#------------------------------------------------------------------------------
#$Date: 2016-09-07 18:11:19 +0300 (Wed, 07 Sep 2016) $
#$Revision: 186260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/66/4086632.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_4086632
loop_
_publ_author_name
'Wei, Yun'
'Wang, Shaowu'
'Zhu, Xiancui'
'Zhou, Shuangliu'
'Mu, Xiaolong'
'Huang, Zeming'
'Hong, Dongjing'
_publ_section_title
;
 Aluminum Complexes Bearing N-Protected 2-Amino- or 2-Imino-Functionalized
 Pyrrolyl Ligands: Synthesis, Structure, and Catalysis for Preparation of
 Pyrrolyl-End-Functionalized Polyesters
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              2621
_journal_paper_doi               10.1021/acs.organomet.6b00327
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C66 H82 Al2 N4'
_chemical_formula_weight         985.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9508(9)
_cell_length_b                   20.8936(17)
_cell_length_c                   13.9990(11)
_cell_measurement_reflns_used    8116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.31
_cell_volume                     3068.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26408
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9792
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7085
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1201P)²+1.9151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2355
_reflns_number_gt                4743
_reflns_number_total             7085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00327_si_002.cif
_cod_data_source_block           150307b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086630--4086636.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4086632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Al1 Al 0.61921(7) -0.01622(3) 0.54263(5) 0.0413(2) Uani 1 1 d .
C1 C 0.7693(3) -0.00549(16) 0.4953(2) 0.0639(8) Uani 1 1 d .
H1A H 0.7481 0.0247 0.4404 0.077 Uiso 1 1 calc R
H1B H 0.8363 0.0137 0.5486 0.077 Uiso 1 1 calc R
C2 C 0.6651(2) -0.05202(12) 0.75796(17) 0.0460(6) Uani 1 1 d .
C3 C 0.5880(3) -0.03457(13) 0.81949(19) 0.0534(6) Uani 1 1 d .
C4 C 0.6459(3) -0.02603(16) 0.9209(2) 0.0681(8) Uani 1 1 d .
H4 H 0.5959 -0.0143 0.9616 0.082 Uiso 1 1 calc R
C5 C 0.7745(4) -0.03430(19) 0.9627(2) 0.0785(10) Uani 1 1 d .
H5 H 0.8110 -0.0284 1.0308 0.094 Uiso 1 1 calc R
C6 C 0.8481(3) -0.05117(19) 0.9032(2) 0.0753(9) Uani 1 1 d .
H6 H 0.9353 -0.0565 0.9317 0.090 Uiso 1 1 calc R
C7 C 0.7969(3) -0.06067(15) 0.8011(2) 0.0576(7) Uani 1 1 d .
C8 C 0.4455(3) -0.02625(16) 0.7796(2) 0.0641(8) Uani 1 1 d .
H8 H 0.4228 -0.0294 0.7068 0.077 Uiso 1 1 calc R
C9 C 0.3982(4) 0.0388(2) 0.8054(3) 0.0861(11) Uani 1 1 d .
H9A H 0.3072 0.0410 0.7786 0.129 Uiso 1 1 calc R
H9B H 0.4367 0.0724 0.7773 0.129 Uiso 1 1 calc R
H9C H 0.4211 0.0437 0.8766 0.129 Uiso 1 1 calc R
C10 C 0.3748(4) -0.0797(2) 0.8170(3) 0.0879(11) Uani 1 1 d .
H10A H 0.4041 -0.1205 0.8012 0.132 Uiso 1 1 calc R
H10B H 0.2849 -0.0759 0.7853 0.132 Uiso 1 1 calc R
H10C H 0.3912 -0.0760 0.8879 0.132 Uiso 1 1 calc R
C11 C 0.8827(3) -0.0821(2) 0.7395(3) 0.0822(11) Uani 1 1 d .
H11 H 0.8322 -0.0805 0.6693 0.099 Uiso 1 1 calc R
C12 C 0.9959(5) -0.0389(4) 0.7510(4) 0.163(3) Uani 1 1 d .
H12A H 1.0558 -0.0456 0.8153 0.244 Uiso 1 1 calc R
H12B H 0.9683 0.0050 0.7451 0.244 Uiso 1 1 calc R
H12C H 1.0358 -0.0484 0.6999 0.244 Uiso 1 1 calc R
C13 C 0.9246(6) -0.1520(3) 0.7633(4) 0.156(3) Uani 1 1 d .
H13A H 0.9684 -0.1667 0.7172 0.233 Uiso 1 1 calc R
H13B H 0.8509 -0.1782 0.7577 0.233 Uiso 1 1 calc R
H13C H 0.9805 -0.1546 0.8300 0.233 Uiso 1 1 calc R
C14 C 0.5438(3) -0.12255(12) 0.62910(18) 0.0490(6) Uani 1 1 d .
H14A H 0.4792 -0.1270 0.6638 0.059 Uiso 1 1 calc R
H14B H 0.6040 -0.1575 0.6489 0.059 Uiso 1 1 calc R
C15 C 0.5166(2) 0.12347(11) 0.48183(18) 0.0418(5) Uani 1 1 d .
C16 C 0.5297(2) 0.07080(11) 0.54507(17) 0.0446(5) Uani 1 1 d .
C17 C 0.5801(3) 0.09794(13) 0.64362(19) 0.0529(6) Uani 1 1 d .
H17 H 0.5992 0.0752 0.7032 0.064 Uiso 1 1 calc R
C18 C 0.5947(3) 0.16170(14) 0.6349(2) 0.0590(7) Uani 1 1 d .
H18 H 0.6270 0.1901 0.6873 0.071 Uiso 1 1 calc R
C19 C 0.5457(3) 0.24222(12) 0.4953(2) 0.0598(7) Uani 1 1 d .
H19A H 0.5694 0.2413 0.4336 0.072 Uiso 1 1 calc R
H19B H 0.6073 0.2689 0.5422 0.072 Uiso 1 1 calc R
C20 C 0.8233(4) -0.0663(2) 0.4604(3) 0.0987(14) Uani 1 1 d .
H20A H 0.8475 -0.0963 0.5145 0.148 Uiso 1 1 calc R
H20B H 0.8967 -0.0553 0.4393 0.148 Uiso 1 1 calc R
H20C H 0.7596 -0.0851 0.4057 0.148 Uiso 1 1 calc R
C21 C 0.4158(3) 0.27242(13) 0.4752(2) 0.0571(7) Uani 1 1 d .
C22 C 0.3202(4) 0.24583(19) 0.5067(3) 0.0874(11) Uani 1 1 d .
H22 H 0.3340 0.2075 0.5419 0.105 Uiso 1 1 calc R
C23 C 0.2016(4) 0.2762(3) 0.4861(4) 0.1159(16) Uani 1 1 d .
H23 H 0.1358 0.2570 0.5054 0.139 Uiso 1 1 calc R
C24 C 0.1818(6) 0.3327(3) 0.4388(5) 0.125(2) Uani 1 1 d .
H24 H 0.1035 0.3532 0.4273 0.150 Uiso 1 1 calc R
C25 C 0.2766(6) 0.3602(2) 0.4073(4) 0.1106(17) Uani 1 1 d .
H25 H 0.2626 0.3992 0.3737 0.133 Uiso 1 1 calc R
C26 C 0.3935(4) 0.33010(16) 0.4253(3) 0.0808(10) Uani 1 1 d .
H26 H 0.4577 0.3489 0.4037 0.097 Uiso 1 1 calc R
C27 C 0.96005(14) 0.22270(9) 0.68302(11) 0.65(2) Uani 1 1 d DU
H27A H 0.9593 0.2621 0.7181 0.980 Uiso 1 1 calc R
H27B H 1.0465 0.2110 0.6882 0.980 Uiso 1 1 calc R
H27C H 0.9210 0.1896 0.7117 0.980 Uiso 1 1 calc R
C28 C 0.88914(14) 0.23089(9) 0.57797(11) 0.218(4) Uani 1 1 d RDU
C29 C 0.87227(16) 0.18124(11) 0.50932(10) 0.194(4) Uani 1 1 d RU
H29 H 0.8854 0.1391 0.5313 0.291 Uiso 1 1 d R
C30 C 0.83575(15) 0.19454(14) 0.40776(10) 0.223(5) Uani 1 1 d RU
H30 H 0.8244 0.1613 0.3618 0.335 Uiso 1 1 d R
C31 C 0.81612(17) 0.25753(17) 0.37486(12) 0.226(5) Uani 1 1 d RU
H31 H 0.7917 0.2664 0.3069 0.339 Uiso 1 1 d R
C32 C 0.8330(3) 0.30717(11) 0.44352(13) 0.192(4) Uani 1 1 d RU
H32 H 0.8199 0.3493 0.4215 0.287 Uiso 1 1 d R
C33 C 0.8695(3) 0.29386(9) 0.54508(13) 0.186(4) Uani 1 1 d RU
H33 H 0.8808 0.3271 0.5910 0.279 Uiso 1 1 d R
N1 N 0.60892(14) -0.06149(7) 0.65309(10) 0.0436(5) Uani 1 1 d R
N2 N 0.55360(12) 0.17755(7) 0.53514(10) 0.0497(5) Uani 1 1 d 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'
Al Al 0.0645 0.0514 '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
N1 Al1 C1 127.10(11) . .
N1 Al1 C16 107.08(9) . .
C1 Al1 C16 110.68(13) . .
N1 Al1 C16 89.27(9) . 3_656
C1 Al1 C16 117.18(13) . 3_656
C16 Al1 C16 101.35(9) . 3_656
N1 Al1 Al1 102.78(6) . 3_656
C1 Al1 Al1 129.73(10) . 3_656
C16 Al1 Al1 50.81(7) . 3_656
C16 Al1 Al1 50.55(7) 3_656 3_656
C20 C1 Al1 116.8(3) . .
C20 C1 H1A 108.1 . .
Al1 C1 H1A 108.1 . .
C20 C1 H1B 108.1 . .
Al1 C1 H1B 108.1 . .
H1A C1 H1B 107.3 . .
C7 C2 C3 119.3(2) . .
C7 C2 N1 120.5(2) . .
C3 C2 N1 120.2(2) . .
C4 C3 C2 118.5(3) . .
C4 C3 C8 118.9(3) . .
C2 C3 C8 122.6(2) . .
C5 C4 C3 122.1(3) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 119.2(3) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C5 C6 C7 122.0(3) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C6 C7 C2 118.9(3) . .
C6 C7 C11 119.6(3) . .
C2 C7 C11 121.5(3) . .
C3 C8 C10 111.1(3) . .
C3 C8 C9 113.4(3) . .
C10 C8 C9 109.1(3) . .
C3 C8 H8 107.7 . .
C10 C8 H8 107.7 . .
C9 C8 H8 107.7 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C7 112.9(4) . .
C12 C11 C13 111.2(4) . .
C7 C11 C13 110.6(3) . .
C12 C11 H11 107.3 . .
C7 C11 H11 107.3 . .
C13 C11 H11 107.3 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N1 C14 C15 106.93(19) . 3_656
N1 C14 H14A 110.3 . .
C15 C14 H14A 110.3 3_656 .
N1 C14 H14B 110.3 . .
C15 C14 H14B 110.3 3_656 .
H14A C14 H14B 108.6 . .
N2 C15 C16 110.5(2) . .
N2 C15 C14 123.7(2) . 3_656
C16 C15 C14 125.5(2) . 3_656
C15 C16 C17 103.8(2) . .
C15 C16 Al1 130.24(19) . .
C17 C16 Al1 107.91(17) . .
C15 C16 Al1 97.92(16) . 3_656
C17 C16 Al1 143.0(2) . 3_656
Al1 C16 Al1 78.65(9) . 3_656
C18 C17 C16 108.9(2) . .
C18 C17 H17 125.6 . .
C16 C17 H17 125.6 . .
C17 C18 N2 108.4(2) . .
C17 C18 H18 125.8 . .
N2 C18 H18 125.8 . .
N2 C19 C21 114.1(2) . .
N2 C19 H19A 108.7 . .
C21 C19 H19A 108.7 . .
N2 C19 H19B 108.7 . .
C21 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
C1 C20 H20A 109.5 . .
C1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C26 118.6(3) . .
C22 C21 C19 122.7(3) . .
C26 C21 C19 118.8(3) . .
C21 C22 C23 120.1(4) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 120.6(5) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 120.0(4) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C26 119.9(4) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C21 120.7(4) . .
C25 C26 H26 119.6 . .
C21 C26 H26 119.6 . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C33 120.0 . .
C29 C28 C27 122.3 . .
C33 C28 C27 115.5 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C28 120.0 . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
C2 N1 C14 113.31(17) . .
C2 N1 Al1 132.59(14) . .
C14 N1 Al1 113.63(13) . .
C15 N2 C18 108.53(18) . .
C15 N2 C19 126.14(19) . .
C18 N2 C19 125.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.8436(16) .
Al1 C1 1.953(3) .
Al1 C16 2.070(2) .
Al1 C16 2.078(3) 3_656
Al1 Al1 2.6288(14) 3_656
C1 C20 1.539(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C7 1.407(4) .
C2 C3 1.416(4) .
C2 N1 1.433(3) .
C3 C4 1.389(4) .
C3 C8 1.510(4) .
C4 C5 1.373(5) .
C4 H4 0.9300 .
C5 C6 1.361(5) .
C5 H5 0.9300 .
C6 C7 1.392(4) .
C6 H6 0.9300 .
C7 C11 1.514(5) .
C8 C10 1.533(5) .
C8 C9 1.534(5) .
C8 H8 0.9800 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.504(7) .
C11 C13 1.538(7) .
C11 H11 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N1 1.453(3) .
C14 C15 1.503(3) 3_656
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N2 1.351(3) .
C15 C16 1.394(3) .
C15 C14 1.503(3) 3_656
C16 C17 1.446(3) .
C16 Al1 2.078(3) 3_656
C17 C18 1.351(4) .
C17 H17 0.9300 .
C18 N2 1.379(3) .
C18 H18 0.9300 .
C19 N2 1.455(3) .
C19 C21 1.507(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.365(5) .
C21 C26 1.379(4) .
C22 C23 1.400(5) .
C22 H22 0.9300 .
C23 C24 1.341(8) .
C23 H23 0.9300 .
C24 C25 1.367(8) .
C24 H24 0.9300 .
C25 C26 1.383(6) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.4626 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.3900 .
C28 C33 1.3901 .
C29 C30 1.3900 .
C29 H29 0.9299 .
C30 C31 1.3904 .
C30 H30 0.9300 .
C31 C32 1.3898 .
C31 H31 0.9300 .
C32 C33 1.3900 .
C32 H32 0.9299 .
C33 H33 0.9299 .
