#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:26:42 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/88/7238862.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_7238862
loop_
_publ_author_name
'Crane, Angela K.'
'Wong, Elaine Y. L.'
'MacLachlan, Mark J.'
_publ_section_title
;
 Metal--organic frameworks from novel flexible triptycene- and
 pentiptycene-based ligands
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9811
_journal_paper_doi               10.1039/c3ce41459k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C38 H31 N O6 Zn, 3(C3 H7 N O)'
_chemical_formula_sum            'C47 H52 N4 O9 Zn'
_chemical_formula_weight         882.33
_chemical_name_common            TMOF-3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.501(4)
_cell_angle_beta                 101.299(4)
_cell_angle_gamma                95.990(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5277(6)
_cell_length_b                   16.9942(12)
_cell_length_c                   17.4044(12)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.40
_cell_volume                     2221.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1998)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26585
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9526
_exptl_absorpt_correction_T_min  0.8142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8086
_refine_ls_number_restraints     1182
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1365P)²+4.5924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                5915
_reflns_number_total             8086
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce41459k.txt
_cod_data_source_block           mm148
_cod_database_code               7238862
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2024(6) -0.3743(3) -0.1683(3) 0.0360(11) Uani 1 1 d U . .
C2 C 0.3343(6) -0.3488(3) -0.0960(3) 0.0362(11) Uani 1 1 d U . .
H2 H 0.3616 -0.3893 -0.0732 0.043 Uiso 1 1 calc R . .
C3 C 0.4253(6) -0.2642(3) -0.0577(3) 0.0313(10) Uani 1 1 d U . .
H3 H 0.5147 -0.2472 -0.0084 0.038 Uiso 1 1 calc R . .
C4 C 0.3887(6) -0.2032(3) -0.0898(3) 0.0285(10) Uani 1 1 d U . .
C5 C 0.2585(6) -0.2287(3) -0.1614(3) 0.0299(10) Uani 1 1 d U . .
C6 C 0.1654(6) -0.3138(3) -0.2002(3) 0.0324(11) Uani 1 1 d U . .
C7 C 0.0269(6) -0.3308(4) -0.2788(3) 0.0439(14) Uani 1 1 d U . .
H7 H -0.0399 -0.3918 -0.3069 0.053 Uiso 1 1 calc R . .
C8 C 0.1081(6) -0.3069(4) -0.3400(3) 0.0376(12) Uani 1 1 d U . .
C9 C 0.0964(8) -0.3615(4) -0.4261(3) 0.0507(15) Uani 1 1 d U . .
H9 H 0.0336 -0.4195 -0.4527 0.061 Uiso 1 1 calc R . .
C10 C 0.1787(8) -0.3295(4) -0.4725(3) 0.0492(14) Uani 1 1 d U . .
H10 H 0.1703 -0.3657 -0.5318 0.059 Uiso 1 1 calc R . .
C11 C 0.2718(7) -0.2461(4) -0.4337(3) 0.0390(12) Uani 1 1 d U . .
H11 H 0.3280 -0.2253 -0.4661 0.047 Uiso 1 1 calc R . .
C12 C 0.2844(6) -0.1920(3) -0.3472(3) 0.0319(10) Uani 1 1 d U . .
H12 H 0.3493 -0.1344 -0.3205 0.038 Uiso 1 1 calc R . .
C13 C 0.2024(6) -0.2224(3) -0.3009(3) 0.0300(10) Uani 1 1 d U . .
C14 C 0.2013(6) -0.1717(3) -0.2058(3) 0.0322(11) Uani 1 1 d U . .
H14 H 0.2686 -0.1109 -0.1777 0.039 Uiso 1 1 calc R . .
C15 C 0.0229(7) -0.1744(5) -0.2054(3) 0.0496(15) Uani 1 1 d U . .
C16 C -0.0483(10) -0.1031(6) -0.1687(4) 0.078(2) Uani 1 1 d U . .
H16 H 0.0147 -0.0451 -0.1402 0.094 Uiso 1 1 calc R . .
C17 C -0.2178(13) -0.1197(10) -0.1753(6) 0.109(4) Uani 1 1 d U . .
H17 H -0.2692 -0.0721 -0.1503 0.131 Uiso 1 1 calc R . .
C18 C -0.3076(12) -0.2023(11) -0.2167(7) 0.119(5) Uani 1 1 d U . .
H18 H -0.4214 -0.2114 -0.2209 0.143 Uiso 1 1 calc R . .
C19 C -0.2377(8) -0.2747(8) -0.2533(5) 0.090(3) Uani 1 1 d U . .
H19 H -0.3026 -0.3323 -0.2828 0.108 Uiso 1 1 calc R . .
C20 C -0.0718(7) -0.2604(5) -0.2455(4) 0.0576(18) Uani 1 1 d U . .
C21 C 0.1348(10) -0.5189(4) -0.1772(4) 0.0612(19) Uani 1 1 d U . .
H21A H 0.1123 -0.4988 -0.1195 0.073 Uiso 1 1 calc R . .
H21B H 0.2504 -0.5247 -0.1705 0.073 Uiso 1 1 calc R . .
C22 C 0.0246(8) -0.6057(4) -0.2385(3) 0.0522(17) Uani 1 1 d U . .
C23 C -0.1328(9) -0.6099(4) -0.2795(4) 0.0582(18) Uani 1 1 d U . .
H23 H -0.1713 -0.5572 -0.2704 0.070 Uiso 1 1 calc R . .
C24 C -0.2374(8) -0.6907(4) -0.3345(3) 0.0497(15) Uani 1 1 d U . .
H24 H -0.3467 -0.6928 -0.3619 0.060 Uiso 1 1 calc R . .
C25 C -0.1807(7) -0.7677(3) -0.3490(3) 0.0421(14) Uani 1 1 d U . .
C26 C -0.0213(8) -0.7623(4) -0.3056(3) 0.0485(15) Uani 1 1 d U . .
H26 H 0.0181 -0.8145 -0.3132 0.058 Uiso 1 1 calc R . .
C27 C 0.0795(8) -0.6823(4) -0.2521(4) 0.0549(17) Uani 1 1 d U . .
H27 H 0.1886 -0.6799 -0.2241 0.066 Uiso 1 1 calc R . .
C28 C -0.2906(7) -0.8555(3) -0.4082(3) 0.0367(12) Uani 1 1 d U . .
C29 C 0.6244(6) -0.0935(3) 0.0085(3) 0.0325(11) Uani 1 1 d U . .
H29A H 0.6878 -0.0389 0.0131 0.039 Uiso 1 1 calc R . .
H29B H 0.6880 -0.1399 -0.0109 0.039 Uiso 1 1 calc R . .
C30 C 0.6050(6) -0.0794(3) 0.0975(3) 0.0279(10) Uani 1 1 d U . .
C31 C 0.4645(6) -0.0598(3) 0.1217(3) 0.0343(11) Uani 1 1 d U . .
H31 H 0.3741 -0.0583 0.0809 0.041 Uiso 1 1 calc R . .
C32 C 0.4541(7) -0.0423(3) 0.2055(3) 0.0360(11) Uani 1 1 d U . .
H32 H 0.3574 -0.0277 0.2219 0.043 Uiso 1 1 calc R . .
C33 C 0.5832(6) -0.0459(3) 0.2652(3) 0.0286(10) Uani 1 1 d U . .
C34 C 0.7218(7) -0.0674(4) 0.2405(3) 0.0410(12) Uani 1 1 d U . .
H34 H 0.8101 -0.0719 0.2803 0.049 Uiso 1 1 calc R . .
C35 C 0.7332(7) -0.0828(3) 0.1572(3) 0.0385(12) Uani 1 1 d U . .
H35 H 0.8311 -0.0959 0.1413 0.046 Uiso 1 1 calc R . .
C36 C 0.5733(6) -0.0254(3) 0.3571(3) 0.0284(10) Uani 1 1 d U . .
O1 O 0.1056(5) -0.4564(2) -0.2119(2) 0.0510(11) Uani 1 1 d U . .
O2 O -0.4351(5) -0.8550(2) -0.4412(2) 0.0409(9) Uani 1 1 d U . .
O3 O -0.2299(5) -0.9223(2) -0.4204(2) 0.0446(9) Uani 1 1 d U . .
O4 O 0.4730(4) -0.1177(2) -0.05580(19) 0.0327(8) Uani 1 1 d U . .
O5 O 0.6708(4) -0.0502(2) 0.4013(2) 0.0355(8) Uani 1 1 d U . .
O6 O 0.4637(4) 0.0149(2) 0.3807(2) 0.0371(8) Uani 1 1 d U A .
Zn1 Zn 0.36445(6) 0.04631(3) 0.48471(3) 0.0259(2) Uani 1 1 d U . .
N1A N 0.2033(6) 0.1183(3) 0.4569(4) 0.0531(13) Uani 0.406(3) 1 d PU A 1
C37A C 0.0501(14) 0.0951(9) 0.4778(9) 0.0346(19) Uani 0.406(3) 1 d PU A 1
H37A H 0.0640 0.0546 0.5047 0.052 Uiso 0.406(3) 1 calc PR A 1
H37B H -0.0387 0.0670 0.4243 0.052 Uiso 0.406(3) 1 calc PR A 1
H37C H 0.0236 0.1483 0.5181 0.052 Uiso 0.406(3) 1 calc PR A 1
C38A C 0.2757(15) 0.1725(9) 0.4186(8) 0.032(2) Uani 0.406(3) 1 d PU A 1
H38A H 0.3889 0.1660 0.4196 0.048 Uiso 0.406(3) 1 calc PR A 1
H38B H 0.2737 0.2341 0.4523 0.048 Uiso 0.406(3) 1 calc PR A 1
H38C H 0.2124 0.1530 0.3585 0.048 Uiso 0.406(3) 1 calc PR A 1
N1B N 0.2033(6) 0.1183(3) 0.4569(4) 0.0531(13) Uani 0.341(6) 1 d PU A 2
C37B C 0.1259(18) 0.1585(10) 0.5178(10) 0.0346(19) Uani 0.341(6) 1 d PU A 2
H37D H 0.1564 0.1428 0.5663 0.052 Uiso 0.341(6) 1 calc PR A 2
H37E H 0.0076 0.1400 0.4925 0.052 Uiso 0.341(6) 1 calc PR A 2
H37F H 0.1575 0.2222 0.5389 0.052 Uiso 0.341(6) 1 calc PR A 2
C38B C 0.1854(18) 0.1277(11) 0.3854(10) 0.032(2) Uani 0.341(6) 1 d PU A 2
H38D H 0.2523 0.0931 0.3505 0.048 Uiso 0.341(6) 1 calc PR A 2
H38E H 0.2200 0.1896 0.3991 0.048 Uiso 0.341(6) 1 calc PR A 2
H38F H 0.0704 0.1073 0.3526 0.048 Uiso 0.341(6) 1 calc PR A 2
N1C N 0.2033(6) 0.1183(3) 0.4569(4) 0.0531(13) Uani 0.253(6) 1 d PU A 3
C37C C 0.262(2) 0.2167(13) 0.5352(14) 0.0346(19) Uani 0.253(6) 1 d PU A 3
H37G H 0.3725 0.2233 0.5693 0.052 Uiso 0.253(6) 1 calc PR A 3
H37H H 0.1869 0.2264 0.5726 0.052 Uiso 0.253(6) 1 calc PR A 3
H37I H 0.2615 0.2596 0.5107 0.052 Uiso 0.253(6) 1 calc PR A 3
C38C C 0.061(2) 0.0525(14) 0.3763(12) 0.032(2) Uani 0.253(6) 1 d PU A 3
H38G H 0.0943 -0.0036 0.3493 0.048 Uiso 0.253(6) 1 calc PR A 3
H38H H 0.0375 0.0770 0.3339 0.048 Uiso 0.253(6) 1 calc PR A 3
H38I H -0.0371 0.0432 0.3954 0.048 Uiso 0.253(6) 1 calc PR A 3
O7A O -0.0347(12) 0.1616(7) 0.9308(7) 0.075(3) Uani 0.552(13) 1 d PDU B 3
C39A C 0.004(5) 0.2271(15) 1.0010(15) 0.061(5) Uani 0.552(13) 1 d PDU B 3
H39 H -0.0448 0.2282 1.0460 0.073 Uiso 0.552(13) 1 calc PR B 3
N2A N 0.119(4) 0.3004(13) 1.0149(14) 0.048(4) Uani 0.552(13) 1 d PDU B 3
C40A C 0.179(4) 0.3069(18) 0.949(2) 0.058(4) Uani 0.552(13) 1 d PDU B 3
H40A H 0.2563 0.3630 0.9717 0.087 Uiso 0.552(13) 1 calc PR B 3
H40B H 0.0889 0.3038 0.9025 0.087 Uiso 0.552(13) 1 calc PR B 3
H40C H 0.2357 0.2587 0.9254 0.087 Uiso 0.552(13) 1 calc PR B 3
C41A C 0.175(6) 0.3739(16) 1.0985(15) 0.076(7) Uani 0.552(13) 1 d PDU B 3
H41A H 0.1283 0.3610 1.1404 0.114 Uiso 0.552(13) 1 calc PR B 3
H41B H 0.1401 0.4257 1.0947 0.114 Uiso 0.552(13) 1 calc PR B 3
H41C H 0.2943 0.3853 1.1176 0.114 Uiso 0.552(13) 1 calc PR B 3
O7B O 0.2696(13) 0.3409(7) 0.9470(6) 0.054(3) Uani 0.448(13) 1 d PDU B 2
C39B C 0.158(5) 0.282(2) 0.934(3) 0.058(4) Uani 0.448(13) 1 d PDU B 2
H39B H 0.0987 0.2421 0.8771 0.070 Uiso 0.448(13) 1 calc PR B 2
N2B N 0.120(6) 0.2740(16) 1.0065(18) 0.048(4) Uani 0.448(13) 1 d PDU B 2
C40B C 0.002(7) 0.203(2) 0.993(2) 0.061(5) Uani 0.448(13) 1 d PDU B 2
H40D H -0.0131 0.2078 1.0488 0.092 Uiso 0.448(13) 1 calc PR B 2
H40E H 0.0368 0.1485 0.9631 0.092 Uiso 0.448(13) 1 calc PR B 2
H40F H -0.1020 0.2039 0.9570 0.092 Uiso 0.448(13) 1 calc PR B 2
C41B C 0.185(7) 0.341(2) 1.0927(19) 0.076(7) Uani 0.448(13) 1 d PDU B 2
H41D H 0.2668 0.3863 1.0921 0.114 Uiso 0.448(13) 1 calc PR B 2
H41E H 0.2373 0.3162 1.1303 0.114 Uiso 0.448(13) 1 calc PR B 2
H41F H 0.0974 0.3681 1.1146 0.114 Uiso 0.448(13) 1 calc PR B 2
O8A O 0.9218(10) 0.4432(6) 0.9634(5) 0.075(3) Uani 0.627(13) 1 d PDU C 1
C42A C 0.831(2) 0.3744(9) 0.9156(13) 0.050(3) Uani 0.627(13) 1 d PDU C 1
H42A H 0.8781 0.3238 0.8982 0.060 Uiso 0.627(13) 1 calc PR C 1
N3A N 0.670(2) 0.3627(13) 0.885(2) 0.047(3) Uani 0.627(13) 1 d PDU C 1
C43A C 0.588(3) 0.4351(19) 0.906(3) 0.066(3) Uani 0.627(13) 1 d PDU C 1
H43A H 0.4727 0.4141 0.8735 0.098 Uiso 0.627(13) 1 calc PR C 1
H43B H 0.6386 0.4785 0.8891 0.098 Uiso 0.627(13) 1 calc PR C 1
H43C H 0.5972 0.4621 0.9680 0.098 Uiso 0.627(13) 1 calc PR C 1
C44A C 0.566(3) 0.2774(12) 0.8333(8) 0.064(4) Uani 0.627(13) 1 d PDU C 1
H44A H 0.6316 0.2321 0.8266 0.096 Uiso 0.627(13) 1 calc PR C 1
H44B H 0.5135 0.2731 0.7760 0.096 Uiso 0.627(13) 1 calc PR C 1
H44C H 0.4823 0.2689 0.8622 0.096 Uiso 0.627(13) 1 calc PR C 1
O8B O 0.4483(17) 0.4432(9) 0.8916(10) 0.085(6) Uani 0.373(13) 1 d PDU C 2
C42B C 0.585(5) 0.431(3) 0.908(6) 0.066(3) Uani 0.373(13) 1 d PDU C 2
H42B H 0.6670 0.4805 0.9472 0.079 Uiso 0.373(13) 1 calc PR C 2
N3B N 0.634(5) 0.355(2) 0.877(4) 0.047(3) Uani 0.373(13) 1 d PDU C 2
C43B C 0.796(3) 0.3477(19) 0.910(2) 0.050(3) Uani 0.373(13) 1 d PDU C 2
H43D H 0.8117 0.2882 0.8775 0.075 Uiso 0.373(13) 1 calc PR C 2
H43E H 0.8138 0.3602 0.9715 0.075 Uiso 0.373(13) 1 calc PR C 2
H43F H 0.8751 0.3899 0.9040 0.075 Uiso 0.373(13) 1 calc PR C 2
C44B C 0.540(5) 0.275(2) 0.8040(16) 0.064(4) Uani 0.373(13) 1 d PDU C 2
H44D H 0.4254 0.2800 0.7899 0.096 Uiso 0.373(13) 1 calc PR C 2
H44E H 0.5469 0.2255 0.8193 0.096 Uiso 0.373(13) 1 calc PR C 2
H44F H 0.5835 0.2650 0.7536 0.096 Uiso 0.373(13) 1 calc PR C 2
O9 O -0.3259(11) -0.4970(8) -0.3901(7) 0.223(7) Uani 1 1 d U D 2
C45 C -0.4624(17) -0.5393(9) -0.4162(12) 0.163(6) Uani 1 1 d U D 2
H45 H -0.4836 -0.5825 -0.4742 0.196 Uiso 1 1 calc R D 2
N4 N -0.5822(14) -0.5408(6) -0.3866(8) 0.119(3) Uani 1 1 d U D 2
C46 C -0.525(3) -0.4781(16) -0.2872(12) 0.285(14) Uani 1 1 d U D 2
H46A H -0.4107 -0.4487 -0.2724 0.427 Uiso 1 1 calc R D 2
H46B H -0.5347 -0.5122 -0.2538 0.427 Uiso 1 1 calc R D 2
H46C H -0.5933 -0.4341 -0.2733 0.427 Uiso 1 1 calc R D 2
C47 C -0.7253(19) -0.5740(15) -0.3983(14) 0.243(10) Uani 1 1 d U D 2
H47A H -0.7566 -0.5498 -0.3435 0.365 Uiso 1 1 calc R D 2
H47B H -0.7371 -0.6376 -0.4193 0.365 Uiso 1 1 calc R D 2
H47C H -0.7961 -0.5609 -0.4415 0.365 Uiso 1 1 calc R D 2
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'
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'
N N 0.0061 0.0033 '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 C1 C6 116.4(4) . .
O1 C1 C2 124.7(5) . .
C6 C1 C2 118.9(5) . .
C3 C2 C1 119.8(5) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 121.5(5) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 O4 116.1(4) . .
C5 C4 C3 118.6(4) . .
O4 C4 C3 125.4(4) . .
C4 C5 C6 120.3(5) . .
C4 C5 C14 126.0(4) . .
C6 C5 C14 113.7(4) . .
C1 C6 C5 121.0(4) . .
C1 C6 C7 125.8(5) . .
C5 C6 C7 113.2(5) . .
C20 C7 C6 105.0(4) . .
C20 C7 C8 105.0(5) . .
C6 C7 C8 105.7(4) . .
C20 C7 H7 113.4 . .
C6 C7 H7 113.4 . .
C8 C7 H7 113.4 . .
C9 C8 C13 120.5(5) . .
C9 C8 C7 125.9(5) . .
C13 C8 C7 113.6(4) . .
C8 C9 C10 118.6(5) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C9 120.8(5) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 120.4(5) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 119.5(5) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C8 120.3(4) . .
C12 C13 C14 126.5(4) . .
C8 C13 C14 113.2(4) . .
C15 C14 C5 105.0(4) . .
C15 C14 C13 106.0(4) . .
C5 C14 C13 105.2(4) . .
C15 C14 H14 113.3 . .
C5 C14 H14 113.3 . .
C13 C14 H14 113.3 . .
C16 C15 C20 120.3(6) . .
C16 C15 C14 126.7(7) . .
C20 C15 C14 113.0(5) . .
C15 C16 C17 117.9(10) . .
C15 C16 H16 121.0 . .
C17 C16 H16 121.0 . .
C18 C17 C16 120.9(10) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 121.9(9) . .
C17 C18 H18 119.1 . .
C19 C18 H18 119.1 . .
C20 C19 C18 118.2(10) . .
C20 C19 H19 120.9 . .
C18 C19 H19 120.9 . .
C19 C20 C15 120.7(8) . .
C19 C20 C7 125.9(8) . .
C15 C20 C7 113.4(5) . .
O1 C21 C22 108.7(5) . .
O1 C21 H21A 110.0 . .
C22 C21 H21A 110.0 . .
O1 C21 H21B 110.0 . .
C22 C21 H21B 110.0 . .
H21A C21 H21B 108.3 . .
C23 C22 C27 119.1(5) . .
C23 C22 C21 120.7(6) . .
C27 C22 C21 120.2(6) . .
C22 C23 C24 120.9(7) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C25 C24 C23 119.7(6) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 118.6(5) . .
C24 C25 C28 120.7(5) . .
C26 C25 C28 120.6(5) . .
C27 C26 C25 120.7(6) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C26 C27 C22 120.9(6) . .
C26 C27 H27 119.5 . .
C22 C27 H27 119.5 . .
O2 C28 O3 125.9(5) . .
O2 C28 C25 116.8(5) . .
O3 C28 C25 117.3(5) . .
O4 C29 C30 113.9(4) . .
O4 C29 H29A 108.8 . .
C30 C29 H29A 108.8 . .
O4 C29 H29B 108.8 . .
C30 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C31 C30 C35 118.8(4) . .
C31 C30 C29 121.7(4) . .
C35 C30 C29 119.4(4) . .
C30 C31 C32 120.3(5) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C33 C32 C31 120.7(5) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C34 C33 C32 119.0(4) . .
C34 C33 C36 120.2(4) . .
C32 C33 C36 120.8(4) . .
C33 C34 C35 120.1(5) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C30 C35 C34 121.0(5) . .
C30 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
O5 C36 O6 126.1(4) . .
O5 C36 C33 118.3(4) . .
O6 C36 C33 115.5(4) . .
C1 O1 C21 117.6(4) . .
C28 O2 Zn1 132.4(3) . 1_444
C28 O3 Zn1 123.2(4) . 2_545
C4 O4 C29 117.4(4) . .
C36 O5 Zn1 119.9(3) . 2_656
C36 O6 Zn1 135.4(3) . .
O3 Zn1 O5 89.97(14) 2_545 2_656
O3 Zn1 N1A 102.3(2) 2_545 .
O5 Zn1 N1A 101.98(18) 2_656 .
O3 Zn1 O6 85.57(14) 2_545 .
O5 Zn1 O6 157.69(15) 2_656 .
N1A Zn1 O6 100.33(18) . .
O3 Zn1 O2 158.08(17) 2_545 1_666
O5 Zn1 O2 86.60(14) 2_656 1_666
N1A Zn1 O2 99.56(19) . 1_666
O6 Zn1 O2 89.43(14) . 1_666
O3 Zn1 Zn1 82.84(12) 2_545 2_656
O5 Zn1 Zn1 84.82(10) 2_656 2_656
N1A Zn1 Zn1 171.34(13) . 2_656
O6 Zn1 Zn1 72.94(11) . 2_656
O2 Zn1 Zn1 75.30(11) 1_666 2_656
C37A N1A C38A 141.3(7) . .
C37A N1A Zn1 108.7(5) . .
C38A N1A Zn1 109.9(5) . .
N1A C37A H37A 109.5 . .
N1A C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
N1A C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
N1A C38A H38A 109.5 . .
N1A C38A H38B 109.5 . .
H38A C38A H38B 109.5 . .
N1A C38A H38C 109.5 . .
H38A C38A H38C 109.5 . .
H38B C38A H38C 109.5 . .
H37D C37B H37E 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
H38D C38B H38E 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
H37G C37C H37H 109.5 . .
H37G C37C H37I 109.5 . .
H37H C37C H37I 109.5 . .
H38G C38C H38H 109.5 . .
H38G C38C H38I 109.5 . .
H38H C38C H38I 109.5 . .
O7A C39A N2A 121(2) . .
O7A C39A H39 119.7 . .
N2A C39A H39 119.7 . .
C40A N2A C39A 122.3(13) . .
C40A N2A C41A 117(3) . .
C39A N2A C41A 121(3) . .
N2A C40A H40A 109.5 . .
N2A C40A H40B 109.5 . .
H40A C40A H40B 109.5 . .
N2A C40A H40C 109.5 . .
H40A C40A H40C 109.5 . .
H40B C40A H40C 109.5 . .
N2A C41A H41A 109.5 . .
N2A C41A H41B 109.5 . .
H41A C41A H41B 109.5 . .
N2A C41A H41C 109.5 . .
H41A C41A H41C 109.5 . .
H41B C41A H41C 109.5 . .
O7B C39B N2B 119(3) . .
O7B C39B H39B 120.6 . .
N2B C39B H39B 120.6 . .
C40B N2B C39B 119.2(17) . .
C40B N2B C41B 119(3) . .
C39B N2B C41B 122(3) . .
N2B C40B H40D 109.5 . .
N2B C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
N2B C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
N2B C41B H41D 109.5 . .
N2B C41B H41E 109.5 . .
H41D C41B H41E 109.5 . .
N2B C41B H41F 109.5 . .
H41D C41B H41F 109.5 . .
H41E C41B H41F 109.5 . .
O8A C42A N3A 125.7(14) . .
O8A C42A H42A 117.1 . .
N3A C42A H42A 117.1 . .
C42A N3A C43A 121.5(12) . .
C42A N3A C44A 123.0(18) . .
C43A N3A C44A 115.4(18) . .
N3A C43A H43A 109.5 . .
N3A C43A H43B 109.5 . .
H43A C43A H43B 109.5 . .
N3A C43A H43C 109.5 . .
H43A C43A H43C 109.5 . .
H43B C43A H43C 109.5 . .
N3A C44A H44A 109.5 . .
N3A C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
N3A C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
O8B C42B N3B 127(3) . .
O8B C42B H42B 116.4 . .
N3B C42B H42B 116.3 . .
C42B N3B C43B 121.0(19) . .
C42B N3B C44B 126(3) . .
C43B N3B C44B 113(3) . .
N3B C43B H43D 109.5 . .
N3B C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
N3B C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
N3B C44B H44D 109.5 . .
N3B C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
N3B C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
O9 C45 N4 136.1(17) . .
O9 C45 H45 112.0 . .
N4 C45 H45 112.0 . .
C47 N4 C45 148.1(17) . .
C47 N4 C46 104.3(14) . .
C45 N4 C46 107.3(13) . .
N4 C46 H46A 109.5 . .
N4 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N4 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N4 C47 H47A 109.5 . .
N4 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N4 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.368(6) .
C1 C6 1.385(7) .
C1 C2 1.394(7) .
C2 C3 1.383(7) .
C2 H2 0.9500 .
C3 C4 1.394(7) .
C3 H3 0.9500 .
C4 C5 1.378(7) .
C4 O4 1.381(6) .
C5 C6 1.396(7) .
C5 C14 1.524(7) .
C6 C7 1.527(7) .
C7 C20 1.525(9) .
C7 C8 1.534(7) .
C7 H7 1.0000 .
C8 C9 1.390(7) .
C8 C13 1.391(7) .
C9 C10 1.391(8) .
C9 H9 0.9500 .
C10 C11 1.373(8) .
C10 H10 0.9500 .
C11 C12 1.391(7) .
C11 H11 0.9500 .
C12 C13 1.373(7) .
C12 H12 0.9500 .
C13 C14 1.534(6) .
C14 C15 1.519(7) .
C14 H14 1.0000 .
C15 C16 1.391(9) .
C15 C20 1.411(10) .
C16 C17 1.416(13) .
C16 H16 0.9500 .
C17 C18 1.353(16) .
C17 H17 0.9500 .
C18 C19 1.397(16) .
C18 H18 0.9500 .
C19 C20 1.381(9) .
C19 H19 0.9500 .
C21 O1 1.435(7) .
C21 C22 1.503(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.371(10) .
C22 C27 1.377(10) .
C23 C24 1.400(8) .
C23 H23 0.9500 .
C24 C25 1.389(9) .
C24 H24 0.9500 .
C25 C26 1.394(9) .
C25 C28 1.506(7) .
C26 C27 1.374(8) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 O2 1.255(7) .
C28 O3 1.255(7) .
C29 O4 1.429(6) .
C29 C30 1.516(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.376(7) .
C30 C35 1.376(7) .
C31 C32 1.391(6) .
C31 H31 0.9500 .
C32 C33 1.382(7) .
C32 H32 0.9500 .
C33 C34 1.371(7) .
C33 C36 1.517(6) .
C34 C35 1.393(7) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 O5 1.242(6) .
C36 O6 1.254(6) .
O2 Zn1 2.052(4) 1_444
O3 Zn1 2.031(4) 2_545
O5 Zn1 2.040(3) 2_656
O6 Zn1 2.050(3) .
Zn1 O3 2.031(4) 2_545
Zn1 O5 2.040(3) 2_656
Zn1 N1A 2.045(5) .
Zn1 O2 2.052(4) 1_666
Zn1 Zn1 3.0085(11) 2_656
N1A C37A 1.478(12) .
N1A C38A 1.486(12) .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C37C H37G 0.9800 .
C37C H37H 0.9800 .
C37C H37I 0.9800 .
C38C H38G 0.9800 .
C38C H38H 0.9800 .
C38C H38I 0.9800 .
O7A C39A 1.233(16) .
C39A N2A 1.41(4) .
C39A H39 0.9500 .
N2A C40A 1.39(4) .
N2A C41A 1.435(13) .
C40A H40A 0.9800 .
C40A H40B 0.9800 .
C40A H40C 0.9800 .
C41A H41A 0.9800 .
C41A H41B 0.9800 .
C41A H41C 0.9800 .
O7B C39B 1.23(2) .
C39B N2B 1.41(4) .
C39B H39B 0.9500 .
N2B C40B 1.39(4) .
N2B C41B 1.429(15) .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C41B H41D 0.9800 .
C41B H41E 0.9800 .
C41B H41F 0.9800 .
O8A C42A 1.200(17) .
C42A N3A 1.33(2) .
C42A H42A 0.9500 .
N3A C43A 1.43(2) .
N3A C44A 1.442(14) .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
O8B C42B 1.21(2) .
C42B N3B 1.33(3) .
C42B H42B 0.9500 .
N3B C43B 1.43(3) .
N3B C44B 1.446(18) .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
C44B H44D 0.9800 .
C44B H44E 0.9800 .
C44B H44F 0.9800 .
O9 C45 1.198(14) .
C45 N4 1.233(16) .
C45 H45 0.9500 .
N4 C47 1.231(15) .
N4 C46 1.568(19) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
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
O1 C1 C2 C3 179.1(5) . .
C6 C1 C2 C3 0.0(7) . .
C1 C2 C3 C4 -0.2(7) . .
C2 C3 C4 C5 0.0(7) . .
C2 C3 C4 O4 -179.8(4) . .
O4 C4 C5 C6 -179.8(4) . .
C3 C4 C5 C6 0.4(7) . .
O4 C4 C5 C14 0.4(7) . .
C3 C4 C5 C14 -179.5(4) . .
O1 C1 C6 C5 -178.8(4) . .
C2 C1 C6 C5 0.4(7) . .
O1 C1 C6 C7 0.2(7) . .
C2 C1 C6 C7 179.4(5) . .
C4 C5 C6 C1 -0.6(7) . .
C14 C5 C6 C1 179.3(4) . .
C4 C5 C6 C7 -179.7(4) . .
C14 C5 C6 C7 0.2(6) . .
C1 C6 C7 C20 125.2(5) . .
C5 C6 C7 C20 -55.7(5) . .
C1 C6 C7 C8 -124.1(5) . .
C5 C6 C7 C8 55.0(6) . .
C20 C7 C8 C9 -125.0(6) . .
C6 C7 C8 C9 124.3(6) . .
C20 C7 C8 C13 56.2(6) . .
C6 C7 C8 C13 -54.6(6) . .
C13 C8 C9 C10 -1.0(9) . .
C7 C8 C9 C10 -179.7(6) . .
C8 C9 C10 C11 1.1(10) . .
C9 C10 C11 C12 -0.5(9) . .
C10 C11 C12 C13 -0.2(8) . .
C11 C12 C13 C8 0.4(7) . .
C11 C12 C13 C14 -179.5(5) . .
C9 C8 C13 C12 0.2(8) . .
C7 C8 C13 C12 179.2(5) . .
C9 C8 C13 C14 -179.9(5) . .
C7 C8 C13 C14 -1.0(6) . .
C4 C5 C14 C15 -124.1(5) . .
C6 C5 C14 C15 56.0(5) . .
C4 C5 C14 C13 124.3(5) . .
C6 C5 C14 C13 -55.6(5) . .
C12 C13 C14 C15 125.0(5) . .
C8 C13 C14 C15 -54.9(6) . .
C12 C13 C14 C5 -124.1(5) . .
C8 C13 C14 C5 56.0(5) . .
C5 C14 C15 C16 122.0(5) . .
C13 C14 C15 C16 -126.9(5) . .
C5 C14 C15 C20 -56.3(5) . .
C13 C14 C15 C20 54.8(5) . .
C20 C15 C16 C17 -1.7(8) . .
C14 C15 C16 C17 -179.9(5) . .
C15 C16 C17 C18 -0.6(11) . .
C16 C17 C18 C19 1.0(13) . .
C17 C18 C19 C20 0.9(12) . .
C18 C19 C20 C15 -3.2(9) . .
C18 C19 C20 C7 178.3(6) . .
C16 C15 C20 C19 3.7(8) . .
C14 C15 C20 C19 -177.9(5) . .
C16 C15 C20 C7 -177.6(5) . .
C14 C15 C20 C7 0.8(6) . .
C6 C7 C20 C19 -126.2(6) . .
C8 C7 C20 C19 122.6(6) . .
C6 C7 C20 C15 55.1(5) . .
C8 C7 C20 C15 -56.0(5) . .
O1 C21 C22 C23 -38.9(8) . .
O1 C21 C22 C27 143.0(6) . .
C27 C22 C23 C24 0.1(8) . .
C21 C22 C23 C24 -178.1(5) . .
C22 C23 C24 C25 -1.0(8) . .
C23 C24 C25 C26 2.0(7) . .
C23 C24 C25 C28 -179.7(5) . .
C24 C25 C26 C27 -2.3(8) . .
C28 C25 C26 C27 179.5(5) . .
C25 C26 C27 C22 1.4(8) . .
C23 C22 C27 C26 -0.3(8) . .
C21 C22 C27 C26 177.8(5) . .
C24 C25 C28 O2 -2.0(7) . .
C26 C25 C28 O2 176.3(4) . .
C24 C25 C28 O3 177.9(4) . .
C26 C25 C28 O3 -3.9(7) . .
O4 C29 C30 C31 -22.6(6) . .
O4 C29 C30 C35 160.0(4) . .
C35 C30 C31 C32 1.1(7) . .
C29 C30 C31 C32 -176.3(4) . .
C30 C31 C32 C33 -1.2(7) . .
C31 C32 C33 C34 -0.3(7) . .
C31 C32 C33 C36 179.0(4) . .
C32 C33 C34 C35 1.9(8) . .
C36 C33 C34 C35 -177.4(5) . .
C31 C30 C35 C34 0.5(7) . .
C29 C30 C35 C34 177.9(5) . .
C33 C34 C35 C30 -2.0(8) . .
C34 C33 C36 O5 -18.7(7) . .
C32 C33 C36 O5 162.1(4) . .
C34 C33 C36 O6 162.2(5) . .
C32 C33 C36 O6 -17.1(6) . .
C6 C1 O1 C21 -176.3(5) . .
C2 C1 O1 C21 4.6(8) . .
C22 C21 O1 C1 -175.7(5) . .
O3 C28 O2 Zn1 6.6(7) . 1_444
C25 C28 O2 Zn1 -173.6(3) . 1_444
O2 C28 O3 Zn1 -8.5(6) . 2_545
C25 C28 O3 Zn1 171.7(3) . 2_545
C5 C4 O4 C29 -169.4(4) . .
C3 C4 O4 C29 10.4(6) . .
C30 C29 O4 C4 -76.7(5) . .
O6 C36 O5 Zn1 11.2(6) . 2_656
C33 C36 O5 Zn1 -167.9(3) . 2_656
O5 C36 O6 Zn1 -9.7(7) . .
C33 C36 O6 Zn1 169.4(3) . .
C36 O6 Zn1 O3 -81.0(4) . 2_545
C36 O6 Zn1 O5 -2.0(7) . 2_656
C36 O6 Zn1 N1A 177.2(4) . .
C36 O6 Zn1 O2 77.6(4) . 1_666
C36 O6 Zn1 Zn1 2.8(4) . 2_656
O3 Zn1 N1A C37A 51.8(7) 2_545 .
O5 Zn1 N1A C37A -40.8(7) 2_656 .
O6 Zn1 N1A C37A 139.5(7) . .
O2 Zn1 N1A C37A -129.4(7) 1_666 .
Zn1 Zn1 N1A C37A 177.8(10) 2_656 .
O3 Zn1 N1A C38A -125.3(7) 2_545 .
O5 Zn1 N1A C38A 142.1(7) 2_656 .
O6 Zn1 N1A C38A -37.6(7) . .
O2 Zn1 N1A C38A 53.6(7) 1_666 .
Zn1 Zn1 N1A C38A 0.7(16) 2_656 .
O7A C39A N2A C40A 8(5) . .
O7A C39A N2A C41A -175(3) . .
O7B C39B N2B C40B -175(4) . .
O7B C39B N2B C41B 12(6) . .
O8A C42A N3A C43A 2(6) . .
O8A C42A N3A C44A -175(3) . .
O8B C42B N3B C43B -172(8) . .
O8B C42B N3B C44B 13(17) . .
O9 C45 N4 C47 179(3) . .
O9 C45 N4 C46 -9(3) . .
