani 1 1 d . . . . .
H51 H 0.9899 0.3167 0.3937 0.033 Uiso 1 1 calc R . . . .
C52 C 1.0464(2) 0.2438(2) 0.3170(2) 0.0415(8) Uani 1 1 d . . . . .
H52A H 1.0328 0.1958 0.3352 0.062 Uiso 1 1 calc GR . . . .
H52B H 1.1202 0.2817 0.3467 0.062 Uiso 1 1 calc GR . . . .
H52C H 1.0335 0.2228 0.2585 0.062 Uiso 1 1 calc GR . . . .
C53 C 0.9835(3) 0.36555(19) 0.3014(2) 0.0367(8) Uani 1 1 d . . . . .
H53A H 0.9643 0.3428 0.2422 0.055 Uiso 1 1 calc GR . . . .
H53B H 1.0570 0.4049 0.3266 0.055 Uiso 1 1 calc GR . . . .
H53C H 0.9364 0.3955 0.3150 0.055 Uiso 1 1 calc GR . . . .
C54 C 0.6097(4) 0.1575(3) 0.3805(3) 0.0713(15) Uani 1 1 d . . . . .
H54A H 0.6481 0.2142 0.4253 0.086 Uiso 0.397(17) 1 calc R . P A 2
H54 H 0.5441 0.1135 0.3360 0.086 Uiso 0.603(17) 1 calc R . P A 1
C55 C 0.6367(3) 0.1055(2) 0.4304(2) 0.0460(9) Uani 1 1 d . . . . .
H55A H 0.7078 0.1364 0.4718 0.069 Uiso 1 1 calc GR . . . .
H55B H 0.6349 0.0516 0.3949 0.069 Uiso 1 1 calc GR . . . .
H55C H 0.5849 0.0946 0.4570 0.069 Uiso 1 1 calc GR . . . .
C56A C 0.5677(9) 0.2205(7) 0.4051(7) 0.052(3) Uani 0.603(17) 1 d . . P A 1
H56A H 0.5384 0.2360 0.3588 0.079 Uiso 0.603(17) 1 calc GR . P A 1
H56B H 0.6240 0.2704 0.4488 0.079 Uiso 0.603(17) 1 calc GR . P A 1
H56C H 0.5115 0.1991 0.4248 0.079 Uiso 0.603(17) 1 calc GR . P A 1
C56B C 0.5120(10) 0.1659(12) 0.3580(9) 0.047(4) Uani 0.397(17) 1 d . . P A 2
H56D H 0.4860 0.1714 0.4033 0.070 Uiso 0.397(17) 1 calc GR . P A 2
H56E H 0.4620 0.1158 0.3108 0.070 Uiso 0.397(17) 1 calc GR . P A 2
H56F H 0.5183 0.2164 0.3438 0.070 Uiso 0.397(17) 1 calc GR . P A 2
C57 C 0.5785(2) 0.1670(2) 0.10890(18) 0.0338(7) Uani 1 1 d . . . . .
H57 H 0.5423 0.2094 0.1095 0.041 Uiso 1 1 calc R . . . .
C58 C 0.5126(3) 0.0979(3) 0.1268(2) 0.0636(12) Uani 1 1 d . . . . .
H58A H 0.5454 0.0548 0.1267 0.095 Uiso 1 1 calc GR . . . .
H58B H 0.4413 0.0722 0.0851 0.095 Uiso 1 1 calc GR . . . .
H58C H 0.5078 0.1214 0.1804 0.095 Uiso 1 1 calc GR . . . .
C59 C 0.5869(3) 0.1372(2) 0.02480(19) 0.0457(9) Uani 1 1 d . . . . .
H59A H 0.6284 0.1857 0.0158 0.069 Uiso 1 1 calc GR . . . .
H59B H 0.5158 0.1115 -0.0170 0.069 Uiso 1 1 calc GR . . . .
H59C H 0.6221 0.0953 0.0217 0.069 Uiso 1 1 calc GR . . . .
C72 C 0.7092(3) 0.7945(3) 0.3952(3) 0.0645(12) Uani 1 1 d . . . . .
H72 H 0.6967 0.7623 0.3404 0.077 Uiso 1 1 calc R . . . .
C73 C 0.7290(3) 0.8814(3) 0.4190(3) 0.0551(11) Uani 1 1 d . . . . .
H73 H 0.7307 0.9084 0.3807 0.066 Uiso 1 1 calc R . . . .
C74 C 0.7464(3) 0.9280(3) 0.4988(3) 0.0529(10) Uani 1 1 d . . . . .
H74 H 0.7588 0.9869 0.5146 0.063 Uiso 1 1 calc R . . . .
C75 C 0.7458(3) 0.8898(3) 0.5561(2) 0.0541(10) Uani 1 1 d . . . . .
H75 H 0.7584 0.9225 0.6108 0.065 Uiso 1 1 calc R . . . .
C76 C 0.7264(3) 0.8027(3) 0.5325(3) 0.0602(11) Uani 1 1 d . . . . .
H76 H 0.7260 0.7762 0.5713 0.072 Uiso 1 1 calc R . . . .
C77 C 0.7076(4) 0.7547(3) 0.4518(3) 0.0670(12) Uani 1 1 d . . . . .
H77 H 0.6940 0.6957 0.4356 0.080 Uiso 1 1 calc R . . . .
C66 C 0.3087(4) 0.7517(3) 0.3496(3) 0.0669(12) Uani 1 1 d . . . . .
H66 H 0.2881 0.6936 0.3426 0.080 Uiso 1 1 calc R . . . .
C67 C 0.4161(3) 0.8004(3) 0.3743(3) 0.0588(11) Uani 1 1 d . . . . .
H67 H 0.4684 0.7751 0.3838 0.071 Uiso 1 1 calc R . . . .
C68 C 0.4460(3) 0.8859(3) 0.3849(2) 0.0527(10) Uani 1 1 d . . . . .
H68 H 0.5188 0.9189 0.4020 0.063 Uiso 1 1 calc R . . . .
C69 C 0.3692(3) 0.9233(2) 0.3705(2) 0.0513(10) Uani 1 1 d . . . . .
H69 H 0.3899 0.9815 0.3778 0.062 Uiso 1 1 calc R . . . .
C70 C 0.2618(3) 0.8748(3) 0.3454(2) 0.0509(9) Uani 1 1 d . . . . .
H70 H 0.2096 0.9000 0.3352 0.061 Uiso 1 1 calc R . . . .
C71 C 0.2316(3) 0.7892(3) 0.3352(3) 0.0576(11) Uani 1 1 d . . . . .
H71 H 0.1588 0.7564 0.3186 0.069 Uiso 1 1 calc R . . . .
C63 C 0.0504(2) 0.0132(3) 0.1761(2) 0.106(2) Uani 1 1 d . U . . .
H63 H -0.0135 0.0242 0.1722 0.128 Uiso 1 1 calc R . . . .
C64 C 0.0495(2) -0.0710(3) 0.15831(19) 0.0955(17) Uani 1 1 d G U . . .
H64 H -0.0150 -0.1163 0.1426 0.115 Uiso 1 1 calc R . . . .
C65 C 0.1450(3) -0.08736(18) 0.16400(18) 0.0794(14) Uani 1 1 d G U . . .
H65 H 0.1444 -0.1437 0.1521 0.095 Uiso 1 1 calc R . . . .
C60 C 0.2415(2) -0.0196(2) 0.18744(18) 0.0731(13) Uani 1 1 d G U . . .
H60 H 0.3054 -0.0306 0.1912 0.088 Uiso 1 1 calc R . . . .
C61 C 0.2424(2) 0.0645(2) 0.20519(19) 0.0800(14) Uani 1 1 d G U . . .
H61 H 0.3069 0.1099 0.2209 0.096 Uiso 1 1 calc R . . . .
C62 C 0.1469(3) 0.0809(2) 0.1995(2) 0.0969(17) Uani 1 1 d G U . . .
H62 H 0.1475 0.1373 0.2114 0.116 Uiso 1 1 calc R . . . .
C02C C 0.5749(4) 0.4642(3) 0.4850(3) 0.0684(12) Uani 1 1 d . . . . .
H02C H 0.6259 0.4399 0.4750 0.082 Uiso 1 1 calc R . . . .
C02O C 0.4785(4) 0.4140(3) 0.4830(3) 0.0770(14) Uani 1 1 d . . . . .
H02O H 0.4634 0.3551 0.4711 0.092 Uiso 1 1 calc R . . . .
C02Q C 0.5957(4) 0.5501(3) 0.5018(3) 0.0747(14) Uani 1 1 d . . . . .
H02Q H 0.6610 0.5845 0.5028 0.090 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
19 -4 -8 0.1962 18.9969 -3.9960 -7.9959 -0.3001 0.4050 -0.8514
-19 4 8 0.1962 -18.9969 3.9960 7.9959 0.3001 -0.4050 0.8514
1 -19 -6 0.1828 0.9969 -18.9958 -5.9945 0.4829 -0.6894 -0.4941
-1 19 6 0.1828 -0.9969 18.9958 5.9945 -0.4829 0.6894 0.4941
-1 -18 21 0.0639 -1.0043 -17.9904 20.9963 0.9472 0.2820 -0.0358
1 18 -21 0.0639 1.0043 17.9904 -20.9963 -0.9472 -0.2820 0.0358
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
O1 Zn1 Zn3 45.39(5) . .
O1 Zn1 N1 129.51(8) . .
O3 Zn1 Zn3 39.94(5) . .
O3 Zn1 O1 84.71(7) . .
O3 Zn1 N1 123.26(8) . .
O3 Zn1 N2 120.05(8) . .
N1 Zn1 Zn3 148.48(6) . .
N2 Zn1 Zn3 126.81(6) . .
N2 Zn1 O1 119.91(8) . .
N2 Zn1 N1 84.03(9) . .
O1 Zn2 Zn3 49.02(5) . .
O2 Zn2 Zn3 42.72(5) . .
O2 Zn2 O1 88.72(7) . .
O2 Zn2 N3 114.72(8) . .
O2 Zn2 N4 143.47(8) . .
N3 Zn2 Zn3 133.93(6) . .
N3 Zn2 O1 108.08(8) . .
N3 Zn2 N4 83.44(9) . .
N4 Zn2 Zn3 140.65(6) . .
N4 Zn2 O1 116.69(8) . .
Zn2 Zn3 Zn1 75.599(11) . .
O1 Zn3 Zn1 41.94(5) . .
O1 Zn3 Zn2 47.32(5) . .
O2 Zn3 Zn1 97.11(5) . .
O2 Zn3 Zn2 42.89(5) . .
O2 Zn3 O1 87.26(7) . .
O2 Zn3 O3 111.21(8) . .
O2 Zn3 N6 123.28(8) . .
O3 Zn3 Zn1 40.23(5) . .
O3 Zn3 Zn2 111.27(5) . .
O3 Zn3 O1 81.58(7) . .
N6 Zn3 Zn1 136.17(6) . .
N6 Zn3 Zn2 121.52(6) . .
N6 Zn3 O1 117.34(8) . .
N6 Zn3 O3 121.90(8) . .
Zn1 O1 Zn2 121.44(8) . .
Zn1 O1 Zn3 92.68(7) . .
Zn2 O1 Zn3 83.66(6) . .
C51 O1 Zn1 115.82(15) . .
C51 O1 Zn2 110.83(15) . .
C51 O1 Zn3 129.14(15) . .
Zn3 O2 Zn2 94.39(8) . .
C54 O2 Zn2 120.3(2) . .
C54 O2 Zn3 127.77(19) . .
Zn3 O3 Zn1 99.83(8) . .
C57 O3 Zn1 122.97(17) . .
C57 O3 Zn3 125.35(16) . .
C1 N1 Zn1 106.93(18) . .
C1 N1 C48 116.9(2) . .
C48 N1 Zn1 136.13(17) . .
C2 N2 Zn1 107.53(17) . .
C5 N2 Zn1 145.18(18) . .
C5 N2 C2 105.9(2) . .
C13 N3 Zn2 143.29(19) . .
C13 N3 C16 107.3(2) . .
C16 N3 Zn2 108.20(17) . .
C17 N4 Zn2 110.26(18) . .
C17 N4 C18 123.9(2) . .
C18 N4 Zn2 125.52(17) . .
C26 N5 C23 115.2(2) . .
C27 N6 Zn3 121.31(17) . .
C30 N6 Zn3 127.18(18) . .
C30 N6 C27 106.6(2) . .
C38 N7 H7 124.5 . .
C38 N7 C41 111.0(2) . .
C41 N7 H7 124.5 . .
C42 N8 C43 120.0(2) . .
N1 C1 H1 119.4 . .
N1 C1 C2 121.3(2) . .
C2 C1 H1 119.4 . .
N2 C2 C1 118.2(2) . .
C3 C2 N2 110.4(2) . .
C3 C2 C1 131.3(3) . .
C2 C3 H3 126.7 . .
C2 C3 C4 106.5(2) . .
C4 C3 H3 126.7 . .
C3 C4 H4 126.7 . .
C3 C4 C5 106.7(2) . .
C5 C4 H4 126.7 . .
N2 C5 C4 110.4(2) . .
N2 C5 C6 119.6(2) . .
C4 C5 C6 129.6(2) . .
C5 C6 H6 105.8 . .
C5 C6 C7 113.9(2) . .
C5 C6 C13 110.4(2) . .
C7 C6 H6 105.8 . .
C13 C6 H6 105.8 . .
C13 C6 C7 114.4(2) . .
C8 C7 C6 125.0(2) . .
C12 C7 C6 120.6(2) . .
C12 C7 C8 114.4(3) . .
F1 C8 C7 120.9(3) . .
F1 C8 C9 116.4(3) . .
C9 C8 C7 122.8(3) . .
F2 C9 C8 119.4(3) . .
F2 C9 C10 120.4(3) . .
C10 C9 C8 120.3(3) . .
F3 C10 C9 120.4(3) . .
F3 C10 C11 120.3(3) . .
C9 C10 C11 119.4(3) . .
F4 C11 C10 119.8(3) . .
F4 C11 C12 121.0(3) . .
C10 C11 C12 119.2(3) . .
F5 C12 C7 119.7(2) . .
F5 C12 C11 116.4(3) . .
C11 C12 C7 124.0(3) . .
N3 C13 C6 118.4(2) . .
N3 C13 C14 109.7(2) . .
C14 C13 C6 131.9(2) . .
C13 C14 H14 126.4 . .
C15 C14 C13 107.3(2) . .
C15 C14 H14 126.4 . .
C14 C15 H15 126.8 . .
C14 C15 C16 106.5(2) . .
C16 C15 H15 126.8 . .
N3 C16 C15 109.3(2) . .
N3 C16 C17 117.4(2) . .
C15 C16 C17 133.2(3) . .
N4 C17 C16 119.1(2) . .
N4 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C19 C18 N4 123.5(2) . .
C19 C18 C23 118.8(2) . .
C23 C18 N4 117.7(2) . .
C18 C19 H19 118.8 . .
C20 C19 C18 122.4(3) . .
C20 C19 H19 118.8 . .
C19 C20 C21 119.0(3) . .
C19 C20 C24 120.1(3) . .
C21 C20 C24 120.8(3) . .
C20 C21 C25 121.4(3) . .
C22 C21 C20 118.7(3) . .
C22 C21 C25 120.0(3) . .
C21 C22 H22 118.5 . .
C21 C22 C23 123.0(3) . .
C23 C22 H22 118.5 . .
C18 C23 N5 120.3(2) . .
C22 C23 N5 121.9(2) . .
C22 C23 C18 117.7(2) . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N5 C26 H26 115.3 . .
N5 C26 C27 129.4(3) . .
C27 C26 H26 115.3 . .
N6 C27 C26 127.7(2) . .
N6 C27 C28 108.9(2) . .
C28 C27 C26 123.3(3) . .
C27 C28 H28 126.1 . .
C29 C28 C27 107.8(3) . .
C29 C28 H28 126.1 . .
C28 C29 H29 126.8 . .
C28 C29 C30 106.4(2) . .
C30 C29 H29 126.8 . .
N6 C30 C29 110.3(2) . .
N6 C30 C31 120.3(2) . .
C29 C30 C31 129.3(2) . .
C30 C31 H31 105.8 . .
C30 C31 C32 111.7(2) . .
C32 C31 H31 105.8 . .
C38 C31 C30 112.8(2) . .
C38 C31 H31 105.8 . .
C38 C31 C32 114.0(2) . .
C33 C32 C31 120.1(3) . .
C33 C32 C37 115.4(3) . .
C37 C32 C31 124.5(3) . .
F6 C33 C32 120.1(3) . .
F6 C33 C34 117.4(3) . .
C32 C33 C34 122.5(4) . .
F7 C34 C33 119.0(4) . .
F7 C34 C35 121.4(4) . .
C35 C34 C33 119.6(4) . .
F8 C35 C34 119.7(5) . .
F8 C35 C36 120.7(5) . .
C36 C35 C34 119.6(4) . .
F9 C36 C35 120.0(4) . .
F9 C36 C37 119.8(4) . .
C35 C36 C37 120.2(4) . .
F10 C37 C32 120.5(3) . .
F10 C37 C36 116.8(3) . .
C36 C37 C32 122.7(3) . .
N7 C38 C31 117.6(2) . .
N7 C38 C39 106.9(2) . .
C39 C38 C31 135.4(2) . .
C38 C39 H39 126.3 . .
C38 C39 C40 107.5(2) . .
C40 C39 H39 126.3 . .
C39 C40 H40 126.1 . .
C41 C40 C39 107.8(3) . .
C41 C40 H40 126.1 . .
N7 C41 C40 106.7(2) . .
N7 C41 C42 118.1(2) . .
C40 C41 C42 134.8(3) . .
N8 C42 C41 119.1(3) . .
N8 C42 H42 120.4 . .
C41 C42 H42 120.4 . .
C44 C43 N8 122.7(2) . .
C44 C43 C48 118.2(3) . .
C48 C43 N8 118.9(2) . .
C43 C44 H44 118.5 . .
C45 C44 C43 123.0(3) . .
C45 C44 H44 118.5 . .
C44 C45 C46 118.6(3) . .
C44 C45 C49 120.1(3) . .
C46 C45 C49 121.3(3) . .
C45 C46 C50 120.7(3) . .
C47 C46 C45 118.8(3) . .
C47 C46 C50 120.4(3) . .
C46 C47 H47 118.8 . .
C46 C47 C48 122.3(3) . .
C48 C47 H47 118.8 . .
C43 C48 N1 120.2(2) . .
C47 C48 N1 120.8(2) . .
C47 C48 C43 119.1(3) . .
C45 C49 H49A 109.5 . .
C45 C49 H49B 109.5 . .
C45 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C46 C50 H50A 109.5 . .
C46 C50 H50B 109.5 . .
C46 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O1 C51 H51 108.2 . .
O1 C51 C52 109.2(2) . .
O1 C51 C53 110.2(2) . .
C52 C51 H51 108.2 . .
C52 C51 C53 112.6(2) . .
C53 C51 H51 108.2 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O2 C54 H54A 97.0 . .
O2 C54 H54 98.9 . .
O2 C54 C55 111.1(3) . .
C55 C54 H54A 97.0 . .
C55 C54 H54 98.9 . .
C56A C54 O2 119.4(4) . .
C56A C54 H54 98.9 . .
C56A C54 C55 122.4(5) . .
C56B C54 O2 121.5(5) . .
C56B C54 H54A 97.0 . .
C56B C54 C55 123.1(6) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56A H56A 109.5 . .
C54 C56A H56B 109.5 . .
C54 C56A H56C 109.5 . .
H56A C56A H56B 109.5 . .
H56A C56A H56C 109.5 . .
H56B C56A H56C 109.5 . .
C54 C56B H56D 109.5 . .
C54 C56B H56E 109.5 . .
C54 C56B H56F 109.5 . .
H56D C56B H56E 109.5 . .
H56D C56B H56F 109.5 . .
H56E C56B H56F 109.5 . .
O3 C57 H57 106.9 . .
O3 C57 C58 111.9(3) . .
O3 C57 C59 110.4(2) . .
C58 C57 H57 106.9 . .
C58 C57 C59 113.4(3) . .
C59 C57 H57 106.9 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C73 C72 H72 119.9 . .
C73 C72 C77 120.2(4) . .
C77 C72 H72 119.9 . .
C72 C73 H73 120.2 . .
C74 C73 C72 119.7(4) . .
C74 C73 H73 120.2 . .
C73 C74 H74 119.5 . .
C73 C74 C75 121.0(4) . .
C75 C74 H74 119.5 . .
C74 C75 H75 120.3 . .
C74 C75 C76 119.5(4) . .
C76 C75 H75 120.3 . .
C75 C76 H76 120.0 . .
C77 C76 C75 120.1(4) . .
C77 C76 H76 120.0 . .
C72 C77 H77 120.2 . .
C76 C77 C72 119.5(4) . .
C76 C77 H77 120.2 . .
C67 C66 H66 120.1 . .
C67 C66 C71 119.9(4) . .
C71 C66 H66 120.1 . .
C66 C67 H67 120.0 . .
C68 C67 C66 119.9(4) . .
C68 C67 H67 120.0 . .
C67 C68 H68 119.9 . .
C67 C68 C69 120.3(4) . .
C69 C68 H68 119.8 . .
C68 C69 H69 120.0 . .
C70 C69 C68 120.0(4) . .
C70 C69 H69 120.0 . .
C69 C70 H70 120.1 . .
C71 C70 C69 119.9(4) . .
C71 C70 H70 120.1 . .
C66 C71 H71 120.0 . .
C70 C71 C66 120.1(4) . .
C70 C71 H71 120.0 . .
C64 C63 H63 120.0 . .
C64 C63 C62 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 H64 120.0 . .
C63 C64 C65 120.0 . .
C65 C64 H64 120.0 . .
C64 C65 H65 120.0 . .
C60 C65 C64 120.0 . .
C60 C65 H65 120.0 . .
C65 C60 H60 120.0 . .
C65 C60 C61 120.0 . .
C61 C60 H60 120.0 . .
C60 C61 H61 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61 120.0 . .
C63 C62 H62 120.0 . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C02O C02C H02C 120.3 . .
C02Q C02C H02C 120.3 . .
C02Q C02C C02O 119.3(4) . .
C02C C02O H02O 119.9 . .
C02C C02O C02Q 120.1(4) . 2_666
C02Q C02O H02O 119.9 2_666 .
C02C C02Q C02O 120.5(4) . 2_666
C02C C02Q H02Q 119.7 . .
C02O C02Q H02Q 119.7 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn3 3.0071(4) .
Zn1 O1 2.0119(17) .
Zn1 O3 1.9711(18) .
Zn1 N1 2.087(2) .
Zn1 N2 2.006(2) .
Zn2 Zn3 2.8213(4) .
Zn2 O1 2.0868(17) .
Zn2 O2 1.9258(18) .
Zn2 N3 2.010(2) .
Zn2 N4 2.013(2) .
Zn3 O1 2.1430(17) .
Zn3 O2 1.9197(18) .
Zn3 O3 1.9593(18) .
Zn3 N6 1.939(2) .
F1 C8 1.341(3) .
F2 C9 1.343(3) .
F3 C10 1.342(3) .
F4 C11 1.333(4) .
F5 C12 1.343(3) .
F6 C33 1.336(4) .
F7 C34 1.333(5) .
F8 C35 1.338(4) .
F9 C36 1.337(5) .
F10 C37 1.335(4) .
O1 C51 1.448(3) .
O2 C54 1.411(4) .
O3 C57 1.441(3) .
N1 C1 1.301(3) .
N1 C48 1.430(3) .
N2 C2 1.383(3) .
N2 C5 1.355(3) .
N3 C13 1.343(3) .
N3 C16 1.381(3) .
N4 C17 1.309(3) .
N4 C18 1.407(3) .
N5 C23 1.418(3) .
N5 C26 1.293(3) .
N6 C27 1.380(3) .
N6 C30 1.364(3) .
N7 H7 0.8600 .
N7 C38 1.357(3) .
N7 C41 1.366(3) .
N8 C42 1.275(4) .
N8 C43 1.401(3) .
C1 H1 0.9300 .
C1 C2 1.405(4) .
C2 C3 1.382(4) .
C3 H3 0.9300 .
C3 C4 1.392(4) .
C4 H4 0.9300 .
C4 C5 1.398(4) .
C5 C6 1.512(4) .
C6 H6 0.9800 .
C6 C7 1.524(4) .
C6 C13 1.514(4) .
C7 C8 1.395(4) .
C7 C12 1.381(4) .
C8 C9 1.377(4) .
C9 C10 1.364(5) .
C10 C11 1.371(5) .
C11 C12 1.379(4) .
C13 C14 1.408(4) .
C14 H14 0.9300 .
C14 C15 1.378(4) .
C15 H15 0.9300 .
C15 C16 1.402(4) .
C16 C17 1.403(4) .
C17 H17 0.9300 .
C18 C19 1.392(4) .
C18 C23 1.406(4) .
C19 H19 0.9300 .
C19 C20 1.383(4) .
C20 C21 1.397(4) .
C20 C24 1.511(4) .
C21 C22 1.378(4) .
C21 C25 1.508(4) .
C22 H22 0.9300 .
C22 C23 1.398(4) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26 0.9300 .
C26 C27 1.423(4) .
C27 C28 1.390(4) .
C28 H28 0.9300 .
C28 C29 1.385(4) .
C29 H29 0.9300 .
C29 C30 1.389(4) .
C30 C31 1.515(4) .
C31 H31 0.9800 .
C31 C32 1.517(4) .
C31 C38 1.498(4) .
C32 C33 1.375(4) .
C32 C37 1.392(4) .
C33 C34 1.396(5) .
C34 C35 1.366(6) .
C35 C36 1.356(6) .
C36 C37 1.375(4) .
C38 C39 1.382(4) .
C39 H39 0.9300 .
C39 C40 1.408(4) .
C40 H40 0.9300 .
C40 C41 1.376(4) .
C41 C42 1.436(4) .
C42 H42 0.9300 .
C43 C44 1.394(4) .
C43 C48 1.399(4) .
C44 H44 0.9300 .
C44 C45 1.383(4) .
C45 C46 1.401(4) .
C45 C49 1.505(4) .
C46 C47 1.388(4) .
C46 C50 1.508(4) .
C47 H47 0.9300 .
C47 C48 1.391(4) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51 0.9800 .
C51 C52 1.510(4) .
C51 C53 1.511(4) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9800 .
C54 H54 0.9800 .
C54 C55 1.472(4) .
C54 C56A 1.374(7) .
C54 C56B 1.349(9) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56A H56A 0.9600 .
C56A H56B 0.9600 .
C56A H56C 0.9600 .
C56B H56D 0.9600 .
C56B H56E 0.9600 .
C56B H56F 0.9600 .
C57 H57 0.9800 .
C57 C58 1.463(4) .
C57 C59 1.498(4) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C72 H72 0.9300 .
C72 C73 1.369(6) .
C72 C77 1.372(6) .
C73 H73 0.9300 .
C73 C74 1.356(5) .
C74 H74 0.9300 .
C74 C75 1.362(5) .
C75 H75 0.9300 .
C75 C76 1.373(5) .
C76 H76 0.9300 .
C76 C77 1.371(6) .
C77 H77 0.9300 .
C66 H66 0.9300 .
C66 C67 1.373(6) .
C66 C71 1.375(5) .
C67 H67 0.9300 .
C67 C68 1.365(5) .
C68 H68 0.9300 .
C68 C69 1.371(5) .
C69 H69 0.9300 .
C69 C70 1.370(5) .
C70 H70 0.9300 .
C70 C71 1.369(5) .
C71 H71 0.9300 .
C63 H63 0.9300 .
C63 C64 1.3900 .
C63 C62 1.3900 .
C64 H64 0.9300 .
C64 C65 1.3900 .
C65 H65 0.9300 .
C65 C60 1.3900 .
C60 H60 0.9300 .
C60 C61 1.3900 .
C61 H61 0.9300 .
C61 C62 1.3900 .
C62 H62 0.9300 .
C02C H02C 0.9300 .
C02C C02O 1.364(6) .
C02C C02Q 1.361(6) .
C02O H02O 0.9300 .
C02O C02Q 1.365(6) 2_666
C02Q C02O 1.365(6) 2_666
C02Q H02Q 0.9300 .
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_4
Zn1 O1 C51 C52 -60.1(3) .
Zn1 O1 C51 C53 64.1(2) .
Zn1 O3 C57 C58 85.1(3) .
Zn1 O3 C57 C59 -42.4(3) .
Zn1 N1 C1 C2 -5.0(3) .
Zn1 N1 C48 C43 -51.3(4) .
Zn1 N1 C48 C47 130.0(3) .
Zn1 N2 C2 C1 13.7(3) .
Zn1 N2 C2 C3 -169.0(2) .
Zn1 N2 C5 C4 162.0(3) .
Zn1 N2 C5 C6 -24.8(5) .
Zn2 O1 C51 C52 83.4(2) .
Zn2 O1 C51 C53 -152.35(18) .
Zn2 O2 C54 C55 -30.8(5) .
Zn2 O2 C54 C56A 120.6(8) .
Zn2 O2 C54 C56B 172.0(10) .
Zn2 N3 C13 C6 -14.2(4) .
Zn2 N3 C13 C14 163.8(2) .
Zn2 N3 C16 C15 -169.95(19) .
Zn2 N3 C16 C17 11.8(3) .
Zn2 N4 C17 C16 -5.4(3) .
Zn2 N4 C18 C19 165.0(2) .
Zn2 N4 C18 C23 -11.9(3) .
Zn3 O1 C51 C52 -177.53(18) .
Zn3 O1 C51 C53 -53.3(3) .
Zn3 O2 C54 C55 -155.2(3) .
Zn3 O2 C54 C56A -3.8(10) .
Zn3 O2 C54 C56B 47.6(12) .
Zn3 O3 C57 C58 -50.2(4) .
Zn3 O3 C57 C59 -177.6(2) .
Zn3 N6 C27 C26 -27.9(4) .
Zn3 N6 C27 C28 156.53(18) .
Zn3 N6 C30 C29 -154.32(19) .
Zn3 N6 C30 C31 28.7(3) .
F1 C8 C9 F2 2.0(4) .
F1 C8 C9 C10 -177.4(3) .
F2 C9 C10 F3 -0.6(5) .
F2 C9 C10 C11 -179.1(3) .
F3 C10 C11 F4 -1.6(5) .
F3 C10 C11 C12 179.2(3) .
F4 C11 C12 F5 1.9(4) .
F4 C11 C12 C7 -177.1(3) .
F6 C33 C34 F7 -0.4(6) .
F6 C33 C34 C35 -179.8(4) .
F7 C34 C35 F8 0.6(7) .
F7 C34 C35 C36 -179.7(4) .
F8 C35 C36 F9 0.4(6) .
F8 C35 C36 C37 179.8(4) .
F9 C36 C37 F10 -0.3(5) .
F9 C36 C37 C32 179.4(3) .
N1 C1 C2 N2 -6.0(4) .
N1 C1 C2 C3 177.4(3) .
N2 C2 C3 C4 -0.5(4) .
N2 C5 C6 C7 158.3(2) .
N2 C5 C6 C13 -71.4(3) .
N3 C13 C14 C15 0.8(3) .
N3 C16 C17 N4 -4.6(4) .
N4 C18 C19 C20 -174.7(3) .
N4 C18 C23 N5 -7.0(4) .
N4 C18 C23 C22 171.0(2) .
N5 C26 C27 N6 3.9(5) .
N5 C26 C27 C28 178.9(3) .
N6 C27 C28 C29 -0.2(3) .
N6 C30 C31 C32 118.2(3) .
N6 C30 C31 C38 -111.8(3) .
N7 C38 C39 C40 -1.1(3) .
N7 C41 C42 N8 2.0(4) .
N8 C43 C44 C45 175.6(3) .
N8 C43 C48 N1 5.5(4) .
N8 C43 C48 C47 -175.8(3) .
C1 N1 C48 C43 131.9(3) .
C1 N1 C48 C47 -46.8(4) .
C1 C2 C3 C4 176.3(3) .
C2 N2 C5 C4 -1.5(3) .
C2 N2 C5 C6 171.7(2) .
C2 C3 C4 C5 -0.4(3) .
C3 C4 C5 N2 1.2(3) .
C3 C4 C5 C6 -171.1(3) .
C4 C5 C6 C7 -30.0(4) .
C4 C5 C6 C13 100.3(3) .
C5 N2 C2 C1 -176.1(3) .
C5 N2 C2 C3 1.2(3) .
C5 C6 C7 C8 68.8(3) .
C5 C6 C7 C12 -111.4(3) .
C5 C6 C13 N3 108.8(3) .
C5 C6 C13 C14 -68.7(4) .
C6 C7 C8 F1 -2.8(4) .
C6 C7 C8 C9 177.8(3) .
C6 C7 C12 F5 1.1(4) .
C6 C7 C12 C11 -179.8(3) .
C6 C13 C14 C15 178.4(3) .
C7 C6 C13 N3 -121.2(3) .
C7 C6 C13 C14 61.3(4) .
C7 C8 C9 F2 -178.6(3) .
C7 C8 C9 C10 2.0(5) .
C8 C7 C12 F5 -179.0(2) .
C8 C7 C12 C11 0.1(4) .
C8 C9 C10 F3 178.8(3) .
C8 C9 C10 C11 0.3(5) .
C9 C10 C11 F4 177.0(3) .
C9 C10 C11 C12 -2.2(5) .
C10 C11 C12 F5 -178.9(3) .
C10 C11 C12 C7 2.1(5) .
C12 C7 C8 F1 177.3(2) .
C12 C7 C8 C9 -2.1(4) .
C13 N3 C16 C15 0.4(3) .
C13 N3 C16 C17 -177.9(2) .
C13 C6 C7 C8 -59.5(3) .
C13 C6 C7 C12 120.4(3) .
C13 C14 C15 C16 -0.6(3) .
C14 C15 C16 N3 0.1(3) .
C14 C15 C16 C17 178.0(3) .
C15 C16 C17 N4 177.7(3) .
C16 N3 C13 C6 -178.7(2) .
C16 N3 C13 C14 -0.7(3) .
C17 N4 C18 C19 -7.7(4) .
C17 N4 C18 C23 175.5(3) .
C18 N4 C17 C16 168.2(3) .
C18 C19 C20 C21 3.2(5) .
C18 C19 C20 C24 -179.3(3) .
C19 C18 C23 N5 176.1(3) .
C19 C18 C23 C22 -6.0(4) .
C19 C20 C21 C22 -4.3(5) .
C19 C20 C21 C25 174.4(3) .
C20 C21 C22 C23 0.2(5) .
C21 C22 C23 N5 -177.2(3) .
C21 C22 C23 C18 5.0(4) .
C23 N5 C26 C27 -172.2(3) .
C23 C18 C19 C20 2.1(5) .
C24 C20 C21 C22 178.2(3) .
C24 C20 C21 C25 -3.0(5) .
C25 C21 C22 C23 -178.5(3) .
C26 N5 C23 C18 -148.2(3) .
C26 N5 C23 C22 34.0(4) .
C26 C27 C28 C29 -176.0(2) .
C27 N6 C30 C29 0.8(3) .
C27 N6 C30 C31 -176.2(2) .
C27 C28 C29 C30 0.7(3) .
C28 C29 C30 N6 -0.9(3) .
C28 C29 C30 C31 175.7(3) .
C29 C30 C31 C32 -58.2(4) .
C29 C30 C31 C38 71.8(4) .
C30 N6 C27 C26 175.2(3) .
C30 N6 C27 C28 -0.4(3) .
C30 C31 C32 C33 -107.0(3) .
C30 C31 C32 C37 70.5(3) .
C30 C31 C38 N7 57.5(3) .
C30 C31 C38 C39 -123.6(3) .
C31 C32 C33 F6 -2.4(5) .
C31 C32 C33 C34 177.2(3) .
C31 C32 C37 F10 2.3(5) .
C31 C32 C37 C36 -177.4(3) .
C31 C38 C39 C40 179.9(3) .
C32 C31 C38 N7 -173.7(2) .
C32 C31 C38 C39 5.2(5) .
C32 C33 C34 F7 179.9(3) .
C32 C33 C34 C35 0.6(6) .
C33 C32 C37 F10 179.9(3) .
C33 C32 C37 C36 0.2(5) .
C33 C34 C35 F8 179.9(4) .
C33 C34 C35 C36 -0.4(7) .
C34 C35 C36 F9 -179.3(4) .
C34 C35 C36 C37 0.1(7) .
C35 C36 C37 F10 -179.7(3) .
C35 C36 C37 C32 0.0(6) .
C37 C32 C33 F6 179.9(3) .
C37 C32 C33 C34 -0.5(5) .
C38 N7 C41 C40 0.3(3) .
C38 N7 C41 C42 174.4(2) .
C38 C31 C32 C33 123.7(3) .
C38 C31 C32 C37 -58.8(4) .
C38 C39 C40 C41 1.2(3) .
C39 C40 C41 N7 -0.9(3) .
C39 C40 C41 C42 -173.6(3) .
C40 C41 C42 N8 174.1(3) .
C41 N7 C38 C31 179.7(2) .
C41 N7 C38 C39 0.5(3) .
C42 N8 C43 C44 37.8(4) .
C42 N8 C43 C48 -147.6(3) .
C43 N8 C42 C41 -167.8(2) .
C43 C44 C45 C46 -0.6(5) .
C43 C44 C45 C49 -178.8(3) .
C44 C43 C48 N1 -179.7(2) .
C44 C43 C48 C47 -1.0(4) .
C44 C45 C46 C47 0.1(4) .
C44 C45 C46 C50 179.6(3) .
C45 C46 C47 C48 -0.2(5) .
C46 C47 C48 N1 179.3(3) .
C46 C47 C48 C43 0.6(4) .
C48 N1 C1 C2 172.7(3) .
C48 C43 C44 C45 1.0(4) .
C49 C45 C46 C47 178.4(3) .
C49 C45 C46 C50 -2.1(5) .
C50 C46 C47 C48 -179.7(3) .
C72 C73 C74 C75 0.9(6) .
C73 C72 C77 C76 -0.1(6) .
C73 C74 C75 C76 -0.6(6) .
C74 C75 C76 C77 -0.1(6) .
C75 C76 C77 C72 0.5(6) .
C77 C72 C73 C74 -0.5(6) .
C66 C67 C68 C69 -0.4(6) .
C67 C66 C71 C70 0.2(6) .
C67 C68 C69 C70 0.0(6) .
C68 C69 C70 C71 0.5(6) .
C69 C70 C71 C66 -0.5(6) .
C71 C66 C67 C68 0.3(7) .
C63 C64 C65 C60 0.0 .
C64 C63 C62 C61 0.0 .
C64 C65 C60 C61 0.0 .
C65 C60 C61 C62 0.0 .
C60 C61 C62 C63 0.0 .
C62 C63 C64 C65 0.0 .
C02O C02C C02Q C02O 0.5(8) 2_666
C02Q C02C C02O C02Q -0.5(8) 2_666
