#------------------------------------------------------------------------------
#$Date: 2015-07-03 21:17:31 +0300 (Fri, 03 Jul 2015) $
#$Revision: 139960 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117406.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_7117406
loop_
_publ_author_name
'Timothy R. Ramadhar'
'Shao-Liang Zheng'
'Yu-Sheng Chen'
'Jon Clardy'
_publ_section_title
;
 The crystalline sponge method: MOF terminal ligand effects
;
_journal_name_full               Chem.Commun.
_journal_page_first              11252
_journal_paper_doi               10.1039/c5cc03840E
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C72 H48 Br11.98 N24 Zn5.99, 1.71(C12 H22 O2), 0.62(C H Cl3)'
_chemical_formula_sum
'C93.14 H86.24 Br11.98 Cl1.87 N24 O3.42 Zn5.99'
_chemical_formula_weight         3012.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-27 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.9361(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.964(3)
_cell_length_b                   14.5897(14)
_cell_length_c                   33.787(3)
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.673
_cell_measurement_theta_min      2.220
_cell_volume                     16177(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 v2014.9 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (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, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.40651
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_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       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            163312
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        14.020
_diffrn_reflns_theta_max         14.020
_diffrn_reflns_theta_min         0.707
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.9075
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1490 before and 0.0816 after correction.
The Ratio of minimum to maximum transmission is 0.7885.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       prism
_exptl_crystal_F_000             5886
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.236
_refine_ls_abs_structure_details
;
 Flack x determined using 7739 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.054(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         28563
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0710
_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)+(0.1378P)²+29.0441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2298
_reflns_Friedel_coverage         0.915
_reflns_friedel_fraction_full    0.997
_reflns_friedel_fraction_max     0.996
_reflns_number_gt                20713
_reflns_number_total             28563
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc03840e2.cif
_cod_data_source_block           znbr2menthylacetate-chiralfrc_b
_cod_original_cell_volume        16176(3)
_cod_database_code               7117406
_shelxl_version_number           2014-7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.681
_refine_ls_abs_structure_hooft   0.026(19)
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Zn1, Zn1A}
3. Restrained distances
 Zn1-Br1 \\sim Zn1A-Br1A
 with sigma of 0.02
 Zn1-Br2 \\sim Zn1A-Br2A
 with sigma of 0.02
 Zn2-Br4 \\sim Zn2A-Br4A \\sim Zn2B-Br4B
 with sigma of 0.02
 Zn2-N2 \\sim Zn2A-N2 \\sim Zn2B-N2
 with sigma of 0.02
 Zn2-N7 \\sim Zn2A-N7 \\sim Zn2B-N7
 with sigma of 0.02
 Zn3-Br5 \\sim Zn3A-Br5A
 with sigma of 0.02
 Zn3-Br6 \\sim Zn3A-Br6A
 with sigma of 0.02
 Zn3-N9 \\sim Zn3A-N9
 with sigma of 0.02
 Zn3-N13 \\sim Zn3A-N13
 with sigma of 0.02
 Zn4-Br8 \\sim Zn4A-Br8A \\sim Zn4B-Br8B
 with sigma of 0.02
 Zn4-N15 \\sim Zn4A-N15 \\sim Zn4B-N15
 with sigma of 0.02
 Zn4-N19 \\sim Zn4A-N19 \\sim Zn4B-N19
 with sigma of 0.02
 Zn5-Br10 \\sim Zn5A-Br1N
 with sigma of 0.02
 Zn5-N20 \\sim Zn5A-N20
 with sigma of 0.02
 C74-C82 \\sim C86-C94
 with sigma of 0.02
 C77-C84 \\sim C89-C96
 with sigma of 0.02
 C83-C82 \\sim C82-C81
 with sigma of 0.02
 C97-Cl1 \\sim C97-Cl2 \\sim C97-Cl3
 with sigma of 0.02
4. Rigid bond restraints
 C82, C74, C73, C75, C76, C77, C78
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C93 \\sim C94: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C98 \\sim Cl4 \\sim Cl5 \\sim Cl6: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(Zn1) = Uanis(Zn1A)
Uanis(Br1) = Uanis(Br1A)
Uanis(Br2) = Uanis(Br2A)
Uanis(Zn2) = Uanis(Zn2A) = Uanis(Zn2B)
Uanis(Br3) = Uanis(Br3A) = Uanis(Br3B)
Uanis(Br4) = Uanis(Br4A) = Uanis(Br4B)
Uanis(Zn3) = Uanis(Zn3A)
Uanis(Br5) = Uanis(Br5A)
Uanis(Br6) = Uanis(Br6A)
Uanis(Zn4) = Uanis(Zn4A) = Uanis(Zn4B)
Uanis(Br7) = Uanis(Br7A) = Uanis(Br7B)
Uanis(Br8) = Uanis(Br8A) = Uanis(Br8B)
Uanis(Zn5) = Uanis(Zn5A)
Uanis(Br9) = Uanis(Br9A)
Uanis(Br10) = Uanis(Br1N)
6. Rigid body (RIGU) restrains
 C82, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C93, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C98, Cl4, Cl5, Cl6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{C98, Cl4, Cl5, Cl6} sigma for 1-2: 0.02, 1-3: 0.04
as
{C97, Cl1, Cl2, Cl3}
8. Others
 1*[Sof(Zn2)+Sof(Br3)+Sof(Br4)]+1*[Sof(Zn2A)+Sof(Br3A)+Sof(Br4A)]+1*[Sof(Zn2B)+
 Sof(Br3B)+Sof(Br4B)]=1 with esd of 0.1
 1*[Sof(Zn4)+Sof(Br7)+Sof(Br8)]+1*[Sof(Zn4A)+Sof(Br7A)+Sof(Br8A)]+1*[Sof(Zn4B)+
 Sof(Br7B)+Sof(Br8B)]=1 with esd of 0.1
 Sof(Zn2)=Sof(Br3)=Sof(Br4)=FVAR(1)
 Sof(Zn3A)=Sof(Br5A)=Sof(Br6A)=1-FVAR(2)
 Sof(Zn3)=Sof(Br5)=Sof(Br6)=FVAR(2)
 Sof(Zn1A)=Sof(Br1A)=Sof(Br2A)=1-FVAR(3)
 Sof(Zn1)=Sof(Br1)=Sof(Br2)=FVAR(3)
 Sof(Zn2A)=Sof(Br3A)=Sof(Br4A)=FVAR(4)
 Sof(Zn2B)=Sof(Br3B)=Sof(Br4B)=FVAR(5)
 Sof(Zn5A)=Sof(Br9A)=Sof(Br1N)=1-FVAR(6)
 Sof(Zn5)=Sof(Br9)=Sof(Br10)=FVAR(6)
 Sof(Zn4)=Sof(Br7)=Sof(Br8)=FVAR(7)
 Sof(Zn4A)=Sof(Br7A)=Sof(Br8A)=FVAR(8)
 Sof(Zn4B)=Sof(Br7B)=Sof(Br8B)=FVAR(9)
 Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=
 Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(O1)=
 Sof(C79)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(O2)=Sof(C81)=Sof(H81A)=
 Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(10)
 Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C88)=
 Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(O3)=
 Sof(C91)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(O4)=Sof(C93)=Sof(H93A)=
 Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(11)
 Sof(C97)=Sof(H97)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(12)
 Sof(C98)=Sof(H98)=Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=0.5*FVAR(14)
9.a Ternary CH refined with riding coordinates:
 C73(H73), C74(H74), C77(H77), C82(H82), C85(H85), C86(H86), C89(H89),
 C94(H94), C97(H97), C98(H98)
9.b Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C76(H76A,H76B), C78(H78A,H78B), C87(H87A,H87B), C88(H88A,
 H88B), C90(H90A,H90B)
9.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C69(H69), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C37(H37), C38(H38), C40(H40), C41(H41), C46(H46), C45(H45), C43(H43),
  C42(H42), C47(H47), C48(H48), C50(H50), C51(H51), C55(H55), C56(H56),
 C58(H58), C59(H59), C64(H64), C63(H63), C61(H61), C60(H60), C65(H65), C66(H66),
  C68(H68)
9.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,
 H96B,H96C)
;
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
C1 C 0.4627(6) 0.6041(14) 0.6689(6) 0.067(6) Uani 1 1 d . . . . .
H1 H 0.4571 0.6547 0.6506 0.081 Uiso 1 1 calc R . . . .
C2 C 0.4937(5) 0.5451(15) 0.6655(6) 0.074(7) Uani 1 1 d . . . . .
H2 H 0.5094 0.5554 0.6464 0.088 Uiso 1 1 calc R . . . .
C3 C 0.5003(4) 0.4702(12) 0.6916(4) 0.047(4) Uani 1 1 d . . . . .
C4 C 0.4788(4) 0.4629(12) 0.7220(4) 0.042(4) Uani 1 1 d . . . . .
H4 H 0.4847 0.4143 0.7413 0.050 Uiso 1 1 calc R . . . .
C5 C 0.4492(5) 0.5259(11) 0.7236(4) 0.042(4) Uani 1 1 d . . . . .
H5 H 0.4349 0.5210 0.7442 0.050 Uiso 1 1 calc R . . . .
C6 C 0.6693(5) 0.3477(15) 0.6151(7) 0.077(6) Uani 1 1 d . . . . .
H6 H 0.6963 0.3240 0.6221 0.093 Uiso 1 1 calc R . . . .
C7 C 0.6454(5) 0.3336(15) 0.6399(5) 0.061(5) Uani 1 1 d . . . . .
H7 H 0.6549 0.2954 0.6632 0.073 Uiso 1 1 calc R . . . .
C8 C 0.6083(5) 0.3714(12) 0.6333(5) 0.050(4) Uani 1 1 d . . . . .
C9 C 0.5937(8) 0.417(2) 0.5970(9) 0.128(13) Uani 1 1 d . . . . .
H9 H 0.5669 0.4413 0.5909 0.153 Uiso 1 1 calc R . . . .
C10 C 0.6162(9) 0.428(2) 0.5692(9) 0.130(13) Uani 1 1 d . . . . .
H10 H 0.6051 0.4577 0.5437 0.156 Uiso 1 1 calc R . . . .
C11 C 0.5563(5) 0.0919(12) 0.7869(5) 0.054(4) Uani 1 1 d . . . . .
H11 H 0.5364 0.0690 0.7996 0.065 Uiso 1 1 calc R . . . .
C12 C 0.5468(5) 0.1644(11) 0.7605(4) 0.044(4) Uani 1 1 d . . . . .
H12 H 0.5206 0.1922 0.7551 0.053 Uiso 1 1 calc R . . . .
C13 C 0.5763(4) 0.1973(10) 0.7415(4) 0.038(3) Uani 1 1 d . . . . .
C14 C 0.6154(4) 0.1566(12) 0.7513(4) 0.047(4) Uani 1 1 d . . . . .
H14 H 0.6364 0.1782 0.7398 0.056 Uiso 1 1 calc R . . . .
C15 C 0.6216(5) 0.0832(14) 0.7787(5) 0.058(5) Uani 1 1 d . . . . .
H15 H 0.6477 0.0550 0.7854 0.070 Uiso 1 1 calc R . . . .
C16 C 0.5327(4) 0.4044(11) 0.6899(4) 0.039(3) Uani 1 1 d . . . . .
C17 C 0.5817(4) 0.3570(11) 0.6619(4) 0.041(3) Uani 1 1 d . . . . .
C18 C 0.5678(4) 0.2758(11) 0.7137(4) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.7252(6) 0.5998(13) 0.5711(7) 0.067(6) Uani 1 1 d . . . . .
H19 H 0.7387 0.5657 0.5946 0.080 Uiso 1 1 calc R . . . .
C20 C 0.7323(5) 0.6909(13) 0.5716(5) 0.056(5) Uani 1 1 d . . . . .
H20 H 0.7510 0.7200 0.5939 0.067 Uiso 1 1 calc R . . . .
C21 C 0.7105(5) 0.7403(10) 0.5370(5) 0.044(4) Uani 1 1 d . . . . .
C22 C 0.6843(7) 0.6945(12) 0.5052(5) 0.064(5) Uani 1 1 d . . . . .
H22 H 0.6684 0.7264 0.4820 0.076 Uiso 1 1 calc R . . . .
C23 C 0.6822(7) 0.6009(13) 0.5082(6) 0.072(6) Uani 1 1 d . . . . .
H23 H 0.6660 0.5683 0.4854 0.086 Uiso 1 1 calc R . . . .
C24 C 0.8203(4) 1.1507(12) 0.6166(5) 0.051(4) Uani 1 1 d . . . . .
H24 H 0.8231 1.2154 0.6154 0.062 Uiso 1 1 calc R . . . .
C69 C 0.8204(4) -0.0243(11) 0.1134(4) 0.038(3) Uani 1 1 d . . . . .
H69 H 0.8242 -0.0886 0.1120 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7893(5) 1.1097(10) 0.5874(4) 0.044(4) Uani 1 1 d . . . . .
H25 H 0.7708 1.1450 0.5672 0.053 Uiso 1 1 calc R . . . .
C26 C 0.7862(5) 1.0165(10) 0.5886(4) 0.040(3) Uani 1 1 d . . . . .
C27 C 0.8123(4) 0.9672(12) 0.6186(4) 0.045(4) Uani 1 1 d . . . . .
H27 H 0.8104 0.9024 0.6200 0.054 Uiso 1 1 calc R . . . .
C28 C 0.8412(5) 1.0150(11) 0.6464(5) 0.049(4) Uani 1 1 d . . . . .
H28 H 0.8592 0.9810 0.6675 0.058 Uiso 1 1 calc R . . . .
C29 C 0.6391(5) 1.0257(11) 0.3944(4) 0.046(4) Uani 1 1 d . . . . .
H29 H 0.6250 0.9923 0.3708 0.056 Uiso 1 1 calc R . . . .
C30 C 0.6558(5) 0.9775(11) 0.4289(4) 0.046(4) Uani 1 1 d . . . . .
H30 H 0.6516 0.9133 0.4300 0.055 Uiso 1 1 calc R . . . .
C31 C 0.6795(4) 1.0241(11) 0.4629(4) 0.038(3) Uani 1 1 d . . . . .
C32 C 0.6828(5) 1.1169(10) 0.4603(4) 0.041(4) Uani 1 1 d . . . . .
H32 H 0.6984 1.1507 0.4830 0.049 Uiso 1 1 calc R . . . .
C33 C 0.6629(5) 1.1626(10) 0.4239(4) 0.044(4) Uani 1 1 d . . . . .
H33 H 0.6651 1.2274 0.4223 0.053 Uiso 1 1 calc R . . . .
C34 C 0.7166(4) 0.8427(9) 0.5345(4) 0.034(3) Uani 1 1 d . . . . .
C35 C 0.7537(4) 0.9697(11) 0.5576(4) 0.039(3) Uani 1 1 d . . . . .
C36 C 0.7027(4) 0.9725(10) 0.4994(4) 0.032(3) Uani 1 1 d . . . . .
C37 C 0.5638(5) 1.0459(12) 0.2860(5) 0.048(4) Uani 1 1 d . . . . .
H37 H 0.5444 1.0708 0.2988 0.058 Uiso 1 1 calc R . . . .
C38 C 0.5525(4) 0.9742(10) 0.2585(4) 0.037(3) Uani 1 1 d . . . . .
H38 H 0.5254 0.9515 0.2519 0.044 Uiso 1 1 calc R . . . .
C39 C 0.5810(4) 0.9363(10) 0.2408(4) 0.036(3) Uani 1 1 d . . . . .
C40 C 0.6191(5) 0.9730(11) 0.2489(4) 0.046(4) Uani 1 1 d . . . . .
H40 H 0.6382 0.9507 0.2351 0.055 Uiso 1 1 calc R . . . .
C41 C 0.6297(5) 1.0430(11) 0.2774(5) 0.049(4) Uani 1 1 d . . . . .
H41 H 0.6571 1.0645 0.2846 0.059 Uiso 1 1 calc R . . . .
C46 C 0.4639(5) 0.5234(12) 0.1718(4) 0.046(4) Uani 1 1 d . . . . .
H46 H 0.4607 0.4684 0.1563 0.055 Uiso 1 1 calc R . . . .
C45 C 0.4957(5) 0.5830(11) 0.1712(5) 0.049(4) Uani 1 1 d . . . . .
H45 H 0.5139 0.5678 0.1550 0.058 Uiso 1 1 calc R . . . .
C44 C 0.5015(4) 0.6622(10) 0.1930(4) 0.033(3) Uani 1 1 d . . . . .
C43 C 0.4751(4) 0.6814(12) 0.2173(4) 0.046(4) Uani 1 1 d . . . . .
H43 H 0.4779 0.7354 0.2335 0.055 Uiso 1 1 calc R . . . .
C42 C 0.4446(5) 0.6181(11) 0.2167(5) 0.044(4) Uani 1 1 d . . . . .
H42 H 0.4268 0.6289 0.2339 0.053 Uiso 1 1 calc R . . . .
C47 C 0.6693(6) 0.7796(15) 0.1095(6) 0.072(6) Uani 1 1 d . . . . .
H47 H 0.6949 0.8092 0.1133 0.087 Uiso 1 1 calc R . . . .
C48 C 0.6466(6) 0.7930(16) 0.1388(6) 0.075(6) Uani 1 1 d . . . . .
H48 H 0.6580 0.8264 0.1632 0.090 Uiso 1 1 calc R . . . .
C49 C 0.6087(4) 0.7582(10) 0.1320(4) 0.037(3) Uani 1 1 d . . . . .
C50 C 0.5970(6) 0.6966(16) 0.1007(6) 0.083(7) Uani 1 1 d . . . . .
H50 H 0.5736 0.6591 0.0978 0.099 Uiso 1 1 calc R . . . .
C51 C 0.6215(6) 0.6915(17) 0.0730(7) 0.093(8) Uani 1 1 d . . . . .
H51 H 0.6115 0.6577 0.0485 0.112 Uiso 1 1 calc R . . . .
C52 C 0.5715(4) 0.8556(10) 0.2122(4) 0.035(3) Uani 1 1 d . . . . .
C53 C 0.5343(4) 0.7298(10) 0.1900(4) 0.034(3) Uani 1 1 d . . . . .
C54 C 0.5834(4) 0.7744(11) 0.1613(4) 0.038(3) Uani 1 1 d . . . . .
C55 C 0.6765(7) 0.5261(11) 0.0043(6) 0.066(5) Uani 1 1 d . . . . .
H55 H 0.6576 0.5562 -0.0175 0.079 Uiso 1 1 calc R . . . .
C56 C 0.6814(6) 0.4308(12) 0.0039(6) 0.060(5) Uani 1 1 d . . . . .
H56 H 0.6652 0.3966 -0.0183 0.072 Uiso 1 1 calc R . . . .
C57 C 0.7085(5) 0.3859(11) 0.0341(5) 0.048(4) Uani 1 1 d . . . . .
C58 C 0.7310(6) 0.4384(12) 0.0662(6) 0.066(5) Uani 1 1 d . . . . .
H58 H 0.7498 0.4094 0.0884 0.079 Uiso 1 1 calc R . . . .
C59 C 0.7263(6) 0.5337(14) 0.0666(7) 0.074(6) Uani 1 1 d . . . . .
H59 H 0.7424 0.5694 0.0883 0.089 Uiso 1 1 calc R . . . .
C64 C 0.6586(5) -0.0307(12) -0.0787(4) 0.049(4) Uani 1 1 d . . . . .
H64 H 0.6602 -0.0956 -0.0803 0.059 Uiso 1 1 calc R . . . .
C63 C 0.6785(5) 0.0100(10) -0.0427(5) 0.050(4) Uani 1 1 d . . . . .
H63 H 0.6929 -0.0256 -0.0201 0.060 Uiso 1 1 calc R . . . .
C62 C 0.6770(4) 0.1043(10) -0.0401(4) 0.038(3) Uani 1 1 d . . . . .
C61 C 0.6543(5) 0.1535(11) -0.0737(5) 0.057(5) Uani 1 1 d . . . . .
H61 H 0.6522 0.2184 -0.0727 0.068 Uiso 1 1 calc R . . . .
C60 C 0.6345(5) 0.1044(12) -0.1089(5) 0.059(5) Uani 1 1 d . . . . .
H60 H 0.6186 0.1372 -0.1318 0.071 Uiso 1 1 calc R . . . .
C65 C 0.8385(5) 0.1152(10) 0.1465(4) 0.043(4) Uani 1 1 d . . . . .
H65 H 0.8547 0.1486 0.1690 0.052 Uiso 1 1 calc R . . . .
C66 C 0.8091(5) 0.1604(10) 0.1180(4) 0.044(4) Uani 1 1 d . . . . .
H66 H 0.8062 0.2248 0.1203 0.053 Uiso 1 1 calc R . . . .
C67 C 0.7836(4) 0.1139(10) 0.0858(4) 0.034(3) Uani 1 1 d . . . . .
C68 C 0.7899(5) 0.0172(11) 0.0845(4) 0.042(4) Uani 1 1 d . . . . .
H68 H 0.7728 -0.0185 0.0635 0.051 Uiso 1 1 calc R . . . .
C70 C 0.7145(5) 0.2859(10) 0.0317(5) 0.040(3) Uani 1 1 d . . . . .
C71 C 0.7002(4) 0.1535(10) -0.0034(5) 0.041(4) Uani 1 1 d . . . . .
C72 C 0.7503(4) 0.1582(10) 0.0549(4) 0.037(3) Uani 1 1 d . . . . .
N1 N 0.4402(4) 0.5962(9) 0.6954(4) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.6559(6) 0.3954(11) 0.5797(6) 0.086(6) Uani 1 1 d D . . . .
N3 N 0.5947(4) 0.0510(9) 0.7953(4) 0.049(3) Uani 1 1 d . . . . .
N4 N 0.5519(4) 0.4162(9) 0.6605(4) 0.043(3) Uani 1 1 d . . . . .
N5 N 0.5913(3) 0.2844(9) 0.6868(3) 0.038(3) Uani 1 1 d . . . . .
N6 N 0.5384(3) 0.3342(8) 0.7170(3) 0.035(3) Uani 1 1 d . . . . .
N7 N 0.7009(5) 0.5537(10) 0.5405(6) 0.063(4) Uani 1 1 d D . . . .
N8 N 0.8463(4) 1.1059(9) 0.6463(4) 0.043(3) Uani 1 1 d . . . . .
N9 N 0.6409(4) 1.1154(8) 0.3911(3) 0.041(3) Uani 1 1 d D . . . .
N10 N 0.7476(3) 0.8797(8) 0.5631(4) 0.035(3) Uani 1 1 d . . . . .
N11 N 0.7315(3) 1.0186(8) 0.5251(3) 0.034(3) Uani 1 1 d . . . . .
N12 N 0.6934(4) 0.8841(8) 0.5025(4) 0.037(3) Uani 1 1 d . . . . .
N13 N 0.6025(4) 1.0814(9) 0.2951(4) 0.044(3) Uani 1 1 d D . . . .
N14 N 0.4387(4) 0.5425(9) 0.1935(3) 0.040(3) Uani 1 1 d . . . . .
N15 N 0.6563(4) 0.7298(10) 0.0789(4) 0.051(3) Uani 1 1 d D . . . .
N16 N 0.5410(3) 0.8004(9) 0.2168(3) 0.036(3) Uani 1 1 d . . . . .
N17 N 0.5536(3) 0.7146(9) 0.1616(3) 0.040(3) Uani 1 1 d . . . . .
N18 N 0.5933(4) 0.8458(9) 0.1859(4) 0.044(3) Uani 1 1 d . . . . .
N19 N 0.6988(5) 0.5740(10) 0.0360(6) 0.068(5) Uani 1 1 d D . . . .
N20 N 0.6371(4) 0.0132(9) -0.1115(4) 0.045(3) Uani 1 1 d D . . . .
N21 N 0.8452(4) 0.0246(8) 0.1438(4) 0.041(3) Uani 1 1 d . . . . .
N22 N 0.6908(4) 0.2424(9) -0.0010(4) 0.042(3) Uani 1 1 d . . . . .
N23 N 0.7303(4) 0.1084(8) 0.0239(4) 0.040(3) Uani 1 1 d . . . . .
N24 N 0.7445(4) 0.2477(9) 0.0609(4) 0.042(3) Uani 1 1 d . . . . .
Zn1 Zn 0.38917(5) 0.67375(13) 0.69126(5) 0.0418(4) Uani 0.85(3) 1 d D . P A 1
Br1 Br 0.36974(12) 0.6445(7) 0.75224(12) 0.0464(12) Uani 0.85(3) 1 d D . P A 1
Br2 Br 0.39967(18) 0.8150(3) 0.6626(2) 0.0518(10) Uani 0.85(3) 1 d D . P A 1
Zn1A Zn 0.38917(5) 0.67375(13) 0.69126(5) 0.0418(4) Uani 0.15(3) 1 d D . P A 2
Br1A Br 0.3661(6) 0.676(3) 0.7485(6) 0.0464(12) Uani 0.15(3) 1 d D . P A 2
Br2A Br 0.3992(12) 0.8065(18) 0.6538(9) 0.0518(10) Uani 0.15(3) 1 d D . P A 2
Zn2 Zn 0.6936(4) 0.4116(6) 0.5416(4) 0.065(3) Uani 0.473(8) 1 d D . P B 1
Br3 Br 0.7560(3) 0.3440(5) 0.5739(5) 0.074(3) Uani 0.473(8) 1 d . . P B 1
Br4 Br 0.6574(4) 0.3728(4) 0.4751(3) 0.077(4) Uani 0.473(8) 1 d D . P B 1
Zn2A Zn 0.7031(7) 0.4130(12) 0.5508(6) 0.065(3) Uani 0.284(10) 1 d D . P B 2
Br3A Br 0.7663(4) 0.3647(10) 0.5932(5) 0.074(3) Uani 0.284(10) 1 d . . P B 2
Br4A Br 0.6772(6) 0.3602(12) 0.4849(5) 0.077(4) Uani 0.284(10) 1 d D . P B 2
Zn2B Zn 0.6803(5) 0.4157(9) 0.5282(5) 0.065(3) Uani 0.265(7) 1 d D . P B 3
Br3B Br 0.7404(4) 0.3303(7) 0.5498(5) 0.074(3) Uani 0.265(7) 1 d . . P B 3
Br4B Br 0.6369(5) 0.3861(12) 0.4638(5) 0.077(4) Uani 0.265(7) 1 d D . P B 3
Zn6 Zn 0.88873(5) -0.04097(12) 0.18888(5) 0.0376(4) Uani 1 1 d . . . . .
Br11 Br 0.90267(5) -0.17941(11) 0.15920(5) 0.0466(4) Uani 1 1 d . . . . .
Br12 Br 0.86721(5) -0.02517(13) 0.24886(5) 0.0510(4) Uani 1 1 d . . . . .
Zn3 Zn 0.6053(7) 1.1870(15) 0.3383(6) 0.0406(5) Uani 0.084(4) 1 d D . P C 1
Br5 Br 0.6553(9) 1.2736(16) 0.3153(7) 0.0595(6) Uani 0.084(4) 1 d D . P C 1
Br6 Br 0.5417(9) 1.230(2) 0.3512(8) 0.0899(9) Uani 0.084(4) 1 d D . P C 1
Zn3A Zn 0.62169(7) 1.18587(15) 0.33664(6) 0.0406(5) Uani 0.916(4) 1 d D . P C 2
Br5A Br 0.68230(7) 1.24645(14) 0.32522(6) 0.0595(6) Uani 0.916(4) 1 d D . P C 2
Br6A Br 0.56513(9) 1.27516(19) 0.33795(7) 0.0899(9) Uani 0.916(4) 1 d D . P C 2
Zn4 Zn 0.7042(7) 0.7114(12) 0.0561(7) 0.0480(11) Uani 0.096(6) 1 d D . P D 2
Br7 Br 0.7616(6) 0.7632(13) 0.1053(10) 0.0652(15) Uani 0.096(6) 1 d . . P D 2
Br8 Br 0.6813(9) 0.7730(16) -0.0100(7) 0.0636(13) Uani 0.096(6) 1 d D . P D 2
Zn4A Zn 0.6978(6) 0.7133(11) 0.0458(7) 0.0480(11) Uani 0.191(8) 1 d D . P D 1
Br7A Br 0.7605(5) 0.7740(10) 0.0821(10) 0.0652(15) Uani 0.191(8) 1 d . . P D 1
Br8A Br 0.6679(9) 0.7605(10) -0.0205(6) 0.0636(13) Uani 0.191(8) 1 d D . P D 1
Zn4B Zn 0.68714(16) 0.7166(3) 0.03260(16) 0.0480(11) Uani 0.683(11) 1 d D . P D
3
Br7B Br 0.74982(13) 0.7906(2) 0.0591(2) 0.0652(15) Uani 0.683(11) 1 d . . P D 3
Br8B Br 0.6461(2) 0.7504(2) -0.03255(13) 0.0636(13) Uani 0.683(11) 1 d D . P D
3
Zn5 Zn 0.6117(12) -0.063(3) -0.1622(10) 0.065(3) Uani 0.33(3) 1 d D . P E 1
Br9 Br 0.6677(9) -0.1298(12) -0.1772(6) 0.112(3) Uani 0.33(3) 1 d . . P E 1
Br10 Br 0.5475(13) -0.118(3) -0.1621(7) 0.130(4) Uani 0.33(3) 1 d D . P E 1
Zn5A Zn 0.6055(6) -0.0526(12) -0.1640(5) 0.065(3) Uani 0.67(3) 1 d D . P E 2
Br9A Br 0.6528(5) -0.1501(7) -0.1859(3) 0.112(3) Uani 0.67(3) 1 d . . P E 2
Br1N Br 0.5463(6) -0.1109(14) -0.1501(4) 0.130(4) Uani 0.67(3) 1 d D . P E 2
C73 C 0.7441(9) 0.0997(19) 0.7596(10) 0.093(7) Uani 0.827(15) 1 d . U P F 1
H73 H 0.7708 0.1310 0.7619 0.111 Uiso 0.827(15) 1 calc R . P F 1
C74 C 0.7508(8) 0.0056(18) 0.7740(9) 0.090(7) Uani 0.827(15) 1 d D U P F 1
H74 H 0.7234 -0.0229 0.7707 0.108 Uiso 0.827(15) 1 calc R . P F 1
C75 C 0.7716(8) -0.0450(17) 0.7438(9) 0.088(7) Uani 0.827(15) 1 d . U P F 1
H75A H 0.7765 -0.1098 0.7524 0.105 Uiso 0.827(15) 1 calc R . P F 1
H75B H 0.7984 -0.0163 0.7453 0.105 Uiso 0.827(15) 1 calc R . P F 1
C76 C 0.7443(8) -0.0415(19) 0.6973(10) 0.088(6) Uani 0.827(15) 1 d . U P F 1
H76A H 0.7588 -0.0726 0.6792 0.106 Uiso 0.827(15) 1 calc R . P F 1
H76B H 0.7182 -0.0738 0.6952 0.106 Uiso 0.827(15) 1 calc R . P F 1
C77 C 0.7361(7) 0.0563(17) 0.6842(9) 0.086(6) Uani 0.827(15) 1 d D U P F 1
H77 H 0.7623 0.0870 0.6837 0.103 Uiso 0.827(15) 1 calc R . P F 1
C78 C 0.7175(7) 0.105(2) 0.7148(10) 0.092(7) Uani 0.827(15) 1 d . U P F 1
H78A H 0.6905 0.0771 0.7135 0.111 Uiso 0.827(15) 1 calc R . P F 1
H78B H 0.7130 0.1700 0.7068 0.111 Uiso 0.827(15) 1 calc R . P F 1
O1 O 0.7201(6) 0.1503(11) 0.7831(6) 0.088(6) Uani 0.827(15) 1 d . . P F 1
C79 C 0.7341(7) 0.2291(17) 0.8010(7) 0.066(6) Uani 0.827(15) 1 d . . P F 1
C80 C 0.7042(7) 0.2729(16) 0.8213(9) 0.083(8) Uani 0.827(15) 1 d . . P F 1
H80A H 0.6816 0.2994 0.8003 0.124 Uiso 0.827(15) 1 calc GR . P F 1
H80B H 0.7179 0.3213 0.8398 0.124 Uiso 0.827(15) 1 calc GR . P F 1
H80C H 0.6937 0.2265 0.8368 0.124 Uiso 0.827(15) 1 calc GR . P F 1
O2 O 0.7655(5) 0.2620(13) 0.7981(6) 0.080(5) Uani 0.827(15) 1 d . . P F 1
C81 C 0.7833(14) -0.106(2) 0.8333(15) 0.162(18) Uani 0.827(15) 1 d D . P F 1
H81A H 0.7750 -0.1155 0.8588 0.243 Uiso 0.827(15) 1 calc GR . P F 1
H81B H 0.8125 -0.1181 0.8382 0.243 Uiso 0.827(15) 1 calc GR . P F 1
H81C H 0.7680 -0.1476 0.8122 0.243 Uiso 0.827(15) 1 calc GR . P F 1
C82 C 0.7744(8) -0.0069(14) 0.8192(10) 0.097(7) Uani 0.827(15) 1 d D U P F 1
H82 H 0.7581 0.0218 0.8366 0.116 Uiso 0.827(15) 1 calc R . P F 1
C83 C 0.8157(8) 0.0404(19) 0.8286(10) 0.101(9) Uani 0.827(15) 1 d D U P F 1
H83A H 0.8302 0.0223 0.8083 0.152 Uiso 0.827(15) 1 calc GR . P F 1
H83B H 0.8316 0.0225 0.8560 0.152 Uiso 0.827(15) 1 calc GR . P F 1
H83C H 0.8117 0.1070 0.8277 0.152 Uiso 0.827(15) 1 calc GR . P F 1
C84 C 0.7088(8) 0.055(2) 0.6427(9) 0.108(11) Uani 0.827(15) 1 d D . P F 1
H84A H 0.7230 0.0277 0.6237 0.162 Uiso 0.827(15) 1 calc GR . P F 1
H84B H 0.7005 0.1176 0.6340 0.162 Uiso 0.827(15) 1 calc GR . P F 1
H84C H 0.6846 0.0182 0.6426 0.162 Uiso 0.827(15) 1 calc GR . P F 1
C85 C 0.2527(6) 0.5254(16) 0.2639(8) 0.066(6) Uani 0.883(16) 1 d . . P G 1
H85 H 0.2736 0.4937 0.2527 0.079 Uiso 0.883(16) 1 calc R . P G 1
C86 C 0.2298(7) 0.5879(14) 0.2331(7) 0.072(6) Uani 0.883(16) 1 d D . P G 1
H86 H 0.2082 0.6178 0.2439 0.086 Uiso 0.883(16) 1 calc R . P G 1
C87 C 0.2585(9) 0.6628(17) 0.2244(9) 0.090(8) Uani 0.883(16) 1 d . . P G 1
H87A H 0.2427 0.7067 0.2041 0.109 Uiso 0.883(16) 1 calc R . P G 1
H87B H 0.2793 0.6342 0.2125 0.109 Uiso 0.883(16) 1 calc R . P G 1
C88 C 0.2806(11) 0.7161(18) 0.2650(11) 0.117(12) Uani 0.883(16) 1 d . . P G 1
H88A H 0.2603 0.7535 0.2741 0.140 Uiso 0.883(16) 1 calc R . P G 1
H88B H 0.3011 0.7584 0.2589 0.140 Uiso 0.883(16) 1 calc R . P G 1
C89 C 0.3025(9) 0.6484(19) 0.3009(8) 0.099(9) Uani 0.883(16) 1 d D . P G 1
H89 H 0.3261 0.6197 0.2930 0.119 Uiso 0.883(16) 1 calc R . P G 1
C90 C 0.2750(6) 0.5742(15) 0.3064(7) 0.069(6) Uani 0.883(16) 1 d . . P G 1
H90A H 0.2542 0.5995 0.3191 0.083 Uiso 0.883(16) 1 calc R . P G 1
H90B H 0.2909 0.5278 0.3253 0.083 Uiso 0.883(16) 1 calc R . P G 1
O3 O 0.2254(4) 0.4563(10) 0.2739(5) 0.069(4) Uani 0.883(16) 1 d . . P G 1
C91 C 0.2388(6) 0.3761(15) 0.2867(7) 0.069(6) Uani 0.883(16) 1 d . . P G 1
C92 C 0.2086(7) 0.3126(17) 0.2953(9) 0.097(9) Uani 0.883(16) 1 d . . P G 1
H92A H 0.1939 0.3426 0.3132 0.146 Uiso 0.883(16) 1 calc GR . P G 1
H92B H 0.2224 0.2578 0.3090 0.146 Uiso 0.883(16) 1 calc GR . P G 1
H92C H 0.1893 0.2948 0.2696 0.146 Uiso 0.883(16) 1 calc GR . P G 1
O4 O 0.2755(4) 0.3529(11) 0.2938(5) 0.077(5) Uani 0.883(16) 1 d . . P G 1
C93 C 0.1765(12) 0.596(3) 0.1737(12) 0.165(17) Uani 0.883(16) 1 d . U P G 1
H93A H 0.1881 0.6464 0.1611 0.247 Uiso 0.883(16) 1 calc GR . P G 1
H93B H 0.1634 0.6216 0.1941 0.247 Uiso 0.883(16) 1 calc GR . P G 1
H93C H 0.1561 0.5637 0.1526 0.247 Uiso 0.883(16) 1 calc GR . P G 1
C94 C 0.2090(7) 0.5325(18) 0.1939(7) 0.081(7) Uani 0.883(16) 1 d D U P G 1
H94 H 0.1963 0.4761 0.2021 0.097 Uiso 0.883(16) 1 calc R . P G 1
C95 C 0.2403(7) 0.5047(18) 0.1714(7) 0.081(7) Uani 0.883(16) 1 d . . P G 1
H95A H 0.2616 0.5516 0.1754 0.121 Uiso 0.883(16) 1 calc GR . P G 1
H95B H 0.2271 0.4984 0.1421 0.121 Uiso 0.883(16) 1 calc GR . P G 1
H95C H 0.2525 0.4459 0.1822 0.121 Uiso 0.883(16) 1 calc GR . P G 1
C96 C 0.3192(10) 0.702(2) 0.3395(8) 0.120(12) Uani 0.883(16) 1 d D . P G 1
H96A H 0.3420 0.7404 0.3364 0.180 Uiso 0.883(16) 1 calc GR . P G 1
H96B H 0.3288 0.6602 0.3626 0.180 Uiso 0.883(16) 1 calc GR . P G 1
H96C H 0.2978 0.7418 0.3449 0.180 Uiso 0.883(16) 1 calc GR . P G 1
C97 C 0.4177(12) 0.844(2) 0.2832(17) 0.09(3) Uani 0.266(10) 1 d D . P H 1
H97 H 0.4072 0.8502 0.2529 0.103 Uiso 0.266(10) 1 calc R . P H 1
Cl1 Cl 0.4715(11) 0.855(2) 0.3002(9) 0.160(17) Uani 0.266(10) 1 d D . P H 1
Cl2 Cl 0.3921(9) 0.9180(15) 0.3110(8) 0.109(9) Uani 0.266(10) 1 d D . P H 1
Cl3 Cl 0.4126(12) 0.730(2) 0.3005(10) 0.150(15) Uani 0.266(10) 1 d D . P H 1
C98 C 0.1072(14) 0.530(6) 0.0432(18) 0.33(3) Uani 0.358(16) 1 d D U P I -1
H98 H 0.1076 0.5989 0.0433 0.393 Uiso 0.358(16) 1 calc R . P I -1
Cl4 Cl 0.1568(12) 0.481(2) 0.0535(9) 0.194(15) Uani 0.358(16) 1 d D U P I -1
Cl5 Cl 0.0773(17) 0.484(7) -0.0039(16) 0.41(4) Uani 0.358(16) 1 d D U P I -1
Cl6 Cl 0.0905(17) 0.484(5) 0.0850(17) 0.35(3) Uani 0.358(16) 1 d D U P I -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'
Br Br 0.2850 0.9360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0530 0.0510 '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 0.2560 0.5210 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 H1 117.1 . .
N1 C1 H1 117.1 . .
N1 C1 C2 125.8(15) . .
C1 C2 H2 122.0 . .
C3 C2 C1 116.0(14) . .
C3 C2 H2 122.0 . .
C2 C3 C4 119.5(14) . .
C2 C3 C16 119.4(14) . .
C4 C3 C16 120.8(14) . .
C3 C4 H4 120.0 . .
C5 C4 C3 120.0(15) . .
C5 C4 H4 120.0 . .
C4 C5 H5 119.8 . .
C4 C5 N1 120.4(14) . .
N1 C5 H5 119.8 . .
C7 C6 H6 119.5 . .
C7 C6 N2 121.0(18) . .
N2 C6 H6 119.5 . .
C6 C7 H7 118.9 . .
C6 C7 C8 122.3(19) . .
C8 C7 H7 118.9 . .
C7 C8 C9 117.2(16) . .
C7 C8 C17 122.1(15) . .
C9 C8 C17 120.4(15) . .
C8 C9 H9 118.8 . .
C10 C9 C8 122(2) . .
C10 C9 H9 118.8 . .
C9 C10 H10 121.3 . .
C9 C10 N2 117(2) . .
N2 C10 H10 121.3 . .
C12 C11 H11 119.4 . .
C12 C11 N3 121.1(16) . .
N3 C11 H11 119.4 . .
C11 C12 H12 120.5 . .
C11 C12 C13 118.9(15) . .
C13 C12 H12 120.5 . .
C12 C13 C14 119.2(14) . .
C12 C13 C18 120.9(13) . .
C14 C13 C18 119.8(14) . .
C13 C14 H14 121.7 . .
C15 C14 C13 116.6(15) . .
C15 C14 H14 121.7 . .
C14 C15 H15 117.6 . .
N3 C15 C14 124.9(16) . .
N3 C15 H15 117.6 . .
N4 C16 C3 117.3(14) . .
N4 C16 N6 126.1(13) . .
N6 C16 C3 116.5(12) . .
N4 C17 C8 118.0(13) . .
N4 C17 N5 126.7(13) . .
N5 C17 C8 115.3(13) . .
N5 C18 C13 116.6(13) . .
N6 C18 C13 118.3(12) . .
N6 C18 N5 125.1(13) . .
C20 C19 H19 117.2 . .
N7 C19 H19 117.2 . .
N7 C19 C20 125.6(19) . .
C19 C20 H20 122.0 . .
C19 C20 C21 115.9(19) . .
C21 C20 H20 122.0 . .
C20 C21 C34 120.0(16) . .
C22 C21 C20 119.6(15) . .
C22 C21 C34 120.4(14) . .
C21 C22 H22 121.3 . .
C23 C22 C21 117.4(18) . .
C23 C22 H22 121.3 . .
C22 C23 H23 117.9 . .
N7 C23 C22 124(2) . .
N7 C23 H23 117.9 . .
C25 C24 H24 117.8 . .
N8 C24 H24 117.8 . .
N8 C24 C25 124.4(15) . .
C68 C69 H69 119.4 . .
N21 C69 H69 119.4 . .
N21 C69 C68 121.2(14) . .
C24 C25 H25 121.3 . .
C26 C25 C24 117.3(14) . .
C26 C25 H25 121.3 . .
C25 C26 C35 119.1(13) . .
C27 C26 C25 120.5(15) . .
C27 C26 C35 120.4(14) . .
C26 C27 H27 121.4 . .
C28 C27 C26 117.2(16) . .
C28 C27 H27 121.4 . .
C27 C28 H28 117.4 . .
N8 C28 C27 125.2(15) . .
N8 C28 H28 117.4 . .
C30 C29 H29 117.6 . .
N9 C29 H29 117.6 . .
N9 C29 C30 124.7(14) . .
C29 C30 H30 120.6 . .
C29 C30 C31 118.8(15) . .
C31 C30 H30 120.6 . .
C30 C31 C36 120.4(14) . .
C32 C31 C30 117.9(14) . .
C32 C31 C36 121.5(13) . .
C31 C32 H32 120.1 . .
C31 C32 C33 119.9(13) . .
C33 C32 H32 120.1 . .
C32 C33 H33 119.6 . .
N9 C33 C32 120.9(13) . .
N9 C33 H33 119.6 . .
N10 C34 C21 116.7(12) . .
N12 C34 C21 116.0(13) . .
N12 C34 N10 127.0(13) . .
N10 C35 C26 117.7(12) . .
N10 C35 N11 123.3(13) . .
N11 C35 C26 119.1(14) . .
N11 C36 C31 115.8(12) . .
N11 C36 N12 126.2(12) . .
N12 C36 C31 118.0(12) . .
C38 C37 H37 119.4 . .
N13 C37 H37 119.4 . .
N13 C37 C38 121.2(15) . .
C37 C38 H38 120.3 . .
C39 C38 C37 119.4(14) . .
C39 C38 H38 120.3 . .
C38 C39 C52 122.3(13) . .
C40 C39 C38 119.4(14) . .
C40 C39 C52 118.2(13) . .
C39 C40 H40 120.2 . .
C39 C40 C41 119.7(15) . .
C41 C40 H40 120.2 . .
C40 C41 H41 119.1 . .
N13 C41 C40 121.8(15) . .
N13 C41 H41 119.1 . .
C45 C46 H46 119.8 . .
N14 C46 H46 119.8 . .
N14 C46 C45 120.4(15) . .
C46 C45 H45 119.1 . .
C44 C45 C46 121.8(15) . .
C44 C45 H45 119.1 . .
C45 C44 C43 117.8(14) . .
C45 C44 C53 121.8(12) . .
C43 C44 C53 120.4(13) . .
C44 C43 H43 121.6 . .
C42 C43 C44 116.9(14) . .
C42 C43 H43 121.6 . .
C43 C42 H42 118.1 . .
N14 C42 C43 123.7(14) . .
N14 C42 H42 118.1 . .
C48 C47 H47 119.3 . .
N15 C47 H47 119.3 . .
N15 C47 C48 121.3(17) . .
C47 C48 H48 120.1 . .
C49 C48 C47 119.9(16) . .
C49 C48 H48 120.1 . .
C48 C49 C50 116.9(15) . .
C48 C49 C54 121.1(13) . .
C50 C49 C54 121.3(13) . .
C49 C50 H50 121.7 . .
C49 C50 C51 116.6(15) . .
C51 C50 H50 121.7 . .
C50 C51 H51 118.1 . .
N15 C51 C50 123.9(16) . .
N15 C51 H51 118.1 . .
N16 C52 C39 115.9(12) . .
N18 C52 C39 117.3(12) . .
N18 C52 N16 126.8(13) . .
N16 C53 C44 117.0(12) . .
N17 C53 C44 117.0(12) . .
N17 C53 N16 126.1(13) . .
N17 C54 C49 117.9(13) . .
N18 C54 C49 116.6(12) . .
N18 C54 N17 125.5(13) . .
C56 C55 H55 120.7 . .
N19 C55 H55 120.7 . .
N19 C55 C56 119(2) . .
C55 C56 H56 118.8 . .
C57 C56 C55 122.3(19) . .
C57 C56 H56 118.8 . .
C56 C57 C58 116.9(16) . .
C56 C57 C70 120.9(16) . .
C58 C57 C70 122.3(16) . .
C57 C58 H58 119.5 . .
C57 C58 C59 121.0(18) . .
C59 C58 H58 119.5 . .
C58 C59 H59 120.4 . .
N19 C59 C58 119.3(18) . .
N19 C59 H59 120.4 . .
C63 C64 H64 117.5 . .
N20 C64 H64 117.5 . .
N20 C64 C63 125.0(15) . .
C64 C63 H63 120.8 . .
C64 C63 C62 118.4(14) . .
C62 C63 H63 120.8 . .
C63 C62 C61 118.7(14) . .
C63 C62 C71 121.4(13) . .
C61 C62 C71 119.8(13) . .
C62 C61 H61 121.0 . .
C62 C61 C60 118.1(14) . .
C60 C61 H61 121.0 . .
C61 C60 H60 118.7 . .
N20 C60 C61 122.5(15) . .
N20 C60 H60 118.7 . .
C66 C65 H65 119.0 . .
N21 C65 H65 119.0 . .
N21 C65 C66 122.0(13) . .
C65 C66 H66 119.5 . .
C65 C66 C67 121.0(14) . .
C67 C66 H66 119.5 . .
C66 C67 C68 116.1(13) . .
C66 C67 C72 123.6(13) . .
C68 C67 C72 120.3(12) . .
C69 C68 C67 120.5(13) . .
C69 C68 H68 119.7 . .
C67 C68 H68 119.7 . .
N22 C70 C57 116.7(14) . .
N24 C70 C57 117.2(14) . .
N24 C70 N22 126.0(14) . .
N22 C71 C62 115.9(13) . .
N22 C71 N23 125.1(13) . .
N23 C71 C62 118.9(12) . .
N23 C72 C67 117.8(12) . .
N23 C72 N24 126.5(13) . .
N24 C72 C67 115.6(12) . .
C1 N1 C5 117.9(13) . .
C1 N1 Zn1 122.2(10) . .
C1 N1 Zn1A 122.2(10) . .
C5 N1 Zn1 119.6(10) . .
C5 N1 Zn1A 119.6(10) . .
C6 N2 C10 119.1(16) . .
C6 N2 Zn2 119.3(14) . .
C6 N2 Zn2A 110.4(15) . .
C6 N2 Zn2B 132.7(14) . .
C10 N2 Zn2 121.5(16) . .
C10 N2 Zn2A 130.3(16) . .
C10 N2 Zn2B 107.4(16) . .
C11 N3 Zn5 122.5(16) . 1_556
C11 N3 Zn5A 117.3(13) . 1_556
C15 N3 C11 119.2(14) . .
C15 N3 Zn5 118.3(16) . 1_556
C15 N3 Zn5A 123.5(13) . 1_556
C17 N4 C16 114.0(13) . .
C17 N5 C18 113.7(12) . .
C18 N6 C16 114.0(11) . .
C19 N7 Zn2 122.7(13) . .
C19 N7 Zn2A 112.4(14) . .
C19 N7 Zn2B 137.3(14) . .
C23 N7 C19 117.1(16) . .
C23 N7 Zn2 120.2(16) . .
C23 N7 Zn2A 130.4(17) . .
C23 N7 Zn2B 105.6(15) . .
C24 N8 C28 115.4(14) . .
C24 N8 Zn1 121.8(11) . 3
C24 N8 Zn1A 121.8(11) . 3
C28 N8 Zn1 122.7(10) . 3
C28 N8 Zn1A 122.7(10) . 3
C29 N9 C33 117.6(12) . .
C29 N9 Zn3 121.7(11) . .
C29 N9 Zn3A 124.1(10) . .
C33 N9 Zn3 120.4(11) . .
C33 N9 Zn3A 117.3(9) . .
C34 N10 C35 114.2(12) . .
C36 N11 C35 115.4(12) . .
C34 N12 C36 113.9(12) . .
C37 N13 Zn3 107.5(12) . .
C37 N13 Zn3A 123.2(11) . .
C41 N13 C37 118.2(14) . .
C41 N13 Zn3 134.3(12) . .
C41 N13 Zn3A 118.5(10) . .
C46 N14 C42 119.3(13) . .
C46 N14 Zn6 118.9(10) . 3_455
C42 N14 Zn6 121.8(10) . 3_455
C47 N15 C51 119.9(15) . .
C47 N15 Zn4 104.5(13) . .
C47 N15 Zn4A 112.3(13) . .
C47 N15 Zn4B 122.2(12) . .
C51 N15 Zn4 134.3(13) . .
C51 N15 Zn4A 127.7(13) . .
C51 N15 Zn4B 117.6(12) . .
C53 N16 C52 112.3(12) . .
C53 N17 C54 114.5(12) . .
C52 N18 C54 114.7(12) . .
C55 N19 Zn4 137.6(16) . .
C55 N19 Zn4A 127.9(16) . .
C55 N19 Zn4B 114.2(14) . .
C59 N19 C55 121.9(16) . .
C59 N19 Zn4 100.6(14) . .
C59 N19 Zn4A 110.2(15) . .
C59 N19 Zn4B 123.9(14) . .
C64 N20 C60 117.3(14) . .
C64 N20 Zn5 117.6(17) . .
C64 N20 Zn5A 123.2(12) . .
C60 N20 Zn5 125.2(16) . .
C60 N20 Zn5A 119.4(12) . .
C69 N21 Zn6 120.3(10) . .
C65 N21 C69 119.1(13) . .
C65 N21 Zn6 120.3(10) . .
C71 N22 C70 113.8(13) . .
C72 N23 C71 114.8(12) . .
C70 N24 C72 113.8(12) . .
N1 Zn1 N8 102.1(5) . 3_445
N1 Zn1 Br1 105.3(4) . .
N1 Zn1 Br2 107.4(4) . .
N8 Zn1 Br1 104.6(4) 3_445 .
N8 Zn1 Br2 105.7(4) 3_445 .
Br2 Zn1 Br1 128.82(14) . .
N1 Zn1A N8 102.1(5) . 3_445
N1 Zn1A Br1A 115.1(10) . .
N1 Zn1A Br2A 104.6(11) . .
N8 Zn1A Br1A 107.5(7) 3_445 .
N8 Zn1A Br2A 99.7(9) 3_445 .
Br1A Zn1A Br2A 124.6(10) . .
N2 Zn2 N7 102.9(7) . .
N2 Zn2 Br3 107.2(7) . .
N2 Zn2 Br4 108.5(8) . .
N7 Zn2 Br3 109.3(6) . .
N7 Zn2 Br4 104.9(7) . .
Br3 Zn2 Br4 122.4(4) . .
N2 Zn2A Br3A 111.5(11) . .
N2 Zn2A Br4A 105.2(11) . .
N7 Zn2A N2 101.6(10) . .
N7 Zn2A Br3A 112.6(11) . .
N7 Zn2A Br4A 100.3(10) . .
Br4A Zn2A Br3A 123.2(9) . .
N2 Zn2B N7 98.7(8) . .
N2 Zn2B Br3B 99.3(8) . .
N2 Zn2B Br4B 116.8(10) . .
N7 Zn2B Br3B 103.0(8) . .
N7 Zn2B Br4B 116.9(9) . .
Br4B Zn2B Br3B 118.8(7) . .
N14 Zn6 N21 101.6(5) 3_545 .
N14 Zn6 Br11 106.7(4) 3_545 .
N14 Zn6 Br12 108.2(3) 3_545 .
N21 Zn6 Br11 105.5(3) . .
N21 Zn6 Br12 105.7(4) . .
Br12 Zn6 Br11 126.57(9) . .
N9 Zn3 Br5 103.3(11) . .
N9 Zn3 Br6 108.5(11) . .
N13 Zn3 N9 97.7(10) . .
N13 Zn3 Br5 94.0(10) . .
N13 Zn3 Br6 115.9(12) . .
Br6 Zn3 Br5 131.8(14) . .
N9 Zn3A N13 102.2(5) . .
N9 Zn3A Br5A 104.1(4) . .
N9 Zn3A Br6A 109.6(4) . .
N13 Zn3A Br5A 107.5(4) . .
N13 Zn3A Br6A 108.0(4) . .
Br6A Zn3A Br5A 123.46(13) . .
N15 Zn4 N19 103.9(10) . .
N15 Zn4 Br7 107.2(11) . .
N15 Zn4 Br8 102.3(11) . .
N19 Zn4 Br7 121.6(12) . .
N19 Zn4 Br8 94.4(11) . .
Br7 Zn4 Br8 124.4(12) . .
N15 Zn4A N19 104.4(10) . .
N15 Zn4A Br7A 109.5(8) . .
N15 Zn4A Br8A 107.7(9) . .
N19 Zn4A Br7A 114.0(10) . .
N19 Zn4A Br8A 99.1(9) . .
Br8A Zn4A Br7A 120.6(9) . .
N15 Zn4B N19 99.9(6) . .
N15 Zn4B Br7B 104.5(4) . .
N15 Zn4B Br8B 113.0(4) . .
N19 Zn4B Br7B 107.0(5) . .
N19 Zn4B Br8B 108.4(6) . .
Br8B Zn4B Br7B 121.7(2) . .
N3 Zn5 Br9 105.8(19) 1_554 .
N3 Zn5 Br10 100.2(18) 1_554 .
N20 Zn5 N3 97.0(16) . 1_554
N20 Zn5 Br9 102.7(15) . .
N20 Zn5 Br10 112.5(17) . .
Br9 Zn5 Br10 133(2) . .
N3 Zn5A N20 101.6(9) 1_554 .
N3 Zn5A Br9A 104.7(10) 1_554 .
N3 Zn5A Br1N 113.3(10) 1_554 .
N20 Zn5A Br9A 107.5(8) . .
N20 Zn5A Br1N 106.3(9) . .
Br1N Zn5A Br9A 121.6(10) . .
C74 C73 H73 110.1 . .
C74 C73 C78 112(3) . .
C74 C73 O1 111(2) . .
C78 C73 H73 110.1 . .
O1 C73 H73 110.1 . .
O1 C73 C78 104(2) . .
C73 C74 H74 107.1 . .
C73 C74 C75 106(2) . .
C73 C74 C82 116(2) . .
C75 C74 H74 107.1 . .
C82 C74 H74 107.1 . .
C82 C74 C75 112(2) . .
C74 C75 H75A 109.2 . .
C74 C75 H75B 109.2 . .
C74 C75 C76 112(2) . .
H75A C75 H75B 107.9 . .
C76 C75 H75A 109.2 . .
C76 C75 H75B 109.2 . .
C75 C76 H76A 109.7 . .
C75 C76 H76B 109.7 . .
H76A C76 H76B 108.2 . .
C77 C76 C75 110(2) . .
C77 C76 H76A 109.7 . .
C77 C76 H76B 109.7 . .
C76 C77 H77 109.5 . .
C76 C77 C78 109(3) . .
C78 C77 H77 109.5 . .
C84 C77 C76 107(2) . .
C84 C77 H77 109.5 . .
C84 C77 C78 113(2) . .
C73 C78 H78A 108.9 . .
C73 C78 H78B 108.9 . .
C77 C78 C73 114(2) . .
C77 C78 H78A 108.9 . .
C77 C78 H78B 108.9 . .
H78A C78 H78B 107.7 . .
C79 O1 C73 120(2) . .
O1 C79 C80 112(2) . .
O2 C79 O1 122(2) . .
O2 C79 C80 126(2) . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C82 C81 H81A 109.5 . .
C82 C81 H81B 109.5 . .
C82 C81 H81C 109.5 . .
C74 C82 H82 107.8 . .
C81 C82 C74 116(3) . .
C81 C82 H82 107.8 . .
C83 C82 C74 112(2) . .
C83 C82 C81 106(3) . .
C83 C82 H82 107.8 . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83B 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C77 C84 H84A 109.5 . .
C77 C84 H84B 109.5 . .
C77 C84 H84C 109.5 . .
H84A C84 H84B 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C86 C85 H85 108.9 . .
C86 C85 C90 113.8(19) . .
C86 C85 O3 110.1(17) . .
C90 C85 H85 108.9 . .
O3 C85 H85 108.9 . .
O3 C85 C90 106.2(17) . .
C85 C86 H86 108.8 . .
C85 C86 C87 109(2) . .
C85 C86 C94 109.0(19) . .
C87 C86 H86 108.8 . .
C87 C86 C94 112(2) . .
C94 C86 H86 108.8 . .
C86 C87 H87A 109.4 . .
C86 C87 H87B 109.4 . .
C86 C87 C88 111(2) . .
H87A C87 H87B 108.0 . .
C88 C87 H87A 109.4 . .
C88 C87 H87B 109.4 . .
C87 C88 H88A 109.2 . .
C87 C88 H88B 109.2 . .
C87 C88 C89 112(2) . .
H88A C88 H88B 107.9 . .
C89 C88 H88A 109.2 . .
C89 C88 H88B 109.2 . .
C88 C89 H89 107.6 . .
C90 C89 C88 111(2) . .
C90 C89 H89 107.6 . .
C90 C89 C96 113(2) . .
C96 C89 C88 110(2) . .
C96 C89 H89 107.6 . .
C85 C90 H90A 109.1 . .
C85 C90 H90B 109.1 . .
C89 C90 C85 112.5(19) . .
C89 C90 H90A 109.1 . .
C89 C90 H90B 109.1 . .
H90A C90 H90B 107.8 . .
C91 O3 C85 120.7(15) . .
O3 C91 C92 115.8(19) . .
O4 C91 O3 123.9(18) . .
O4 C91 C92 120(2) . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92B 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
H93A C93 H93B 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C94 C93 H93A 109.5 . .
C94 C93 H93B 109.5 . .
C94 C93 H93C 109.5 . .
C86 C94 H94 108.9 . .
C93 C94 C86 101(2) . .
C93 C94 H94 108.9 . .
C93 C94 C95 119(3) . .
C95 C94 C86 110.1(19) . .
C95 C94 H94 108.9 . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95B 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C89 C96 H96A 109.5 . .
C89 C96 H96B 109.5 . .
C89 C96 H96C 109.5 . .
H96A C96 H96B 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
Cl1 C97 H97 112.7 . .
Cl1 C97 Cl2 112(3) . .
Cl1 C97 Cl3 99(3) . .
Cl2 C97 H97 112.7 . .
Cl3 C97 H97 112.7 . .
Cl3 C97 Cl2 107(2) . .
Cl4 C98 H98 112.8 . .
Cl4 C98 Cl5 108(4) . .
Cl4 C98 Cl6 100(3) . .
Cl5 C98 H98 112.8 . .
Cl6 C98 H98 112.8 . .
Cl6 C98 Cl5 110(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9500 .
C1 C2 1.39(2) .
C1 N1 1.32(2) .
C2 H2 0.9500 .
C2 C3 1.39(2) .
C3 C4 1.41(2) .
C3 C16 1.47(2) .
C4 H4 0.9500 .
C4 C5 1.37(2) .
C5 H5 0.9500 .
C5 N1 1.379(19) .
C6 H6 0.9500 .
C6 C7 1.32(2) .
C6 N2 1.35(3) .
C7 H7 0.9500 .
C7 C8 1.34(2) .
C8 C9 1.37(3) .
C8 C17 1.50(2) .
C9 H9 0.9500 .
C9 C10 1.36(3) .
C10 H10 0.9500 .
C10 N2 1.39(3) .
C11 H11 0.9500 .
C11 C12 1.37(2) .
C11 N3 1.40(2) .
C12 H12 0.9500 .
C12 C13 1.41(2) .
C13 C14 1.41(2) .
C13 C18 1.46(2) .
C14 H14 0.9500 .
C14 C15 1.39(2) .
C15 H15 0.9500 .
C15 N3 1.28(2) .
C16 N4 1.332(18) .
C16 N6 1.354(19) .
C17 N4 1.325(19) .
C17 N5 1.340(19) .
C18 N5 1.364(18) .
C18 N6 1.338(18) .
C19 H19 0.9500 .
C19 C20 1.35(3) .
C19 N7 1.33(3) .
C20 H20 0.9500 .
C20 C21 1.41(2) .
C21 C22 1.38(2) .
C21 C34 1.51(2) .
C22 H22 0.9500 .
C22 C23 1.37(3) .
C23 H23 0.9500 .
C23 N7 1.31(3) .
C24 H24 0.9500 .
C24 C25 1.38(2) .
C24 N8 1.326(18) .
C69 H69 0.9500 .
C69 C68 1.36(2) .
C69 N21 1.352(17) .
C25 H25 0.9500 .
C25 C26 1.37(2) .
C26 C27 1.37(2) .
C26 C35 1.48(2) .
C27 H27 0.9500 .
C27 C28 1.36(2) .
C28 H28 0.9500 .
C28 N8 1.34(2) .
C29 H29 0.9500 .
C29 C30 1.36(2) .
C29 N9 1.317(19) .
C30 H30 0.9500 .
C30 C31 1.398(19) .
C31 C32 1.36(2) .
C31 C36 1.484(19) .
C32 H32 0.9500 .
C32 C33 1.409(19) .
C33 H33 0.9500 .
C33 N9 1.355(17) .
C34 N10 1.345(18) .
C34 N12 1.309(18) .
C35 N10 1.35(2) .
C35 N11 1.362(18) .
C36 N11 1.313(17) .
C36 N12 1.339(18) .
C37 H37 0.9500 .
C37 C38 1.39(2) .
C37 N13 1.37(2) .
C38 H38 0.9500 .
C38 C39 1.38(2) .
C39 C40 1.36(2) .
C39 C52 1.504(19) .
C40 H40 0.9500 .
C40 C41 1.39(2) .
C41 H41 0.9500 .
C41 N13 1.35(2) .
C46 H46 0.9500 .
C46 C45 1.39(2) .
C46 N14 1.292(19) .
C45 H45 0.9500 .
C45 C44 1.36(2) .
C44 C43 1.39(2) .
C44 C53 1.51(2) .
C43 H43 0.9500 .
C43 C42 1.39(2) .
C42 H42 0.9500 .
C42 N14 1.339(19) .
C47 H47 0.9500 .
C47 C48 1.42(2) .
C47 N15 1.25(2) .
C48 H48 0.9500 .
C48 C49 1.35(2) .
C49 C50 1.37(2) .
C49 C54 1.49(2) .
C50 H50 0.9500 .
C50 C51 1.40(2) .
C51 H51 0.9500 .
C51 N15 1.28(2) .
C52 N16 1.352(18) .
C52 N18 1.302(18) .
C53 N16 1.351(18) .
C53 N17 1.314(18) .
C54 N17 1.338(18) .
C54 N18 1.320(19) .
C55 H55 0.9500 .
C55 C56 1.40(2) .
C55 N19 1.34(3) .
C56 H56 0.9500 .
C56 C57 1.35(2) .
C57 C58 1.39(2) .
C57 C70 1.48(2) .
C58 H58 0.9500 .
C58 C59 1.40(3) .
C59 H59 0.9500 .
C59 N19 1.34(3) .
C64 H64 0.9500 .
C64 C63 1.36(2) .
C64 N20 1.324(19) .
C63 H63 0.9500 .
C63 C62 1.38(2) .
C62 C61 1.40(2) .
C62 C71 1.47(2) .
C61 H61 0.9500 .
C61 C60 1.40(2) .
C60 H60 0.9500 .
C60 N20 1.34(2) .
C65 H65 0.9500 .
C65 C66 1.36(2) .
C65 N21 1.349(19) .
C66 H66 0.9500 .
C66 C67 1.380(19) .
C67 C68 1.43(2) .
C67 C72 1.48(2) .
C68 H68 0.9500 .
C70 N22 1.347(19) .
C70 N24 1.34(2) .
C71 N22 1.345(19) .
C71 N23 1.358(18) .
C72 N23 1.310(18) .
C72 N24 1.344(19) .
N1 Zn1 2.044(12) .
N1 Zn1A 2.044(12) .
N2 Zn2 2.051(16) .
N2 Zn2A 2.10(2) .
N2 Zn2B 2.13(2) .
N3 Zn5 2.17(5) 1_556
N3 Zn5A 2.01(2) 1_556
N7 Zn2 2.090(17) .
N7 Zn2A 2.08(2) .
N7 Zn2B 2.14(2) .
N8 Zn1 2.065(13) 3
N8 Zn1A 2.065(13) 3
N9 Zn3 2.15(2) .
N9 Zn3A 2.060(11) .
N13 Zn3 2.11(2) .
N13 Zn3A 2.062(13) .
N14 Zn6 2.061(12) 3_455
N15 Zn4 1.99(2) .
N15 Zn4A 2.03(2) .
N15 Zn4B 2.103(13) .
N19 Zn4 2.11(2) .
N19 Zn4A 2.06(2) .
N19 Zn4B 2.115(16) .
N20 Zn5 2.04(2) .
N20 Zn5A 2.058(15) .
N21 Zn6 2.065(12) .
Zn1 N8 2.065(13) 3_445
Zn1 Br1 2.359(4) .
Zn1 Br2 2.344(4) .
Zn1A N8 2.065(13) 3_445
Zn1A Br1A 2.268(17) .
Zn1A Br2A 2.39(2) .
Zn2 Br3 2.335(11) .
Zn2 Br4 2.337(10) .
Zn2A Br3A 2.36(3) .
Zn2A Br4A 2.307(18) .
Zn2B Br3B 2.342(17) .
Zn2B Br4B 2.333(16) .
Zn6 N14 2.061(12) 3_545
Zn6 Br11 2.357(2) .
Zn6 Br12 2.336(2) .
Zn3 Br5 2.40(2) .
Zn3 Br6 2.40(2) .
Zn3A Br5A 2.362(3) .
Zn3A Br6A 2.331(3) .
Zn4 Br7 2.34(3) .
Zn4 Br8 2.35(2) .
Zn4A Br7A 2.34(2) .
Zn4A Br8A 2.312(16) .
Zn4B Br7B 2.349(5) .
Zn4B Br8B 2.334(5) .
Zn5 N3 2.17(5) 1_554
Zn5 Br9 2.31(5) .
Zn5 Br10 2.33(2) .
Zn5A N3 2.01(2) 1_554
Zn5A Br9A 2.40(2) .
Zn5A Br1N 2.339(11) .
C73 H73 1.0000 .
C73 C74 1.45(4) .
C73 C78 1.55(4) .
C73 O1 1.47(3) .
C74 H74 1.0000 .
C74 C75 1.57(3) .
C74 C82 1.54(3) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C75 C76 1.61(4) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C76 C77 1.50(4) .
C77 H77 1.0000 .
C77 C78 1.52(4) .
C77 C84 1.47(3) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
O1 C79 1.33(3) .
C79 C80 1.50(3) .
C79 O2 1.20(3) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C81 C82 1.53(3) .
C82 H82 1.0000 .
C82 C83 1.52(3) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85 1.0000 .
C85 C86 1.45(3) .
C85 C90 1.61(3) .
C85 O3 1.47(2) .
C86 H86 1.0000 .
C86 C87 1.54(3) .
C86 C94 1.56(3) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C87 C88 1.59(4) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C88 C89 1.59(4) .
C89 H89 1.0000 .
C89 C90 1.47(3) .
C89 C96 1.50(3) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
O3 C91 1.29(3) .
C91 C92 1.47(3) .
C91 O4 1.25(2) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C93 C94 1.47(4) .
C94 H94 1.0000 .
C94 C95 1.51(3) .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 H97 1.0000 .
C97 Cl1 1.78(3) .
C97 Cl2 1.80(3) .
C97 Cl3 1.79(3) .
C98 H98 1.0000 .
C98 Cl4 1.78(4) .
C98 Cl5 1.79(4) .
C98 Cl6 1.78(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 C2 C3 C4 -6(3) . . . .
C1 C2 C3 C16 -180.0(18) . . . .
C2 C1 N1 C5 3(3) . . . .
C2 C1 N1 Zn1 -169.2(19) . . . .
C2 C1 N1 Zn1A -169.2(19) . . . .
C2 C3 C4 C5 5(3) . . . .
C2 C3 C16 N4 -6(2) . . . .
C2 C3 C16 N6 178.3(17) . . . .
C3 C4 C5 N1 1(2) . . . .
C3 C16 N4 C17 177.2(14) . . . .
C3 C16 N6 C18 179.2(13) . . . .
C4 C3 C16 N4 -179.6(15) . . . .
C4 C3 C16 N6 4(2) . . . .
C4 C5 N1 C1 -4(2) . . . .
C4 C5 N1 Zn1 168.2(12) . . . .
C4 C5 N1 Zn1A 168.2(12) . . . .
C6 C7 C8 C9 8(3) . . . .
C6 C7 C8 C17 -178.7(19) . . . .
C7 C6 N2 C10 -1(4) . . . .
C7 C6 N2 Zn2 -178.1(17) . . . .
C7 C6 N2 Zn2A 175.5(19) . . . .
C7 C6 N2 Zn2B -169.3(18) . . . .
C7 C8 C9 C10 -3(5) . . . .
C7 C8 C17 N4 160.2(17) . . . .
C7 C8 C17 N5 -19(2) . . . .
C8 C9 C10 N2 -3(5) . . . .
C8 C17 N4 C16 -172.9(14) . . . .
C8 C17 N5 C18 177.1(13) . . . .
C9 C8 C17 N4 -26(3) . . . .
C9 C8 C17 N5 154(2) . . . .
C9 C10 N2 C6 5(4) . . . .
C9 C10 N2 Zn2 -178(3) . . . .
C9 C10 N2 Zn2A -171(3) . . . .
C9 C10 N2 Zn2B 176(3) . . . .
C11 C12 C13 C14 -2(2) . . . .
C11 C12 C13 C18 -178.8(14) . . . .
C12 C11 N3 C15 1(2) . . . .
C12 C11 N3 Zn5 178.9(13) . . . 1_556
C12 C11 N3 Zn5A 178.1(13) . . . 1_556
C12 C13 C14 C15 2(2) . . . .
C12 C13 C18 N5 -158.9(13) . . . .
C12 C13 C18 N6 22(2) . . . .
C13 C14 C15 N3 0(3) . . . .
C13 C18 N5 C17 179.3(12) . . . .
C13 C18 N6 C16 -179.8(12) . . . .
C14 C13 C18 N5 24.5(19) . . . .
C14 C13 C18 N6 -154.2(14) . . . .
C14 C15 N3 C11 -1(3) . . . .
C14 C15 N3 Zn5 -179.1(15) . . . 1_556
C14 C15 N3 Zn5A -178.0(13) . . . 1_556
C16 C3 C4 C5 178.8(15) . . . .
C17 C8 C9 C10 -177(3) . . . .
C18 C13 C14 C15 178.7(14) . . . .
C19 C20 C21 C22 -1(2) . . . .
C19 C20 C21 C34 -179.5(15) . . . .
C20 C19 N7 C23 0(3) . . . .
C20 C19 N7 Zn2 177.5(14) . . . .
C20 C19 N7 Zn2A 174.9(16) . . . .
C20 C19 N7 Zn2B -177.5(14) . . . .
C20 C21 C22 C23 -3(3) . . . .
C20 C21 C34 N10 10(2) . . . .
C20 C21 C34 N12 -176.0(13) . . . .
C21 C22 C23 N7 5(4) . . . .
C21 C34 N10 C35 175.1(13) . . . .
C21 C34 N12 C36 -173.4(13) . . . .
C22 C21 C34 N10 -168.6(15) . . . .
C22 C21 C34 N12 6(2) . . . .
C22 C23 N7 C19 -4(3) . . . .
C22 C23 N7 Zn2 178.2(18) . . . .
C22 C23 N7 Zn2A -178.1(18) . . . .
C22 C23 N7 Zn2B 174(2) . . . .
C24 C25 C26 C27 2(3) . . . .
C24 C25 C26 C35 -179.5(14) . . . .
C25 C24 N8 C28 1(3) . . . .
C25 C24 N8 Zn1 -175.5(13) . . . 3
C25 C24 N8 Zn1A -175.5(13) . . . 3
C25 C26 C27 C28 -1(2) . . . .
C25 C26 C35 N10 -170.4(15) . . . .
C25 C26 C35 N11 10(2) . . . .
C26 C27 C28 N8 -1(3) . . . .
C26 C35 N10 C34 177.8(12) . . . .
C26 C35 N11 C36 -178.8(13) . . . .
C27 C26 C35 N10 8(2) . . . .
C27 C26 C35 N11 -171.7(14) . . . .
C27 C28 N8 C24 1(3) . . . .
C27 C28 N8 Zn1 177.0(12) . . . 3
C27 C28 N8 Zn1A 177.0(12) . . . 3
C29 C30 C31 C32 3(2) . . . .
C29 C30 C31 C36 -172.1(14) . . . .
C30 C29 N9 C33 4(3) . . . .
C30 C29 N9 Zn3 -169.9(14) . . . .
C30 C29 N9 Zn3A 171.8(13) . . . .
C30 C31 C32 C33 -1(2) . . . .
C30 C31 C36 N11 163.7(14) . . . .
C30 C31 C36 N12 -15(2) . . . .
C31 C32 C33 N9 -1(3) . . . .
C31 C36 N11 C35 -177.4(12) . . . .
C31 C36 N12 C34 176.7(12) . . . .
C32 C31 C36 N11 -12(2) . . . .
C32 C31 C36 N12 170.1(14) . . . .
C32 C33 N9 C29 -1(2) . . . .
C32 C33 N9 Zn3 173.0(13) . . . .
C32 C33 N9 Zn3A -169.7(12) . . . .
C34 C21 C22 C23 175.9(18) . . . .
C35 C26 C27 C28 -179.1(14) . . . .
C36 C31 C32 C33 174.8(14) . . . .
C37 C38 C39 C40 -3(2) . . . .
C37 C38 C39 C52 177.2(13) . . . .
C38 C37 N13 C41 -2(2) . . . .
C38 C37 N13 Zn3 -179.5(13) . . . .
C38 C37 N13 Zn3A -178.5(11) . . . .
C38 C39 C40 C41 5(2) . . . .
C38 C39 C52 N16 -25.2(19) . . . .
C38 C39 C52 N18 155.2(14) . . . .
C39 C40 C41 N13 -6(2) . . . .
C39 C52 N16 C53 179.9(11) . . . .
C39 C52 N18 C54 -179.4(12) . . . .
C40 C39 C52 N16 155.4(13) . . . .
C40 C39 C52 N18 -24.2(19) . . . .
C40 C41 N13 C37 4(2) . . . .
C40 C41 N13 Zn3 -179.5(14) . . . .
C40 C41 N13 Zn3A -179.5(12) . . . .
C46 C45 C44 C43 2(2) . . . .
C46 C45 C44 C53 -175.7(14) . . . .
C45 C46 N14 C42 -3(2) . . . .
C45 C46 N14 Zn6 173.9(11) . . . 3_455
C45 C44 C43 C42 -1(2) . . . .
C45 C44 C53 N16 -171.7(13) . . . .
C45 C44 C53 N17 8(2) . . . .
C44 C43 C42 N14 -2(2) . . . .
C44 C53 N16 C52 178.6(11) . . . .
C44 C53 N17 C54 -177.5(12) . . . .
C43 C44 C53 N16 10.9(19) . . . .
C43 C44 C53 N17 -169.0(13) . . . .
C43 C42 N14 C46 4(2) . . . .
C43 C42 N14 Zn6 -172.7(12) . . . 3_455
C47 C48 C49 C50 12(3) . . . .
C47 C48 C49 C54 -177.4(19) . . . .
C48 C47 N15 C51 2(4) . . . .
C48 C47 N15 Zn4 -167(2) . . . .
C48 C47 N15 Zn4A -174.1(19) . . . .
C48 C47 N15 Zn4B 175.2(17) . . . .
C48 C49 C50 C51 -14(3) . . . .
C48 C49 C54 N17 -156.5(17) . . . .
C48 C49 C54 N18 21(2) . . . .
C49 C50 C51 N15 11(4) . . . .
C49 C54 N17 C53 175.7(12) . . . .
C49 C54 N18 C52 -177.5(13) . . . .
C50 C49 C54 N17 13(2) . . . .
C50 C49 C54 N18 -168.6(17) . . . .
C50 C51 N15 C47 -5(4) . . . .
C50 C51 N15 Zn4 160(2) . . . .
C50 C51 N15 Zn4A 171(2) . . . .
C50 C51 N15 Zn4B -178(2) . . . .
C52 C39 C40 C41 -175.4(13) . . . .
C53 C44 C43 C42 176.8(13) . . . .
C54 C49 C50 C51 175(2) . . . .
C55 C56 C57 C58 1(3) . . . .
C55 C56 C57 C70 -176.9(17) . . . .
C56 C55 N19 C59 2(3) . . . .
C56 C55 N19 Zn4 -176.6(16) . . . .
C56 C55 N19 Zn4A -178.9(15) . . . .
C56 C55 N19 Zn4B -179.0(15) . . . .
C56 C57 C58 C59 -2(3) . . . .
C56 C57 C70 N22 -2(2) . . . .
C56 C57 C70 N24 174.0(15) . . . .
C57 C58 C59 N19 2(3) . . . .
C57 C70 N22 C71 174.0(14) . . . .
C57 C70 N24 C72 -174.8(14) . . . .
C58 C57 C70 N22 179.9(16) . . . .
C58 C57 C70 N24 -4(3) . . . .
C58 C59 N19 C55 -2(3) . . . .
C58 C59 N19 Zn4 176.8(19) . . . .
C58 C59 N19 Zn4A 178.4(18) . . . .
C58 C59 N19 Zn4B 178.7(16) . . . .
C64 C63 C62 C61 2(3) . . . .
C64 C63 C62 C71 -175.4(15) . . . .
C63 C64 N20 C60 -1(3) . . . .
C63 C64 N20 Zn5 178(2) . . . .
C63 C64 N20 Zn5A -177.1(15) . . . .
C63 C62 C61 C60 -1(3) . . . .
C63 C62 C71 N22 -168.0(16) . . . .
C63 C62 C71 N23 15(2) . . . .
C62 C61 C60 N20 -1(3) . . . .
C62 C71 N22 C70 -176.1(13) . . . .
C62 C71 N23 C72 177.8(14) . . . .
C61 C62 C71 N22 14(2) . . . .
C61 C62 C71 N23 -162.4(16) . . . .
C61 C60 N20 C64 2(3) . . . .
C61 C60 N20 Zn5 -177(2) . . . .
C61 C60 N20 Zn5A 178.3(15) . . . .
C65 C66 C67 C68 0(2) . . . .
C65 C66 C67 C72 177.6(14) . . . .
C66 C65 N21 C69 -4(2) . . . .
C66 C65 N21 Zn6 -177.9(12) . . . .
C66 C67 C68 C69 -2(2) . . . .
C66 C67 C72 N23 174.5(14) . . . .
C66 C67 C72 N24 -3(2) . . . .
C67 C72 N23 C71 -179.7(13) . . . .
C67 C72 N24 C70 178.7(12) . . . .
C68 C69 N21 C65 3(2) . . . .
C68 C69 N21 Zn6 176.3(11) . . . .
C68 C67 C72 N23 -8(2) . . . .
C68 C67 C72 N24 174.1(14) . . . .
C70 C57 C58 C59 176.5(19) . . . .
C71 C62 C61 C60 176.4(16) . . . .
C72 C67 C68 C69 -179.2(13) . . . .
N1 C1 C2 C3 2(4) . . . .
N2 C6 C7 C8 -5(3) . . . .
N3 C11 C12 C13 1(2) . . . .
N4 C16 N6 C18 3(2) . . . .
N4 C17 N5 C18 -2(2) . . . .
N5 C17 N4 C16 6(2) . . . .
N5 C18 N6 C16 2(2) . . . .
N6 C16 N4 C17 -7(2) . . . .
N6 C18 N5 C17 -2(2) . . . .
N7 C19 C20 C21 3(3) . . . .
N8 C24 C25 C26 -2(3) . . . .
N9 C29 C30 C31 -5(3) . . . .
N10 C34 N12 C36 0(2) . . . .
N10 C35 N11 C36 1(2) . . . .
N11 C35 N10 C34 -2(2) . . . .
N11 C36 N12 C34 -1(2) . . . .
N12 C34 N10 C35 2(2) . . . .
N12 C36 N11 C35 1(2) . . . .
N13 C37 C38 C39 2(2) . . . .
N14 C46 C45 C44 0(2) . . . .
N15 C47 C48 C49 -6(4) . . . .
N16 C52 N18 C54 1(2) . . . .
N16 C53 N17 C54 3(2) . . . .
N17 C53 N16 C52 -2(2) . . . .
N17 C54 N18 C52 0(2) . . . .
N18 C52 N16 C53 0(2) . . . .
N18 C54 N17 C53 -2(2) . . . .
N19 C55 C56 C57 -1(3) . . . .
N20 C64 C63 C62 -1(3) . . . .
N21 C69 C68 C67 0(2) . . . .
N21 C65 C66 C67 3(3) . . . .
N22 C70 N24 C72 1(2) . . . .
N22 C71 N23 C72 1(2) . . . .
N23 C71 N22 C70 1(2) . . . .
N23 C72 N24 C70 1(2) . . . .
N24 C70 N22 C71 -2(2) . . . .
N24 C72 N23 C71 -2(2) . . . .
C73 C74 C75 C76 -58(3) . . . .
C73 C74 C82 C81 -177(3) . . . .
C73 C74 C82 C83 -56(3) . . . .
C73 O1 C79 C80 177(2) . . . .
C73 O1 C79 O2 2(4) . . . .
C74 C73 C78 C77 -61(3) . . . .
C74 C73 O1 C79 126(3) . . . .
C74 C75 C76 C77 58(3) . . . .
C75 C74 C82 C81 -54(3) . . . .
C75 C74 C82 C83 67(3) . . . .
C75 C76 C77 C78 -54(3) . . . .
C75 C76 C77 C84 -176.1(19) . . . .
C76 C77 C78 C73 56(3) . . . .
C78 C73 C74 C75 58(3) . . . .
C78 C73 C74 C82 -176(2) . . . .
C78 C73 O1 C79 -113(3) . . . .
O1 C73 C74 C75 173(2) . . . .
O1 C73 C74 C82 -61(3) . . . .
O1 C73 C78 C77 -180(2) . . . .
C82 C74 C75 C76 173(2) . . . .
C84 C77 C78 C73 175(3) . . . .
C85 C86 C87 C88 -57(3) . . . .
C85 C86 C94 C93 159(2) . . . .
C85 C86 C94 C95 -74(2) . . . .
C85 O3 C91 C92 -179(2) . . . .
C85 O3 C91 O4 4(4) . . . .
C86 C85 C90 C89 -56(2) . . . .
C86 C85 O3 C91 152(2) . . . .
C86 C87 C88 C89 52(3) . . . .
C87 C86 C94 C93 -79(3) . . . .
C87 C86 C94 C95 47(3) . . . .
C87 C88 C89 C90 -49(3) . . . .
C87 C88 C89 C96 -174(2) . . . .
C88 C89 C90 C85 49(3) . . . .
C90 C85 C86 C87 58(2) . . . .
C90 C85 C86 C94 -178.9(15) . . . .
C90 C85 O3 C91 -84(2) . . . .
O3 C85 C86 C87 177.4(17) . . . .
O3 C85 C86 C94 -60(2) . . . .
O3 C85 C90 C89 -177.7(19) . . . .
C94 C86 C87 C88 -178(2) . . . .
C96 C89 C90 C85 172(2) . . . .
