#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:13:58 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/88/4348836.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_4348836
loop_
_publ_author_name
'Hawes, Chris S.'
'Knowles, Gregory P.'
'Chaffee, Alan L.'
'White, Keith F.'
'Abrahams, Brendan F.'
'Batten, Stuart R.'
'Turner, David R.'
_publ_section_title
;
 Porous Polyrotaxane Coordination Networks Containing Two Distinct
 Conformers of a Discontinuously Flexible Ligand.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10467
_journal_page_last               10474
_journal_paper_doi               10.1021/acs.inorgchem.6b01713
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C44 H41 N5 O8 Zn2'
_chemical_formula_sum            'C44 H41 N5 O8 Zn2'
_chemical_formula_weight         898.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                114.67(3)
_cell_angle_beta                 95.03(3)
_cell_angle_gamma                92.65(3)
_cell_formula_units_Z            2
_cell_length_a                   11.739(2)
_cell_length_b                   13.760(3)
_cell_length_c                   16.428(3)
_cell_measurement_reflns_used    20423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      0.380
_cell_volume                     2392.0(10)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.941
_diffrn_reflns_theta_min         1.374
_diffrn_source                   'Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11186
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1142P)²+2.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7766
_reflns_number_total             11186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01713_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4348836
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N4-C47
 1.5 with sigma of 0.02
 C47-C46
 1.5 with sigma of 0.02
 C38-C37
 1.45 with sigma of 0.02
 C37-C36
 1.45 with sigma of 0.02
 C36-N6
 1.45 with sigma of 0.02
 N6-C35
 1.45 with sigma of 0.02
 C35-C34
 1.45 with sigma of 0.02
 C26-C27
 1.35 with sigma of 0.02
 C38-N5
 1.45 with sigma of 0.02
 N5-C34
 1.45 with sigma of 0.02
 N5-C25
 1.45 with sigma of 0.02
 C21-C27
 1.35 with sigma of 0.02
 C33-C28 \\sim C29-C28
 with sigma of 0.02
 C27-C21 \\sim C22-C21
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C36) = Uanis(C38) = Uanis(C37) = Uanis(N5) = Uanis(C34) = Uanis(C35) =
Uanis(N6)
Uanis(C23) = Uanis(C30)
Uanis(C27) = Uanis(C33)
Uanis(C26) = Uanis(C32)
4. Rigid body (RIGU) restrains
 C40, C41, C42, C43, C44, C45, C51, C52, C53, C54, C55
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N3, N4, C46, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N5, N6, C34, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C21, C22, C23, C31, C32, C33
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C26, C27, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C22, C23, C25, C26, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C21, C22, C23, C25, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: N3(0.5) N4(0.5) N5(0.5) N6(0.5) C21(0.5) C22(0.5) H22(0.5)
 C23(0.5) H23(0.5) C25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5)
 C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) C32(0.5) H32(0.5) C33(0.5)
 H33(0.5) C34(0.5) H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5) C44(0.5) H44(0.5) C45(0.5)
 H45(0.5) C46(0.5) H46A(0.5) H46B(0.5) C47(0.5) H47A(0.5) H47B(0.5) C48(0.5)
 H48A(0.5) H48B(0.5) C49(0.5) H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5) H50B(0.5)
 C51(0.5) C52(0.5) H52(0.5) C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5)
 H55(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C14(H14), C15(H15), C17(H17), C18(H18),
 C22(H22), C23(H23), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33),
  C41(H41), C42(H42), C44(H44), C45(H45), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61)
;
_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 0.20188(4) 0.40358(4) 0.72753(4) 0.05107(17) Uani 1 1 d . . . . .
Zn2 Zn 0.45527(4) 0.40573(4) 0.82597(3) 0.03936(14) Uani 1 1 d . . . . .
O1 O 0.2808(3) 0.2891(3) 0.6409(3) 0.0758(12) Uani 1 1 d . . . . .
O2 O 0.4628(3) 0.3111(3) 0.7016(2) 0.0505(7) Uani 1 1 d . . . . .
O3 O 0.5466(3) 0.4445(2) 0.1526(2) 0.0523(7) Uani 1 1 d . . . . .
O4 O 0.7099(3) 0.4606(3) 0.2385(3) 0.0662(10) Uani 1 1 d . . . . .
O5 O 0.3603(2) 0.3512(2) 0.8905(2) 0.0433(6) Uani 1 1 d . . . . .
O6 O 0.1881(3) 0.3587(3) 0.8253(3) 0.0602(9) Uani 1 1 d . . . . .
O7 O 0.0567(3) 0.3869(4) 0.6562(3) 0.0798(12) Uani 1 1 d . . . . .
O8 O 0.0337(3) 0.5239(4) 0.7841(3) 0.0832(13) Uani 1 1 d . . . . .
N1 N 0.5028(5) -0.0312(4) 0.3025(3) 0.0678(12) Uani 1 1 d . . . . .
N2 N 0.5516(6) -0.0303(4) 0.1355(4) 0.0806(16) Uani 1 1 d . . . . .
N3 N -0.4584(8) 0.4827(11) 0.5791(7) 0.0662(19) Uani 0.5 1 d . U P A -1
N4 N -0.5296(8) 0.5786(9) 0.4588(7) 0.0556(17) Uani 0.5 1 d D U P A -1
N5 N 0.006(2) 0.117(3) 1.040(2) 0.177(4) Uani 0.5 1 d D U P B -1
N6 N -0.0441(17) -0.119(3) 0.937(2) 0.177(4) Uani 0.5 1 d D U P B -1
N7 N 0.6158(3) 0.4055(3) 0.8804(2) 0.0433(8) Uani 1 1 d . . . . .
C1 C 0.3839(4) 0.2676(4) 0.6363(3) 0.0494(10) Uani 1 1 d . . . . .
C2 C 0.4148(4) 0.1860(4) 0.5508(3) 0.0496(10) Uani 1 1 d . . . . .
C3 C 0.3313(4) 0.1313(4) 0.4786(3) 0.0549(11) Uani 1 1 d . . . . .
H3 H 0.2531 0.1435 0.4858 0.066 Uiso 1 1 calc R . . . .
C4 C 0.3590(5) 0.0602(4) 0.3973(3) 0.0595(12) Uani 1 1 d . . . . .
H4 H 0.3003 0.0242 0.3485 0.071 Uiso 1 1 calc R . . . .
C5 C 0.4741(5) 0.0401(4) 0.3856(3) 0.0557(11) Uani 1 1 d . . . . .
C6 C 0.5589(4) 0.0950(4) 0.4593(4) 0.0580(12) Uani 1 1 d . . . . .
H6 H 0.6373 0.0827 0.4528 0.070 Uiso 1 1 calc R . . . .
C7 C 0.5294(4) 0.1658(4) 0.5399(3) 0.0526(10) Uani 1 1 d . . . . .
H7 H 0.5874 0.2019 0.5892 0.063 Uiso 1 1 calc R . . . .
C8 C 0.4182(6) -0.1159(4) 0.2389(4) 0.0724(16) Uani 1 1 d . . . . .
H8A H 0.3565 -0.1279 0.2720 0.087 Uiso 1 1 calc R . . . .
H8B H 0.4556 -0.1834 0.2121 0.087 Uiso 1 1 calc R . . . .
C9 C 0.3652(7) -0.0899(4) 0.1639(4) 0.0777(18) Uani 1 1 d . . . . .
H9A H 0.2967 -0.1412 0.1325 0.093 Uiso 1 1 calc R . . . .
H9B H 0.3386 -0.0171 0.1911 0.093 Uiso 1 1 calc R . . . .
C10 C 0.4427(8) -0.0938(5) 0.0962(4) 0.095(3) Uani 1 1 d . . . . .
H10A H 0.4573 -0.1694 0.0605 0.114 Uiso 1 1 calc R . . . .
H10B H 0.4036 -0.0677 0.0542 0.114 Uiso 1 1 calc R . . . .
C11 C 0.6328(8) -0.0722(5) 0.1840(5) 0.097(3) Uani 1 1 d . . . . .
H11A H 0.7120 -0.0514 0.1772 0.116 Uiso 1 1 calc R . . . .
H11B H 0.6211 -0.1516 0.1552 0.116 Uiso 1 1 calc R . . . .
C12 C 0.6215(6) -0.0336(5) 0.2828(5) 0.0809(18) Uani 1 1 d . . . . .
H12A H 0.6606 -0.0812 0.3055 0.097 Uiso 1 1 calc R . . . .
H12B H 0.6612 0.0396 0.3156 0.097 Uiso 1 1 calc R . . . .
C13 C 0.5669(6) 0.0767(4) 0.1504(4) 0.0718(17) Uani 1 1 d . . . . .
C14 C 0.4822(7) 0.1267(5) 0.1237(4) 0.0767(18) Uani 1 1 d . . . . .
H14 H 0.4098 0.0873 0.0969 0.092 Uiso 1 1 calc R . . . .
C15 C 0.4978(6) 0.2329(4) 0.1344(3) 0.0640(14) Uani 1 1 d . . . . .
H15 H 0.4371 0.2638 0.1142 0.077 Uiso 1 1 calc R . . . .
C16 C 0.6018(5) 0.2931(4) 0.1745(3) 0.0558(12) Uani 1 1 d . . . . .
C17 C 0.6873(5) 0.2437(5) 0.2023(5) 0.0717(16) Uani 1 1 d . . . . .
H17 H 0.7595 0.2830 0.2299 0.086 Uiso 1 1 calc R . . . .
C18 C 0.6700(6) 0.1388(5) 0.1908(5) 0.0764(17) Uani 1 1 d . . . . .
H18 H 0.7305 0.1080 0.2113 0.092 Uiso 1 1 calc R . . . .
C19 C 0.6213(4) 0.4066(4) 0.1896(3) 0.0489(10) Uani 1 1 d . . . . .
C20 C 0.2509(4) 0.3348(3) 0.8780(3) 0.0466(10) Uani 1 1 d . . . . .
C21 C 0.1871(18) 0.2782(19) 0.9148(11) 0.063(3) Uani 0.5 1 d D U P B -1
C22 C 0.0722(18) 0.2351(19) 0.8788(14) 0.102(7) Uani 0.5 1 d D U P B -1
H22 H 0.0386 0.2404 0.8262 0.122 Uiso 0.5 1 calc R . P B -1
C23 C 0.0094(16) 0.1855(16) 0.9200(13) 0.090(3) Uani 0.5 1 d . U P B -1
H23 H -0.0696 0.1626 0.8996 0.108 Uiso 0.5 1 calc R . P B -1
C25 C 0.0660(15) 0.1683(19) 0.9965(15) 0.094(5) Uani 0.5 1 d D U P B -1
C26 C 0.1787(15) 0.2204(19) 1.0334(17) 0.096(3) Uani 0.5 1 d D U P B -1
H26 H 0.2155 0.2172 1.0859 0.115 Uiso 0.5 1 calc R . P B -1
C27 C 0.2339(14) 0.2755(19) 0.9925(15) 0.073(4) Uani 0.5 1 d D U P B -1
H27 H 0.3072 0.3129 1.0195 0.087 Uiso 0.5 1 calc R . P B -1
C28 C -0.1978(13) -0.2897(15) 1.0620(9) 0.046(3) Uani 0.5 1 d D U P . .
C29 C -0.0790(11) -0.2616(12) 1.0830(10) 0.062(3) Uani 0.5 1 d D U P B -1
H29 H -0.0356 -0.2787 1.1260 0.074 Uiso 0.5 1 calc R . P B -1
C30 C -0.0239(16) -0.2047(16) 1.0361(12) 0.090(3) Uani 0.5 1 d . U P B -1
H30 H 0.0563 -0.1841 1.0471 0.108 Uiso 0.5 1 calc R . P B -1
C31 C -0.0980(17) -0.182(2) 0.9729(17) 0.110(7) Uani 0.5 1 d . U P B -1
C32 C -0.2140(15) -0.195(2) 0.9696(16) 0.096(3) Uani 0.5 1 d . U P B -1
H32 H -0.2614 -0.1642 0.9385 0.115 Uiso 0.5 1 calc R . P B -1
C33 C -0.2641(14) -0.2535(18) 1.0122(15) 0.073(4) Uani 0.5 1 d D U P B -1
H33 H -0.3453 -0.2674 1.0055 0.087 Uiso 0.5 1 calc R . P B -1
C34 C -0.108(2) 0.065(3) 0.991(2) 0.177(4) Uani 0.5 1 d D U P B -1
H34A H -0.1432 0.1145 0.9684 0.213 Uiso 0.5 1 calc R . P B -1
H34B H -0.1568 0.0585 1.0350 0.213 Uiso 0.5 1 calc R . P B -1
C35 C -0.112(3) -0.042(3) 0.914(3) 0.177(4) Uani 0.5 1 d D U P B -1
H35A H -0.0808 -0.0335 0.8630 0.213 Uiso 0.5 1 calc R . P B -1
H35B H -0.1925 -0.0727 0.8942 0.213 Uiso 0.5 1 calc R . P B -1
C36 C 0.0806(18) -0.108(2) 0.9348(19) 0.177(4) Uani 0.5 1 d D U P B -1
H36A H 0.1129 -0.1770 0.9240 0.213 Uiso 0.5 1 calc R . P B -1
H36B H 0.0974 -0.0880 0.8855 0.213 Uiso 0.5 1 calc R . P B -1
C37 C 0.132(3) -0.025(2) 1.0213(19) 0.177(4) Uani 0.5 1 d D U P B -1
H37A H 0.1965 0.0116 1.0068 0.213 Uiso 0.5 1 calc R . P B -1
H37B H 0.1677 -0.0643 1.0539 0.213 Uiso 0.5 1 calc R . P B -1
C38 C 0.077(3) 0.064(3) 1.091(2) 0.177(4) Uani 0.5 1 d D U P B -1
H38A H 0.1363 0.1167 1.1363 0.213 Uiso 0.5 1 calc R . P B -1
H38B H 0.0268 0.0344 1.1224 0.213 Uiso 0.5 1 calc R . P B -1
C39 C -0.0031(4) 0.4596(6) 0.7061(5) 0.0725(17) Uani 1 1 d . . . . .
C40 C -0.1209(5) 0.4615(6) 0.6672(5) 0.0746(15) Uani 1 1 d . U . . .
C41 C -0.1766(14) 0.3863(19) 0.6054(12) 0.080(4) Uani 0.5 1 d . U P A -1
H41 H -0.1407 0.3214 0.5804 0.096 Uiso 0.5 1 calc R . P A -1
C42 C -0.2885(12) 0.3851(15) 0.5670(11) 0.073(3) Uani 0.5 1 d . U P A -1
H42 H -0.3256 0.3256 0.5153 0.087 Uiso 0.5 1 calc R . P A -1
C43 C -0.3452(12) 0.4886(15) 0.6159(15) 0.077(4) Uani 0.5 1 d . U P A -1
C44 C -0.2827(10) 0.5748(14) 0.6807(10) 0.074(3) Uani 0.5 1 d . U P A -1
H44 H -0.3147 0.6420 0.7042 0.089 Uiso 0.5 1 calc R . P A -1
C45 C -0.1716(10) 0.5672(13) 0.7140(11) 0.064(3) Uani 0.5 1 d . U P A -1
H45 H -0.1298 0.6257 0.7638 0.077 Uiso 0.5 1 calc R . P A -1
C46 C -0.5249(11) 0.5766(14) 0.6077(9) 0.065(2) Uani 0.5 1 d D U P A -1
H46A H -0.5065 0.6206 0.6735 0.078 Uiso 0.5 1 calc R . P A -1
H46B H -0.6080 0.5531 0.5949 0.078 Uiso 0.5 1 calc R . P A -1
C47 C -0.4954(10) 0.6415(11) 0.5576(8) 0.061(2) Uani 0.5 1 d D U P A -1
H47A H -0.5355 0.7079 0.5795 0.073 Uiso 0.5 1 calc R . P A -1
H47B H -0.4117 0.6626 0.5689 0.073 Uiso 0.5 1 calc R . P A -1
C48 C -0.4501(10) 0.5059(11) 0.4118(7) 0.063(2) Uani 0.5 1 d . U P A -1
H48A H -0.3716 0.5347 0.4425 0.075 Uiso 0.5 1 calc R . P A -1
H48B H -0.4528 0.5010 0.3498 0.075 Uiso 0.5 1 calc R . P A -1
C49 C -0.4755(12) 0.3906(11) 0.4067(10) 0.067(2) Uani 0.5 1 d . U P A -1
H49A H -0.5346 0.3500 0.3550 0.080 Uiso 0.5 1 calc R . P A -1
H49B H -0.4047 0.3531 0.3948 0.080 Uiso 0.5 1 calc R . P A -1
C50 C -0.5139(11) 0.3888(12) 0.4856(10) 0.067(2) Uani 0.5 1 d . U P A -1
H50A H -0.4981 0.3192 0.4866 0.081 Uiso 0.5 1 calc R . P A -1
H50B H -0.5982 0.3916 0.4813 0.081 Uiso 0.5 1 calc R . P A -1
C51 C -0.6459(9) 0.5637(11) 0.4190(8) 0.049(2) Uani 0.5 1 d . U P A -1
C52 C -0.6874(10) 0.4849(11) 0.3317(8) 0.053(2) Uani 0.5 1 d . U P A -1
H52 H -0.6372 0.4346 0.2986 0.064 Uiso 0.5 1 calc R . P A -1
C53 C -0.7990(9) 0.4784(11) 0.2926(8) 0.054(3) Uani 0.5 1 d . U P . .
H53 H -0.8190 0.4266 0.2321 0.065 Uiso 0.5 1 calc R . P A .
C54 C -0.8378(12) 0.6268(13) 0.4324(10) 0.065(3) Uani 0.5 1 d . U P . .
H54 H -0.8892 0.6766 0.4644 0.078 Uiso 0.5 1 calc R . P A .
C55 C -0.7276(11) 0.6320(14) 0.4731(10) 0.069(3) Uani 0.5 1 d . U P A -1
H55 H -0.7059 0.6790 0.5348 0.083 Uiso 0.5 1 calc R . P A -1
C56 C 0.6429(3) 0.3949(3) 0.9569(3) 0.0376(8) Uani 1 1 d . . . . .
H56 H 0.5830 0.3749 0.9837 0.045 Uiso 1 1 calc R . . . .
C57 C 0.7540(3) 0.4119(3) 0.9987(3) 0.0401(8) Uani 1 1 d . . . . .
H57 H 0.7697 0.4019 1.0522 0.048 Uiso 1 1 calc R . . . .
C58 C 0.8428(3) 0.4436(4) 0.9617(3) 0.0416(9) Uani 1 1 d . . . . .
C59 C 0.8151(4) 0.4475(5) 0.8789(3) 0.0646(15) Uani 1 1 d . . . . .
H59 H 0.8736 0.4636 0.8488 0.077 Uiso 1 1 calc R . . . .
C60 C 0.7022(4) 0.4278(5) 0.8412(3) 0.0645(15) Uani 1 1 d . . . . .
H60 H 0.6848 0.4302 0.7846 0.077 Uiso 1 1 calc R . . . .
C61 C 0.9586(3) 0.4759(4) 1.0108(3) 0.0440(9) Uani 1 1 d . . . . .
H61 H 0.9746 0.4608 1.0618 0.053 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'
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 0.2910 1.4260 '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
O1 Zn1 C39 128.7(2) . .
O4 Zn1 O1 108.79(17) 2_666 .
O4 Zn1 O6 115.50(17) 2_666 .
O4 Zn1 C39 99.5(2) 2_666 .
O6 Zn1 O1 103.62(18) . .
O6 Zn1 C39 101.19(16) . .
O7 Zn1 O1 100.47(18) . .
O7 Zn1 O4 114.30(19) . 2_666
O7 Zn1 O6 112.37(17) . .
O7 Zn1 C39 28.3(2) . .
O2 Zn2 O3 113.20(14) . 2_666
O2 Zn2 O5 115.92(14) . .
O2 Zn2 N7 100.85(14) . .
O3 Zn2 N7 100.89(15) 2_666 .
O5 Zn2 O3 118.86(14) . 2_666
O5 Zn2 N7 103.26(14) . .
C1 O1 Zn1 134.3(3) . .
C1 O2 Zn2 130.6(3) . .
C19 O3 Zn2 125.5(3) . 2_666
C19 O4 Zn1 140.6(3) . 2_666
C20 O5 Zn2 126.4(3) . .
C20 O6 Zn1 139.0(3) . .
C39 O7 Zn1 106.3(4) . .
C5 N1 C8 120.5(5) . .
C5 N1 C12 120.7(5) . .
C12 N1 C8 118.2(5) . .
C10 N2 C11 116.3(6) . .
C13 N2 C10 121.6(6) . .
C13 N2 C11 119.5(6) . .
C43 N3 C46 121.8(13) . .
C43 N3 C50 123.4(13) . .
C46 N3 C50 112.3(9) . .
C48 N4 C47 115.3(9) . .
C48 N4 C51 119.3(11) . .
C51 N4 C47 122.2(9) . .
C25 N5 C34 112.6(19) . .
C25 N5 C38 117(2) . .
C34 N5 C38 120(3) . .
C31 N6 C35 119(2) . .
C31 N6 C36 124(2) . .
C36 N6 C35 116(2) . .
C56 N7 Zn2 125.3(3) . .
C60 N7 Zn2 116.9(3) . .
C60 N7 C56 117.4(4) . .
O1 C1 O2 123.7(4) . .
O1 C1 C2 118.6(4) . .
O2 C1 C2 117.7(4) . .
C3 C2 C1 120.5(4) . .
C3 C2 C7 118.7(4) . .
C7 C2 C1 120.7(4) . .
C2 C3 H3 119.3 . .
C4 C3 C2 121.4(5) . .
C4 C3 H3 119.3 . .
C3 C4 H4 119.9 . .
C3 C4 C5 120.1(5) . .
C5 C4 H4 119.9 . .
N1 C5 C4 120.3(5) . .
N1 C5 C6 121.3(5) . .
C4 C5 C6 118.5(5) . .
C5 C6 H6 119.8 . .
C7 C6 C5 120.4(5) . .
C7 C6 H6 119.8 . .
C2 C7 H7 119.6 . .
C6 C7 C2 120.8(5) . .
C6 C7 H7 119.6 . .
N1 C8 H8A 109.0 . .
N1 C8 H8B 109.0 . .
N1 C8 C9 113.0(5) . .
H8A C8 H8B 107.8 . .
C9 C8 H8A 109.0 . .
C9 C8 H8B 109.0 . .
C8 C9 H9A 108.5 . .
C8 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
C10 C9 C8 114.9(7) . .
C10 C9 H9A 108.5 . .
C10 C9 H9B 108.5 . .
N2 C10 C9 113.5(5) . .
N2 C10 H10A 108.9 . .
N2 C10 H10B 108.9 . .
C9 C10 H10A 108.9 . .
C9 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
N2 C11 H11A 108.6 . .
N2 C11 H11B 108.6 . .
N2 C11 C12 114.6(5) . .
H11A C11 H11B 107.6 . .
C12 C11 H11A 108.6 . .
C12 C11 H11B 108.6 . .
N1 C12 C11 113.4(7) . .
N1 C12 H12A 108.9 . .
N1 C12 H12B 108.9 . .
C11 C12 H12A 108.9 . .
C11 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C14 C13 N2 122.2(7) . .
C14 C13 C18 116.0(5) . .
C18 C13 N2 121.8(6) . .
C13 C14 H14 118.5 . .
C13 C14 C15 122.9(6) . .
C15 C14 H14 118.5 . .
C14 C15 H15 120.0 . .
C16 C15 C14 120.0(6) . .
C16 C15 H15 120.0 . .
C15 C16 C19 121.9(5) . .
C17 C16 C15 117.4(5) . .
C17 C16 C19 120.6(5) . .
C16 C17 H17 119.2 . .
C18 C17 C16 121.6(6) . .
C18 C17 H17 119.2 . .
C13 C18 H18 119.0 . .
C17 C18 C13 122.1(6) . .
C17 C18 H18 119.0 . .
O3 C19 C16 118.4(4) . .
O4 C19 O3 123.4(4) . .
O4 C19 C16 118.2(5) . .
O5 C20 C21 124.3(9) . .
O5 C20 C28 115.4(6) . 2_557
O6 C20 O5 124.4(4) . .
O6 C20 C21 111.0(9) . .
O6 C20 C28 120.1(6) . 2_557
C21 C20 C28 13.0(11) . 2_557
C20 C21 C22 121.5(14) . .
C27 C21 C20 117.8(15) . .
C27 C21 C22 120.3(18) . .
C21 C22 H22 120.0 . .
C23 C22 C21 120.0(17) . .
C23 C22 H22 120.0 . .
C22 C23 H23 120.2 . .
C22 C23 C25 119.5(15) . .
C25 C23 H23 120.2 . .
N5 C25 C23 121.8(17) . .
N5 C25 C26 120.4(19) . .
C26 C25 C23 117.1(14) . .
C25 C26 H26 120.1 . .
C27 C26 C25 119.8(17) . .
C27 C26 H26 120.1 . .
C21 C27 C26 122.3(18) . .
C21 C27 H27 118.9 . .
C26 C27 H27 118.9 . .
C29 C28 C20 114.6(10) . 2_557
C33 C28 C20 120.3(13) . 2_557
C33 C28 C29 122.6(14) . .
C28 C29 H29 121.1 . .
C28 C29 C30 117.8(12) . .
C30 C29 H29 121.1 . .
C29 C30 H30 121.8 . .
C31 C30 C29 116.4(14) . .
C31 C30 H30 121.8 . .
N6 C31 C30 114.3(18) . .
C32 C31 N6 122.3(19) . .
C32 C31 C30 120.8(16) . .
C31 C32 H32 119.9 . .
C31 C32 C33 120.2(16) . .
C33 C32 H32 119.9 . .
C28 C33 C32 120.1(14) . .
C28 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
N5 C34 H34A 108.0 . .
N5 C34 H34B 108.0 . .
N5 C34 C35 117(3) . .
H34A C34 H34B 107.2 . .
C35 C34 H34A 108.0 . .
C35 C34 H34B 108.0 . .
N6 C35 H35A 109.0 . .
N6 C35 H35B 109.0 . .
C34 C35 N6 113(3) . .
C34 C35 H35A 109.0 . .
C34 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
N6 C36 H36A 110.0 . .
N6 C36 H36B 110.0 . .
H36A C36 H36B 108.4 . .
C37 C36 N6 108(3) . .
C37 C36 H36A 110.0 . .
C37 C36 H36B 110.0 . .
C36 C37 H37A 105.0 . .
C36 C37 H37B 105.0 . .
C36 C37 C38 129(3) . .
H37A C37 H37B 105.8 . .
C38 C37 H37A 105.0 . .
C38 C37 H37B 105.0 . .
N5 C38 H38A 110.4 . .
N5 C38 H38B 110.4 . .
C37 C38 N5 107(3) . .
C37 C38 H38A 110.4 . .
C37 C38 H38B 110.4 . .
H38A C38 H38B 108.6 . .
O7 C39 Zn1 45.4(3) . .
O7 C39 C40 116.9(6) . .
O8 C39 Zn1 77.0(3) . .
O8 C39 O7 122.4(5) . .
O8 C39 C40 120.7(6) . .
C40 C39 Zn1 162.2(6) . .
C39 C40 C45 113.9(8) . .
C39 C40 C54 117.2(7) . 2_466
C41 C40 C39 125.2(11) . .
C41 C40 C45 120.8(11) . .
C41 C40 C53 102.3(11) . 2_466
C41 C40 C54 19.9(11) . 2_466
C45 C40 C54 125.7(8) . 2_466
C53 C40 C39 128.0(8) 2_466 .
C53 C40 C45 26.0(5) 2_466 .
C53 C40 C54 114.6(8) 2_466 2_466
C40 C41 H41 116.6 . .
C40 C41 C42 126.8(18) . .
C42 C41 H41 116.6 . .
C41 C42 H42 123.1 . .
C41 C42 C43 113.8(16) . .
C43 C42 H42 123.1 . .
N3 C43 C42 112.4(16) . .
C44 C43 N3 127.5(15) . .
C44 C43 C42 119.9(13) . .
C43 C44 H44 119.5 . .
C43 C44 C45 121.0(15) . .
C45 C44 H44 119.5 . .
C40 C45 H45 121.5 . .
C44 C45 C40 117.0(13) . .
C44 C45 H45 121.5 . .
N3 C46 H46A 109.9 . .
N3 C46 H46B 109.9 . .
N3 C46 C47 108.8(10) . .
H46A C46 H46B 108.3 . .
C47 C46 H46A 109.9 . .
C47 C46 H46B 109.9 . .
N4 C47 C46 110.6(10) . .
N4 C47 H47A 109.5 . .
N4 C47 H47B 109.5 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 108.1 . .
N4 C48 H48A 109.0 . .
N4 C48 H48B 109.0 . .
N4 C48 C49 112.9(10) . .
H48A C48 H48B 107.8 . .
C49 C48 H48A 109.0 . .
C49 C48 H48B 109.0 . .
C48 C49 H49A 108.6 . .
C48 C49 H49B 108.6 . .
H49A C49 H49B 107.6 . .
C50 C49 C48 114.5(12) . .
C50 C49 H49A 108.6 . .
C50 C49 H49B 108.6 . .
N3 C50 H50A 108.2 . .
N3 C50 H50B 108.2 . .
C49 C50 N3 116.2(11) . .
C49 C50 H50A 108.2 . .
C49 C50 H50B 108.2 . .
H50A C50 H50B 107.4 . .
N4 C51 C55 117.7(11) . .
C52 C51 N4 124.2(11) . .
C52 C51 C55 118.0(10) . .
C51 C52 H52 118.8 . .
C53 C52 C51 122.4(11) . .
C53 C52 H52 118.8 . .
C40 C53 C52 125.0(11) 2_466 .
C40 C53 H53 117.5 2_466 .
C52 C53 H53 117.5 . .
C40 C54 H54 119.6 2_466 .
C55 C54 C40 120.8(11) . 2_466
C55 C54 H54 119.6 . .
C51 C55 H55 120.7 . .
C54 C55 C51 118.5(12) . .
C54 C55 H55 120.7 . .
N7 C56 H56 118.5 . .
N7 C56 C57 122.9(4) . .
C57 C56 H56 118.5 . .
C56 C57 H57 120.2 . .
C56 C57 C58 119.6(4) . .
C58 C57 H57 120.2 . .
C57 C58 C59 117.1(4) . .
C57 C58 C61 120.6(4) . .
C59 C58 C61 122.3(4) . .
C58 C59 H59 120.3 . .
C60 C59 C58 119.4(4) . .
C60 C59 H59 120.3 . .
N7 C60 C59 123.3(4) . .
N7 C60 H60 118.4 . .
C59 C60 H60 118.4 . .
C58 C61 H61 117.7 . .
C61 C61 C58 124.5(5) 2_767 .
C61 C61 H61 117.7 2_767 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.965(4) .
Zn1 O4 1.931(4) 2_666
Zn1 O6 1.964(4) .
Zn1 O7 1.928(4) .
Zn1 C39 2.599(5) .
Zn2 O2 1.924(3) .
Zn2 O3 1.943(3) 2_666
Zn2 O5 1.929(3) .
Zn2 N7 2.015(3) .
O1 C1 1.260(5) .
O2 C1 1.267(5) .
O3 Zn2 1.943(3) 2_666
O3 C19 1.273(6) .
O4 Zn1 1.931(4) 2_666
O4 C19 1.250(6) .
O5 C20 1.277(5) .
O6 C20 1.244(6) .
O7 C39 1.283(8) .
O8 C39 1.238(8) .
N1 C5 1.390(6) .
N1 C8 1.460(8) .
N1 C12 1.457(8) .
N2 C10 1.448(10) .
N2 C11 1.475(10) .
N2 C13 1.388(7) .
N3 C43 1.395(18) .
N3 C46 1.466(18) .
N3 C50 1.595(18) .
N4 C47 1.491(12) .
N4 C48 1.427(14) .
N4 C51 1.427(14) .
N5 C25 1.412(17) .
N5 C34 1.477(19) .
N5 C38 1.535(17) .
N6 C31 1.39(3) .
N6 C35 1.500(18) .
N6 C36 1.470(17) .
N7 C56 1.337(5) .
N7 C60 1.336(6) .
C1 C2 1.474(7) .
C2 C3 1.384(6) .
C2 C7 1.398(6) .
C3 H3 0.9500 .
C3 C4 1.365(7) .
C4 H4 0.9500 .
C4 C5 1.406(8) .
C5 C6 1.408(8) .
C6 H6 0.9500 .
C6 C7 1.363(7) .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.512(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.484(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.502(10) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.375(10) .
C13 C18 1.387(10) .
C14 H14 0.9500 .
C14 C15 1.399(8) .
C15 H15 0.9500 .
C15 C16 1.386(8) .
C16 C17 1.385(8) .
C16 C19 1.478(7) .
C17 H17 0.9500 .
C17 C18 1.378(8) .
C18 H18 0.9500 .
C20 C21 1.40(2) .
C20 C28 1.525(16) 2_557
C21 C22 1.419(17) .
C21 C27 1.361(14) .
C22 H22 0.9500 .
C22 C23 1.38(2) .
C23 H23 0.9500 .
C23 C25 1.48(2) .
C25 C26 1.43(3) .
C26 H26 0.9500 .
C26 C27 1.379(15) .
C27 H27 0.9500 .
C28 C20 1.526(16) 2_557
C28 C29 1.402(14) .
C28 C33 1.337(15) .
C29 H29 0.9500 .
C29 C30 1.472(19) .
C30 H30 0.9500 .
C30 C31 1.44(2) .
C31 C32 1.36(2) .
C32 H32 0.9500 .
C32 C33 1.41(2) .
C33 H33 0.9500 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.488(19) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.455(19) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.501(19) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.478(7) .
C40 C41 1.21(2) .
C40 C45 1.512(18) .
C40 C53 1.315(13) 2_466
C40 C54 1.593(16) 2_466
C41 H41 0.9500 .
C41 C42 1.402(18) .
C42 H42 0.9500 .
C42 C43 1.53(2) .
C43 C44 1.34(2) .
C44 H44 0.9500 .
C44 C45 1.395(16) .
C45 H45 0.9500 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.495(13) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.566(18) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49 C50 1.419(18) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.414(17) .
C51 C55 1.459(17) .
C52 H52 0.9500 .
C52 C53 1.389(15) .
C53 C40 1.315(13) 2_466
C53 H53 0.9500 .
C54 C40 1.593(16) 2_466
C54 H54 0.9500 .
C54 C55 1.387(17) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C56 C57 1.382(5) .
C57 H57 0.9500 .
C57 C58 1.391(6) .
C58 C59 1.394(6) .
C58 C61 1.466(5) .
C59 H59 0.9500 .
C59 C60 1.377(6) .
C60 H60 0.9500 .
C61 C61 1.305(9) 2_767
C61 H61 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zn1 O1 C1 O2 13.6(9) . .
Zn1 O1 C1 C2 -167.6(4) . .
Zn1 O4 C19 O3 -12.0(8) 2_666 .
Zn1 O4 C19 C16 168.6(4) 2_666 .
Zn1 O6 C20 O5 12.1(8) . .
Zn1 O6 C20 C21 -161.9(10) . .
Zn1 O6 C20 C28 -172.3(8) . 2_557
Zn1 O7 C39 O8 0.0(7) . .
Zn1 O7 C39 C40 -178.2(4) . .
Zn1 C39 C40 C41 17(2) . .
Zn1 C39 C40 C45 -164.9(12) . .
Zn1 C39 C40 C53 169.4(11) . 2_466
Zn1 C39 C40 C54 -3.9(18) . 2_466
Zn2 O2 C1 O1 7.4(8) . .
Zn2 O2 C1 C2 -171.4(3) . .
Zn2 O3 C19 O4 -7.0(6) 2_666 .
Zn2 O3 C19 C16 172.4(3) 2_666 .
Zn2 O5 C20 O6 -4.9(6) . .
Zn2 O5 C20 C21 168.3(11) . .
Zn2 O5 C20 C28 179.2(8) . 2_557
Zn2 N7 C56 C57 -169.6(3) . .
Zn2 N7 C60 C59 169.2(5) . .
O1 C1 C2 C3 -2.5(8) . .
O1 C1 C2 C7 174.6(5) . .
O2 C1 C2 C3 176.4(5) . .
O2 C1 C2 C7 -6.5(7) . .
O5 C20 C21 C22 -161.0(16) . .
O5 C20 C21 C27 26(2) . .
O6 C20 C21 C22 13(2) . .
O6 C20 C21 C27 -159.9(17) . .
O7 C39 C40 C41 21.6(13) . .
O7 C39 C40 C45 -160.7(7) . .
O7 C39 C40 C53 173.6(9) . 2_466
O7 C39 C40 C54 0.3(11) . 2_466
O8 C39 C40 C41 -156.6(12) . .
O8 C39 C40 C45 21.1(9) . .
O8 C39 C40 C53 -4.6(12) . 2_466
O8 C39 C40 C54 -177.9(9) . 2_466
N1 C5 C6 C7 179.0(5) . .
N1 C8 C9 C10 71.7(6) . .
N2 C11 C12 N1 41.5(8) . .
N2 C13 C14 C15 -177.0(5) . .
N2 C13 C18 C17 177.2(5) . .
N3 C43 C44 C45 176.8(13) . .
N3 C46 C47 N4 63.2(12) . .
N4 C48 C49 C50 -37.6(15) . .
N4 C51 C52 C53 -174.8(10) . .
N4 C51 C55 C54 173.1(13) . .
N5 C25 C26 C27 -176(3) . .
N5 C34 C35 N6 49(3) . .
N6 C31 C32 C33 -176(3) . .
N6 C36 C37 C38 -20(4) . .
N7 C56 C57 C58 1.4(6) . .
C1 C2 C3 C4 176.0(5) . .
C1 C2 C7 C6 -176.1(5) . .
C2 C3 C4 C5 0.7(8) . .
C3 C2 C7 C6 1.1(8) . .
C3 C4 C5 N1 -179.1(5) . .
C3 C4 C5 C6 -0.1(8) . .
C4 C5 C6 C7 0.1(8) . .
C5 N1 C8 C9 101.5(6) . .
C5 N1 C12 C11 -153.0(5) . .
C5 C6 C7 C2 -0.6(8) . .
C7 C2 C3 C4 -1.2(8) . .
C8 N1 C5 C4 -24.4(8) . .
C8 N1 C5 C6 156.6(5) . .
C8 N1 C12 C11 36.3(7) . .
C8 C9 C10 N2 -52.1(7) . .
C10 N2 C11 C12 -90.3(7) . .
C10 N2 C13 C14 -4.0(8) . .
C10 N2 C13 C18 177.8(5) . .
C11 N2 C10 C9 71.5(8) . .
C11 N2 C13 C14 -165.3(6) . .
C11 N2 C13 C18 16.6(8) . .
C12 N1 C5 C4 165.1(5) . .
C12 N1 C5 C6 -13.8(8) . .
C12 N1 C8 C9 -87.8(7) . .
C13 N2 C10 C9 -90.3(7) . .
C13 N2 C11 C12 71.9(8) . .
C13 C14 C15 C16 -0.9(9) . .
C14 C13 C18 C17 -1.1(9) . .
C14 C15 C16 C17 0.2(8) . .
C14 C15 C16 C19 -178.2(5) . .
C15 C16 C17 C18 -0.1(8) . .
C15 C16 C19 O3 -10.7(7) . .
C15 C16 C19 O4 168.8(5) . .
C16 C17 C18 C13 0.5(9) . .
C17 C16 C19 O3 170.9(5) . .
C17 C16 C19 O4 -9.7(7) . .
C18 C13 C14 C15 1.3(9) . .
C19 C16 C17 C18 178.4(5) . .
C20 C21 C22 C23 -176.0(19) . .
C20 C21 C27 C26 -178.9(18) . .
C20 C28 C29 C30 -172.3(14) 2_557 .
C20 C28 C33 C32 168.7(17) 2_557 .
C21 C22 C23 C25 -6(3) . .
C22 C21 C27 C26 8(3) . .
C22 C23 C25 N5 -179(3) . .
C22 C23 C25 C26 10(3) . .
C23 C25 C26 C27 -6(3) . .
C25 N5 C34 C35 81(4) . .
C25 N5 C38 C37 -64(4) . .
C25 C26 C27 C21 -3(3) . .
C27 C21 C22 C23 -3(3) . .
C28 C20 C21 C22 149(8) 2_557 .
C28 C20 C21 C27 -24(6) 2_557 .
C28 C29 C30 C31 1(3) . .
C29 C28 C33 C32 7(3) . .
C29 C30 C31 N6 174(3) . .
C29 C30 C31 C32 12(3) . .
C30 C31 C32 C33 -15(4) . .
C31 N6 C35 C34 89(4) . .
C31 N6 C36 C37 -84(4) . .
C31 C32 C33 C28 5(4) . .
C33 C28 C29 C30 -10(3) . .
C34 N5 C25 C23 11(4) . .
C34 N5 C25 C26 -179(3) . .
C34 N5 C38 C37 79(3) . .
C35 N6 C31 C30 -147(3) . .
C35 N6 C31 C32 15(5) . .
C35 N6 C36 C37 84(3) . .
C36 N6 C31 C30 21(5) . .
C36 N6 C31 C32 -177(3) . .
C36 N6 C35 C34 -81(4) . .
C36 C37 C38 N5 -48(4) . .
C38 N5 C25 C23 157(3) . .
C38 N5 C25 C26 -33(5) . .
C38 N5 C34 C35 -63(4) . .
C39 C40 C41 C42 179.8(12) . .
C39 C40 C45 C44 179.9(9) . .
C40 C41 C42 C43 -5(2) . .
C40 C54 C55 C51 7(2) 2_466 .
C41 C40 C45 C44 -2.3(16) . .
C41 C42 C43 N3 -176.7(13) . .
C41 C42 C43 C44 9(2) . .
C42 C43 C44 C45 -10(2) . .
C43 N3 C46 C47 82.7(14) . .
C43 N3 C50 C49 -71.9(16) . .
C43 C44 C45 C40 6(2) . .
C45 C40 C41 C42 2(2) . .
C46 N3 C43 C42 -172.3(11) . .
C46 N3 C43 C44 1(2) . .
C46 N3 C50 C49 90.6(12) . .
C47 N4 C48 C49 91.4(12) . .
C47 N4 C51 C52 -163.8(10) . .
C47 N4 C51 C55 14.3(16) . .
C48 N4 C47 C46 -82.2(12) . .
C48 N4 C51 C52 -4.7(15) . .
C48 N4 C51 C55 173.3(11) . .
C48 C49 C50 N3 -35.8(15) . .
C50 N3 C43 C42 -11.3(19) . .
C50 N3 C43 C44 162.4(16) . .
C50 N3 C46 C47 -80.2(12) . .
C51 N4 C47 C46 77.6(13) . .
C51 N4 C48 C49 -69.0(12) . .
C51 C52 C53 C40 -4.3(18) . 2_466
C52 C51 C55 C54 -9(2) . .
C53 C40 C41 C42 22(2) 2_466 .
C53 C40 C45 C44 -51.3(17) 2_466 .
C54 C40 C41 C42 -108(4) 2_466 .
C54 C40 C45 C44 20.8(15) 2_466 .
C55 C51 C52 C53 7.1(17) . .
C56 N7 C60 C59 -4.7(9) . .
C56 C57 C58 C59 -5.5(6) . .
C56 C57 C58 C61 171.8(4) . .
C57 C58 C59 C60 4.6(8) . .
C57 C58 C61 C61 -167.5(6) . 2_767
C58 C59 C60 N7 0.5(10) . .
C59 C58 C61 C61 9.6(9) . 2_767
C60 N7 C56 C57 3.7(6) . .
C61 C58 C59 C60 -172.6(5) . .
