#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/61/7036166.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_7036166
loop_
_publ_author_name
'Sun, Yangyang'
'Cui, Yaqin'
'Xiong, Jiao'
'Dai, Zhongran'
'Tang, Ning'
'Wu, Jincai'
_publ_section_title
;
 Different mechanisms at different temperatures for the ring-opening
 polymerization of lactide catalyzed by binuclear magnesium and zinc
 alkoxides.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16383
_journal_page_last               16391
_journal_paper_doi               10.1039/c5dt01784j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '1.5(C6 H6), C58 H82 N4 O4 Zn2, C3.5 H4'
_chemical_formula_sum            'C70.5 H95 N4 O4 Zn2'
_chemical_formula_weight         1193.24
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-03
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_audit_update_record
;
2014-10-03 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.0531(7)
_cell_length_b                   21.5787(10)
_cell_length_c                   20.9114(6)
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7840
_cell_measurement_theta_min      3.5100
_cell_volume                     13109.9(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.8969
_diffrn_measurement_details
;
  1 omega  -44.00   19.60   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262   77.0000    0.0000 53

  2 omega    7.00   43.00   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -57.0000   30.0000 30

  3 omega  -55.00   47.00   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -19.0000   90.0000 85
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0039167000
_diffrn_orient_matrix_UB_12      0.0316903000
_diffrn_orient_matrix_UB_13      0.0072571000
_diffrn_orient_matrix_UB_21      -0.0240559000
_diffrn_orient_matrix_UB_22      0.0047903000
_diffrn_orient_matrix_UB_23      0.0030285000
_diffrn_orient_matrix_UB_31      0.0013511000
_diffrn_orient_matrix_UB_32      -0.0074143000
_diffrn_orient_matrix_UB_33      0.0329722000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36924
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_preparation       'toluene solvent'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.698
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         11495
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0819P)²+28.2112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.2034
_reflns_number_gt                7521
_reflns_number_total             11495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01784j2.cif
_cod_data_source_block           hdsb1021
_cod_depositor_comments
'Adding full bibliography for 7036166--7036168.cif.'
_cod_original_formula_sum        'C70.50 H95 N4 O4 Zn2'
_cod_database_code               7036166
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 C64-C66_$1 = C66-C64_$1
 1.38 with sigma of 0.02
3. Rigid bond restraints
 C67, C68, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72: within 1.7A with sigma
of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Fixed Sof: HF(0.5) HG(0.5) HH(0.5)
6.a Ternary CH refined with riding coordinates:
 C21(H21)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C52(H52A,H52B)
6.c Aromatic/amide H refined with riding coordinates:
 C67(H), C68(HA), C69(HB), C70(HC), C71(HD), C72(HE), C3(H3), C5(H5), C7(H7),
 C14(H14), C18(H18), C20(H20), C25(H25), C27(H27), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), C61(HI), C62(HJ), C63(HK), C64(HL), C65(HM), C66(HN)
6.d Fitted hexagon refined as free rotating group:
 C67(C68,C69,C70,C71,C72)
6.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C59(HF,
 HG,HH)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x+1/2, -y, -z+1/2'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x-1/2, y, z-1/2'
8 'x, -y-1/2, z-1/2'
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
C67 C 0.2441(2) 0.8051(5) 0.4871(6) 0.4900(5) Uani 1 1 d GU
H H 0.2226 0.7737 0.4935 0.588 Uiso 1 1 calc R
C68 C 0.2569(4) 0.8216(6) 0.4254(6) 0.4893(4) Uani 1 1 d GU
HA H 0.2440 0.8013 0.3905 0.587 Uiso 1 1 calc R
C69 C 0.2889(4) 0.8685(6) 0.4158(7) 0.4892(5) Uani 1 1 d GU
HB H 0.2975 0.8796 0.3745 0.587 Uiso 1 1 calc R
C70 C 0.3082(3) 0.8989(5) 0.4680(9) 0.4895(5) Uani 1 1 d GU
HC H 0.3296 0.9303 0.4616 0.587 Uiso 1 1 calc R
C71 C 0.2953(4) 0.8824(5) 0.5297(8) 0.4897(5) Uani 1 1 d GU
HD H 0.3082 0.9027 0.5646 0.588 Uiso 1 1 calc R
C72 C 0.2633(4) 0.8355(6) 0.5393(6) 0.4901(5) Uani 1 1 d GU
HE H 0.2547 0.8244 0.5806 0.588 Uiso 1 1 calc R
Zn2 Zn 0.510628(13) 0.696708(19) 0.730203(18) 0.02752(10) Uani 1 1 d .
Zn1 Zn 0.440868(13) 0.791229(19) 0.763587(18) 0.02873(10) Uani 1 1 d .
N1 N 0.39315(10) 0.84087(14) 0.81378(13) 0.0342(8) Uani 1 1 d .
N2 N 0.42904(9) 0.72926(13) 0.85188(12) 0.0292(7) Uani 1 1 d .
N3 N 0.48435(9) 0.65692(14) 0.83377(12) 0.0271(7) Uani 1 1 d .
N4 N 0.52692(9) 0.60527(14) 0.72661(12) 0.0291(7) Uani 1 1 d .
O1 O 0.43720(8) 0.85419(11) 0.69485(10) 0.0345(6) Uani 1 1 d .
O2 O 0.55559(7) 0.71468(11) 0.66210(11) 0.0316(6) Uani 1 1 d .
O3 O 0.44196(7) 0.71070(10) 0.71184(10) 0.0255(6) Uani 1 1 d .
O4 O 0.50800(8) 0.77802(12) 0.77290(11) 0.0322(6) Uani 1 1 d .
C1 C 0.41410(11) 0.90516(17) 0.68968(15) 0.0295(9) Uani 1 1 d .
C2 C 0.41721(12) 0.94341(17) 0.63336(15) 0.0310(9) Uani 1 1 d .
C3 C 0.39308(12) 0.99757(18) 0.63075(16) 0.0335(9) Uani 1 1 d .
H3 H 0.3960 1.0214 0.5939 0.040 Uiso 1 1 calc R
C4 C 0.36380(11) 1.02054(17) 0.67964(17) 0.0329(9) Uani 1 1 d .
C5 C 0.35903(11) 0.98277(17) 0.73231(15) 0.0300(9) Uani 1 1 d .
H5 H 0.3389 0.9945 0.7647 0.036 Uiso 1 1 calc R
C6 C 0.38363(11) 0.92728(17) 0.73846(15) 0.0298(9) Uani 1 1 d .
C7 C 0.37507(12) 0.89228(17) 0.79677(16) 0.0314(9) Uani 1 1 d .
H7 H 0.3539 0.9094 0.8251 0.038 Uiso 1 1 calc R
C8 C 0.37880(14) 0.81561(18) 0.87631(16) 0.0392(10) Uani 1 1 d .
H8A H 0.3473 0.8276 0.8854 0.047 Uiso 1 1 calc R
H8B H 0.3984 0.8319 0.9099 0.047 Uiso 1 1 calc R
C9 C 0.38259(12) 0.74581(18) 0.87389(16) 0.0349(9) Uani 1 1 d .
H9A H 0.3771 0.7285 0.9160 0.042 Uiso 1 1 calc R
H9B H 0.3597 0.7291 0.8448 0.042 Uiso 1 1 calc R
C10 C 0.46544(12) 0.74288(18) 0.90033(15) 0.0350(9) Uani 1 1 d .
H10A H 0.4532 0.7397 0.9434 0.042 Uiso 1 1 calc R
H10B H 0.4780 0.7841 0.8942 0.042 Uiso 1 1 calc R
C11 C 0.50208(12) 0.69348(18) 0.88839(17) 0.0356(10) Uani 1 1 d .
H11A H 0.5314 0.7124 0.8779 0.043 Uiso 1 1 calc R
H11B H 0.5060 0.6675 0.9258 0.043 Uiso 1 1 calc R
C12 C 0.50037(11) 0.59264(17) 0.83546(16) 0.0318(9) Uani 1 1 d .
H12A H 0.4799 0.5686 0.8625 0.038 Uiso 1 1 calc R
H12B H 0.5308 0.5914 0.8544 0.038 Uiso 1 1 calc R
C13 C 0.50224(11) 0.56333(17) 0.76988(15) 0.0308(9) Uani 1 1 d .
H13A H 0.5180 0.5238 0.7721 0.037 Uiso 1 1 calc R
H13B H 0.4713 0.5562 0.7541 0.037 Uiso 1 1 calc R
C14 C 0.55896(11) 0.58245(18) 0.69148(15) 0.0303(9) Uani 1 1 d .
H14 H 0.5640 0.5401 0.6956 0.036 Uiso 1 1 calc R
C15 C 0.58809(11) 0.61420(17) 0.64652(15) 0.0293(9) Uani 1 1 d .
C16 C 0.58495(11) 0.67835(17) 0.63312(15) 0.0274(8) Uani 1 1 d .
C17 C 0.61583(11) 0.70293(17) 0.58591(15) 0.0269(8) Uani 1 1 d .
C18 C 0.64904(11) 0.66425(17) 0.56023(15) 0.0306(9) Uani 1 1 d .
H18 H 0.6696 0.6811 0.5309 0.037 Uiso 1 1 calc R
C19 C 0.65383(11) 0.60124(17) 0.57552(15) 0.0296(9) Uani 1 1 d .
C20 C 0.62220(11) 0.57712(17) 0.61704(15) 0.0288(9) Uani 1 1 d .
H20 H 0.6231 0.5350 0.6262 0.035 Uiso 1 1 calc R
C21 C 0.43363(11) 0.66292(16) 0.84008(15) 0.0262(8) Uani 1 1 d .
H21 H 0.4238 0.6405 0.8785 0.031 Uiso 1 1 calc R
C22 C 0.40806(10) 0.63676(16) 0.78305(14) 0.0252(8) Uani 1 1 d .
C23 C 0.41588(11) 0.66044(16) 0.72100(15) 0.0255(8) Uani 1 1 d .
C24 C 0.39665(11) 0.62711(17) 0.66881(15) 0.0280(8) Uani 1 1 d .
C25 C 0.37172(11) 0.57338(16) 0.68149(15) 0.0275(8) Uani 1 1 d .
H25 H 0.3598 0.5515 0.6469 0.033 Uiso 1 1 calc R
C26 C 0.36350(11) 0.55049(17) 0.74247(16) 0.0297(9) Uani 1 1 d .
C27 C 0.38245(11) 0.58382(16) 0.79284(16) 0.0275(8) Uani 1 1 d .
H27 H 0.3777 0.5700 0.8344 0.033 Uiso 1 1 calc R
C28 C 0.44783(14) 0.92255(18) 0.57706(17) 0.0395(10) Uani 1 1 d .
C29 C 0.43372(17) 0.8574(2) 0.55402(18) 0.0568(13) Uani 1 1 d .
H29A H 0.4367 0.8285 0.5886 0.085 Uiso 1 1 calc R
H29B H 0.4533 0.8450 0.5194 0.085 Uiso 1 1 calc R
H29C H 0.4023 0.8583 0.5397 0.085 Uiso 1 1 calc R
C30 C 0.49842(13) 0.9205(2) 0.59893(19) 0.0461(11) Uani 1 1 d .
H30A H 0.5074 0.9607 0.6144 0.069 Uiso 1 1 calc R
H30B H 0.5176 0.9091 0.5635 0.069 Uiso 1 1 calc R
H30C H 0.5018 0.8906 0.6325 0.069 Uiso 1 1 calc R
C31 C 0.44368(16) 0.9667(2) 0.51994(18) 0.0516(12) Uani 1 1 d .
H31A H 0.4122 0.9683 0.5061 0.077 Uiso 1 1 calc R
H31B H 0.4627 0.9520 0.4856 0.077 Uiso 1 1 calc R
H31C H 0.4536 1.0074 0.5324 0.077 Uiso 1 1 calc R
C32 C 0.33768(12) 1.08156(19) 0.66995(16) 0.0360(10) Uani 1 1 d .
C33 C 0.37126(13) 1.13462(19) 0.6576(2) 0.0471(11) Uani 1 1 d .
H33A H 0.3882 1.1266 0.6191 0.071 Uiso 1 1 calc R
H33B H 0.3922 1.1380 0.6929 0.071 Uiso 1 1 calc R
H33C H 0.3545 1.1727 0.6531 0.071 Uiso 1 1 calc R
C34 C 0.30531(14) 1.0758(2) 0.61265(19) 0.0509(12) Uani 1 1 d .
H34A H 0.3230 1.0674 0.5748 0.076 Uiso 1 1 calc R
H34B H 0.2886 1.1138 0.6073 0.076 Uiso 1 1 calc R
H34C H 0.2841 1.0424 0.6199 0.076 Uiso 1 1 calc R
C35 C 0.30852(14) 1.0982(2) 0.72894(19) 0.0488(12) Uani 1 1 d .
H35A H 0.2909 1.1348 0.7202 0.073 Uiso 1 1 calc R
H35B H 0.3284 1.1056 0.7648 0.073 Uiso 1 1 calc R
H35C H 0.2881 1.0645 0.7386 0.073 Uiso 1 1 calc R
C36 C 0.61091(12) 0.77005(17) 0.56267(16) 0.0331(9) Uani 1 1 d .
C37 C 0.56286(14) 0.77916(19) 0.53411(19) 0.0457(11) Uani 1 1 d .
H37A H 0.5401 0.7747 0.5671 0.069 Uiso 1 1 calc R
H37B H 0.5576 0.7486 0.5015 0.069 Uiso 1 1 calc R
H37C H 0.5607 0.8198 0.5158 0.069 Uiso 1 1 calc R
C38 C 0.61797(13) 0.81588(19) 0.61738(18) 0.0413(10) Uani 1 1 d .
H38A H 0.5946 0.8097 0.6491 0.062 Uiso 1 1 calc R
H38B H 0.6161 0.8574 0.6012 0.062 Uiso 1 1 calc R
H38C H 0.6477 0.8093 0.6362 0.062 Uiso 1 1 calc R
C39 C 0.64649(16) 0.7864(2) 0.5104(2) 0.0547(13) Uani 1 1 d .
H39A H 0.6424 0.8288 0.4975 0.082 Uiso 1 1 calc R
H39B H 0.6422 0.7597 0.4742 0.082 Uiso 1 1 calc R
H39C H 0.6770 0.7809 0.5271 0.082 Uiso 1 1 calc R
C40 C 0.69232(12) 0.56271(18) 0.54409(17) 0.0365(10) Uani 1 1 d .
C41 C 0.69439(14) 0.49722(19) 0.57079(19) 0.0490(12) Uani 1 1 d .
H41A H 0.6662 0.4760 0.5613 0.073 Uiso 1 1 calc R
H41B H 0.6986 0.4989 0.6163 0.073 Uiso 1 1 calc R
H41C H 0.7197 0.4754 0.5517 0.073 Uiso 1 1 calc R
C42 C 0.68456(14) 0.5592(2) 0.47237(18) 0.0472(11) Uani 1 1 d .
H42A H 0.6569 0.5363 0.4639 0.071 Uiso 1 1 calc R
H42B H 0.7102 0.5386 0.4526 0.071 Uiso 1 1 calc R
H42C H 0.6817 0.6003 0.4553 0.071 Uiso 1 1 calc R
C43 C 0.73894(13) 0.5947(2) 0.5575(2) 0.0513(12) Uani 1 1 d .
H43A H 0.7635 0.5699 0.5404 0.077 Uiso 1 1 calc R
H43B H 0.7430 0.5992 0.6029 0.077 Uiso 1 1 calc R
H43C H 0.7393 0.6348 0.5378 0.077 Uiso 1 1 calc R
C44 C 0.40368(13) 0.64963(19) 0.59940(16) 0.0400(10) Uani 1 1 d .
C45 C 0.45484(14) 0.6556(2) 0.58262(18) 0.0501(12) Uani 1 1 d .
H45A H 0.4678 0.6901 0.6053 0.075 Uiso 1 1 calc R
H45B H 0.4581 0.6622 0.5374 0.075 Uiso 1 1 calc R
H45C H 0.4706 0.6183 0.5946 0.075 Uiso 1 1 calc R
C46 C 0.37927(15) 0.7114(2) 0.5903(2) 0.0535(12) Uani 1 1 d .
H46A H 0.3470 0.7064 0.5987 0.080 Uiso 1 1 calc R
H46B H 0.3835 0.7254 0.5471 0.080 Uiso 1 1 calc R
H46C H 0.3919 0.7414 0.6193 0.080 Uiso 1 1 calc R
C47 C 0.38233(17) 0.6030(2) 0.55110(18) 0.0637(14) Uani 1 1 d .
H47A H 0.3970 0.5634 0.5558 0.095 Uiso 1 1 calc R
H47B H 0.3868 0.6180 0.5083 0.095 Uiso 1 1 calc R
H47C H 0.3500 0.5989 0.5594 0.095 Uiso 1 1 calc R
C48 C 0.33929(12) 0.48907(18) 0.75414(16) 0.0360(10) Uani 1 1 d .
C49 C 0.31782(19) 0.4616(3) 0.6957(2) 0.0807(17) Uani 1 1 d .
H49A H 0.3030 0.4232 0.7066 0.121 Uiso 1 1 calc R
H49B H 0.3412 0.4539 0.6642 0.121 Uiso 1 1 calc R
H49C H 0.2955 0.4899 0.6786 0.121 Uiso 1 1 calc R
C50 C 0.3035(2) 0.4944(3) 0.8047(3) 0.146(2) Uani 1 1 d .
H50A H 0.3178 0.5051 0.8446 0.220 Uiso 1 1 calc R
H50B H 0.2878 0.4555 0.8091 0.220 Uiso 1 1 calc R
H50C H 0.2818 0.5260 0.7931 0.220 Uiso 1 1 calc R
C51 C 0.3748(2) 0.4423(3) 0.7780(4) 0.124(3) Uani 1 1 d .
H51A H 0.3862 0.4552 0.8190 0.185 Uiso 1 1 calc R
H51B H 0.3998 0.4400 0.7482 0.185 Uiso 1 1 calc R
H51C H 0.3606 0.4023 0.7819 0.185 Uiso 1 1 calc R
C52 C 0.54050(12) 0.82580(18) 0.77109(16) 0.0335(9) Uani 1 1 d .
H52A H 0.5352 0.8514 0.7337 0.040 Uiso 1 1 calc R
H52B H 0.5711 0.8083 0.7677 0.040 Uiso 1 1 calc R
C53 C 0.53739(12) 0.86538(18) 0.83088(17) 0.0362(10) Uani 1 1 d .
C54 C 0.56461(13) 0.8523(2) 0.88425(19) 0.0448(11) Uani 1 1 d .
H54 H 0.5867 0.8212 0.8820 0.054 Uiso 1 1 calc R
C55 C 0.55889(15) 0.8854(2) 0.94097(19) 0.0514(12) Uani 1 1 d .
H55 H 0.5774 0.8769 0.9761 0.062 Uiso 1 1 calc R
C56 C 0.52614(18) 0.9302(2) 0.9447(2) 0.0662(15) Uani 1 1 d .
H56 H 0.5223 0.9520 0.9827 0.079 Uiso 1 1 calc R
C57 C 0.49841(18) 0.9440(2) 0.8930(2) 0.0657(15) Uani 1 1 d .
H57 H 0.4759 0.9745 0.8961 0.079 Uiso 1 1 calc R
C58 C 0.50470(15) 0.91150(19) 0.83656(19) 0.0472(11) Uani 1 1 d .
H58 H 0.4864 0.9210 0.8015 0.057 Uiso 1 1 calc R
C59 C 0.7500 0.7500 0.6764(4) 0.096(3) Uani 1 2 d S
HF H 0.7207 0.7356 0.6611 0.144 Uiso 0.50 1 calc PR
HG H 0.7739 0.7231 0.6611 0.144 Uiso 0.50 1 calc PR
HH H 0.7554 0.7913 0.6611 0.144 Uiso 0.50 1 calc PR
C60 C 0.7500 0.7500 0.7488(3) 0.0590(19) Uani 1 2 d S
C61 C 0.71398(17) 0.7766(2) 0.7818(3) 0.0643(15) Uani 1 1 d .
HI H 0.6895 0.7945 0.7599 0.077 Uiso 1 1 calc R
C62 C 0.7146(2) 0.7763(3) 0.8476(3) 0.0833(18) Uani 1 1 d .
HJ H 0.6904 0.7944 0.8699 0.100 Uiso 1 1 calc R
C63 C 0.7500 0.7500 0.8810(4) 0.087(3) Uani 1 2 d S
HK H 0.7500 0.7500 0.9255 0.105 Uiso 1 2 calc SR
C64 C 0.2582(2) 0.8184(5) 0.7248(5) 0.211(5) Uani 1 1 d D
HL H 0.2635 0.8609 0.7241 0.253 Uiso 1 1 calc R
C65 C 0.2942(2) 0.7707(5) 0.7250(4) 0.143(4) Uani 1 1 d .
HM H 0.3247 0.7837 0.7245 0.172 Uiso 1 1 calc R
C66 C 0.2858(2) 0.7095(4) 0.7259(4) 0.144(3) Uani 1 1 d D
HN H 0.3112 0.6832 0.7273 0.172 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 0.2839 1.4301 '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
C68 C67 C72 120.0 . .
C69 C68 C67 120.0 . .
C68 C69 C70 120.0 . .
C71 C70 C69 120.0 . .
C70 C71 C72 120.0 . .
C71 C72 C67 120.0 . .
N4 Zn2 N3 76.41(10) . .
N4 Zn2 O3 111.24(10) . .
O2 Zn2 N3 156.01(9) . .
O2 Zn2 N4 90.57(10) . .
O2 Zn2 O3 118.67(9) . .
O3 Zn2 N3 85.07(9) . .
O4 Zn2 N3 84.23(10) . .
O4 Zn2 N4 153.03(10) . .
O4 Zn2 O2 100.25(10) . .
O4 Zn2 O3 85.19(9) . .
N1 Zn1 N2 77.96(11) . .
N1 Zn1 O3 136.66(10) . .
O1 Zn1 N1 88.66(11) . .
O1 Zn1 N2 166.16(10) . .
O1 Zn1 O3 101.51(9) . .
O3 Zn1 N2 86.17(9) . .
O4 Zn1 N1 133.90(11) . .
O4 Zn1 N2 89.12(10) . .
O4 Zn1 O1 102.89(10) . .
O4 Zn1 O3 85.10(9) . .
C7 N1 Zn1 126.3(2) . .
C7 N1 C8 116.8(3) . .
C8 N1 Zn1 116.9(2) . .
C9 N2 Zn1 104.3(2) . .
C9 N2 C10 112.9(3) . .
C10 N2 Zn1 108.9(2) . .
C21 N2 Zn1 114.84(19) . .
C21 N2 C9 112.0(3) . .
C21 N2 C10 104.1(3) . .
C11 N3 Zn2 112.7(2) . .
C11 N3 C21 103.3(2) . .
C12 N3 Zn2 104.72(19) . .
C12 N3 C11 112.1(3) . .
C12 N3 C21 113.3(3) . .
C21 N3 Zn2 110.92(18) . .
C13 N4 Zn2 117.6(2) . .
C14 N4 Zn2 124.3(2) . .
C14 N4 C13 118.1(3) . .
C1 O1 Zn1 132.2(2) . .
C16 O2 Zn2 130.5(2) . .
Zn1 O3 Zn2 92.35(9) . .
C23 O3 Zn2 113.86(19) . .
C23 O3 Zn1 127.17(19) . .
Zn2 O4 Zn1 96.99(10) . .
C52 O4 Zn2 128.2(2) . .
C52 O4 Zn1 123.8(2) . .
O1 C1 C2 121.5(3) . .
O1 C1 C6 123.0(3) . .
C6 C1 C2 115.5(3) . .
C1 C2 C28 119.5(3) . .
C3 C2 C1 119.4(3) . .
C3 C2 C28 121.1(3) . .
C2 C3 C4 125.3(3) . .
C3 C4 C32 120.1(3) . .
C5 C4 C3 115.5(3) . .
C5 C4 C32 124.3(3) . .
C4 C5 C6 121.9(3) . .
C1 C6 C7 121.9(3) . .
C5 C6 C1 122.3(3) . .
C5 C6 C7 115.7(3) . .
N1 C7 C6 127.8(3) . .
N1 C8 C9 108.5(3) . .
N2 C9 C8 108.6(3) . .
N2 C10 C11 104.2(3) . .
N3 C11 C10 104.8(3) . .
N3 C12 C13 112.7(3) . .
N4 C13 C12 108.6(3) . .
N4 C14 C15 128.1(3) . .
C16 C15 C14 123.9(3) . .
C20 C15 C14 115.3(3) . .
C20 C15 C16 120.8(3) . .
O2 C16 C15 122.5(3) . .
O2 C16 C17 120.3(3) . .
C15 C16 C17 117.2(3) . .
C16 C17 C36 120.5(3) . .
C18 C17 C16 118.7(3) . .
C18 C17 C36 120.8(3) . .
C17 C18 C19 124.4(3) . .
C18 C19 C40 119.8(3) . .
C20 C19 C18 116.5(3) . .
C20 C19 C40 123.6(3) . .
C19 C20 C15 122.1(3) . .
N2 C21 N3 101.0(3) . .
N2 C21 C22 117.0(3) . .
N3 C21 C22 112.6(3) . .
C23 C22 C21 120.6(3) . .
C27 C22 C21 117.2(3) . .
C27 C22 C23 121.5(3) . .
O3 C23 C22 121.1(3) . .
O3 C23 C24 121.6(3) . .
C22 C23 C24 117.3(3) . .
C23 C24 C44 120.7(3) . .
C25 C24 C23 118.7(3) . .
C25 C24 C44 120.6(3) . .
C26 C25 C24 124.1(3) . .
C25 C26 C27 116.4(3) . .
C25 C26 C48 122.5(3) . .
C27 C26 C48 120.9(3) . .
C22 C27 C26 122.0(3) . .
C29 C28 C2 110.6(3) . .
C30 C28 C2 109.4(3) . .
C30 C28 C29 108.7(3) . .
C31 C28 C2 111.6(3) . .
C31 C28 C29 107.6(3) . .
C31 C28 C30 108.9(3) . .
C4 C32 C35 111.5(3) . .
C33 C32 C4 110.5(3) . .
C33 C32 C34 108.8(3) . .
C33 C32 C35 108.2(3) . .
C34 C32 C4 109.7(3) . .
C34 C32 C35 108.0(3) . .
C17 C36 C39 112.2(3) . .
C37 C36 C17 109.2(3) . .
C37 C36 C39 107.7(3) . .
C38 C36 C17 111.2(3) . .
C38 C36 C37 109.4(3) . .
C38 C36 C39 107.0(3) . .
C19 C40 C43 108.5(3) . .
C41 C40 C19 111.9(3) . .
C41 C40 C43 108.3(3) . .
C42 C40 C19 109.9(3) . .
C42 C40 C41 108.8(3) . .
C42 C40 C43 109.4(3) . .
C24 C44 C47 110.8(3) . .
C45 C44 C24 111.7(3) . .
C45 C44 C47 107.0(3) . .
C46 C44 C24 109.4(3) . .
C46 C44 C45 110.4(3) . .
C46 C44 C47 107.4(3) . .
C26 C48 C51 108.5(3) . .
C49 C48 C26 114.1(3) . .
C49 C48 C51 106.7(4) . .
C50 C48 C26 111.7(4) . .
C50 C48 C49 108.7(4) . .
C50 C48 C51 106.9(5) . .
O4 C52 C53 110.6(3) . .
C54 C53 C52 120.7(3) . .
C58 C53 C52 121.2(3) . .
C58 C53 C54 117.8(3) . .
C55 C54 C53 120.5(4) . .
C56 C55 C54 119.8(4) . .
C55 C56 C57 121.1(4) . .
C56 C57 C58 118.8(4) . .
C53 C58 C57 121.9(4) . .
C61 C60 C59 120.1(3) 2_665 .
C61 C60 C59 120.1(3) . .
C61 C60 C61 119.8(7) 2_665 .
C62 C61 C60 119.3(5) . .
C63 C62 C61 121.5(6) . .
C62 C63 C62 118.6(8) 2_665 .
C66 C64 C65 110.3(9) 2_565 .
C66 C65 C64 124.0(7) . .
C65 C66 C64 125.6(8) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C67 C68 1.3900 .
C67 C72 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C70 C71 1.3900 .
C71 C72 1.3900 .
Zn2 N3 2.452(3) .
Zn2 N4 2.030(3) .
Zn2 O2 1.971(2) .
Zn2 O3 2.054(2) .
Zn2 O4 1.970(2) .
Zn1 N1 2.042(3) .
Zn1 N2 2.305(3) .
Zn1 O1 1.981(2) .
Zn1 O3 2.047(2) .
Zn1 O4 1.981(2) .
N1 C7 1.278(5) .
N1 C8 1.477(4) .
N2 C9 1.470(4) .
N2 C10 1.494(4) .
N2 C21 1.459(4) .
N3 C11 1.481(4) .
N3 C12 1.464(5) .
N3 C21 1.485(4) .
N4 C13 1.467(4) .
N4 C14 1.284(4) .
O1 C1 1.293(4) .
O2 C16 1.307(4) .
O3 C23 1.337(4) .
O4 C52 1.399(4) .
C1 C2 1.441(5) .
C1 C6 1.433(5) .
C2 C3 1.364(5) .
C2 C28 1.543(5) .
C3 C4 1.419(5) .
C4 C5 1.377(5) .
C4 C32 1.533(5) .
C5 C6 1.400(5) .
C6 C7 1.456(5) .
C8 C9 1.511(5) .
C10 C11 1.527(5) .
C12 C13 1.511(5) .
C14 C15 1.439(5) .
C15 C16 1.415(5) .
C15 C20 1.415(5) .
C16 C17 1.436(5) .
C17 C18 1.384(5) .
C17 C36 1.534(5) .
C18 C19 1.404(5) .
C19 C20 1.367(5) .
C19 C40 1.541(5) .
C21 C22 1.514(4) .
C22 C23 1.413(4) .
C22 C27 1.379(5) .
C23 C24 1.421(5) .
C24 C25 1.393(5) .
C24 C44 1.544(5) .
C25 C26 1.388(5) .
C26 C27 1.389(5) .
C26 C48 1.520(5) .
C28 C29 1.541(6) .
C28 C30 1.540(5) .
C28 C31 1.532(5) .
C32 C33 1.526(5) .
C32 C34 1.528(5) .
C32 C35 1.539(5) .
C36 C37 1.531(5) .
C36 C38 1.526(5) .
C36 C39 1.545(5) .
C40 C41 1.521(6) .
C40 C42 1.519(5) .
C40 C43 1.546(5) .
C44 C45 1.533(5) .
C44 C46 1.522(6) .
C44 C47 1.555(6) .
C48 C49 1.495(6) .
C48 C50 1.488(6) .
C48 C51 1.526(7) .
C52 C53 1.517(5) .
C53 C54 1.397(5) .
C53 C58 1.381(6) .
C54 C55 1.395(6) .
C55 C56 1.359(7) .
C56 C57 1.380(6) .
C57 C58 1.385(6) .
C59 C60 1.515(10) .
C60 C61 1.379(6) 2_665
C60 C61 1.379(6) .
C61 C62 1.376(8) .
C62 C63 1.366(7) .
C63 C62 1.366(7) 2_665
C64 C65 1.468(12) .
C64 C66 1.412(9) 2_565
C65 C66 1.344(12) .
C66 C64 1.412(9) 2_565
