#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:11:49 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/69/7046966.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_7046966
loop_
_publ_author_name
'Daneshmand, Pargol'
'Pinon, Leena'
'Schaper, Frank'
_publ_section_title
;
 Dinuclear iminophenoxide copper complexes in rac-lactide polymerisation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10147
_journal_page_last               10161
_journal_paper_doi               10.1039/c8dt02140f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C52 H44 Cu2 N4 O4'
_chemical_formula_sum            'C52 H44 Cu2 N4 O4'
_chemical_formula_weight         915.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9716(3)
_cell_length_b                   17.7646(5)
_cell_length_c                   11.7580(3)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      4.98
_cell_volume                     2080.79(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.092
_diffrn_reflns_theta_min         4.979
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1142 before and 0.0377 after correction. The Ratio of minimum to maximum transmission is 0.8287. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0501P)²+1.5243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3959
_reflns_number_total             4065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02140f2.cif
_cod_data_source_block           comp_6b
_cod_depositor_comments
'Adding full bibliography for 7046963--7046983.cif.'
_cod_database_code               7046966
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.849
_shelx_estimated_absorpt_t_min   0.774
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Cu1 Cu 0.41678(2) 0.52676(2) 0.60204(2) 0.01658(9) Uani 1 1 d .
O1 O 0.23029(11) 0.53202(6) 0.63870(10) 0.0211(2) Uani 1 1 d .
O2 O 0.60742(11) 0.51313(6) 0.57924(9) 0.0174(2) Uani 1 1 d .
N1 N 0.42207(12) 0.63924(7) 0.58984(11) 0.0169(3) Uani 1 1 d .
N2 N 0.43721(13) 0.42629(7) 0.67931(11) 0.0184(3) Uani 1 1 d .
C1 C 0.32002(15) 0.67849(9) 0.55531(12) 0.0172(3) Uani 1 1 d .
H1 H 0.3342 0.7288 0.5378 0.021 Uiso 1 1 calc R
C2 C 0.18426(15) 0.64965(9) 0.54180(12) 0.0176(3) Uani 1 1 d .
C3 C 0.08647(16) 0.69548(9) 0.48647(13) 0.0195(3) Uani 1 1 d .
H3 H 0.1127 0.7403 0.4532 0.023 Uiso 1 1 calc R
C4 C -0.04727(16) 0.67546(9) 0.48040(13) 0.0208(3) Uani 1 1 d .
H4 H -0.1101 0.7054 0.4409 0.025 Uiso 1 1 calc R
C5 C -0.08734(15) 0.60934(9) 0.53454(13) 0.0206(3) Uani 1 1 d .
H5 H -0.1775 0.5958 0.5322 0.025 Uiso 1 1 calc R
C6 C 0.00621(16) 0.56429(9) 0.59116(13) 0.0208(3) Uani 1 1 d .
H6 H -0.0230 0.5221 0.6298 0.025 Uiso 1 1 calc R
C7 C 0.14557(16) 0.58026(9) 0.59241(13) 0.0182(3) Uani 1 1 d .
C8 C 0.55263(15) 0.67445(9) 0.62272(13) 0.0180(3) Uani 1 1 d .
H8 H 0.6190 0.6520 0.5739 0.022 Uiso 1 1 calc R
C9 C 0.56145(15) 0.75929(9) 0.60650(13) 0.0187(3) Uani 1 1 d .
C10 C 0.62429(16) 0.78849(10) 0.51265(14) 0.0240(3) Uani 1 1 d .
H10 H 0.6575 0.7559 0.4587 0.029 Uiso 1 1 calc R
C11 C 0.63800(18) 0.86600(11) 0.49872(16) 0.0302(4) Uani 1 1 d .
H11 H 0.6810 0.8848 0.4361 0.036 Uiso 1 1 calc R
C12 C 0.58786(18) 0.91503(10) 0.57780(17) 0.0303(4) Uani 1 1 d .
H12 H 0.5975 0.9667 0.5687 0.036 Uiso 1 1 calc R
C13 C 0.52321(18) 0.88667(10) 0.67065(16) 0.0282(4) Uani 1 1 d .
H13 H 0.4884 0.9195 0.7235 0.034 Uiso 1 1 calc R
C14 C 0.51039(16) 0.80945(9) 0.68499(14) 0.0223(3) Uani 1 1 d .
H14 H 0.4672 0.7909 0.7477 0.027 Uiso 1 1 calc R
C15 C 0.59135(16) 0.65007(9) 0.74449(13) 0.0195(3) Uani 1 1 d .
C16 C 0.72676(17) 0.65026(9) 0.77969(15) 0.0230(3) Uani 1 1 d .
H16 H 0.7904 0.6670 0.7300 0.028 Uiso 1 1 calc R
C17 C 0.76802(19) 0.62582(10) 0.88788(16) 0.0287(4) Uani 1 1 d .
H17 H 0.8587 0.6263 0.9101 0.034 Uiso 1 1 calc R
C18 C 0.6742(2) 0.60074(10) 0.96282(15) 0.0309(4) Uani 1 1 d .
H18 H 0.7018 0.5835 1.0348 0.037 Uiso 1 1 calc R
C19 C 0.5390(2) 0.60158(10) 0.92976(15) 0.0298(4) Uani 1 1 d .
H19 H 0.4756 0.5855 0.9801 0.036 Uiso 1 1 calc R
C20 C 0.49781(17) 0.62637(9) 0.82135(14) 0.0234(3) Uani 1 1 d .
H20 H 0.4069 0.6271 0.8001 0.028 Uiso 1 1 calc R
C21 C 0.66575(16) 0.46412(9) 0.66056(13) 0.0192(3) Uani 1 1 d .
H21A H 0.6977 0.4927 0.7266 0.023 Uiso 1 1 calc R
H21B H 0.7423 0.4392 0.6290 0.023 Uiso 1 1 calc R
C22 C 0.56582(16) 0.40561(9) 0.69668(13) 0.0189(3) Uani 1 1 d .
C23 C 0.59974(17) 0.33592(10) 0.74442(14) 0.0236(3) Uani 1 1 d .
H23 H 0.6892 0.3219 0.7556 0.028 Uiso 1 1 calc R
C24 C 0.49791(18) 0.28798(10) 0.77482(14) 0.0267(4) Uani 1 1 d .
H24 H 0.5182 0.2410 0.8061 0.032 Uiso 1 1 calc R
C25 C 0.36489(18) 0.31058(10) 0.75826(14) 0.0247(3) Uani 1 1 d .
H25 H 0.2953 0.2794 0.7791 0.030 Uiso 1 1 calc R
C26 C 0.33814(16) 0.38013(9) 0.71038(13) 0.0210(3) Uani 1 1 d .
H26 H 0.2494 0.3956 0.6993 0.025 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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_3
O1 Cu1 O2 173.42(5) .
O1 Cu1 O2 99.38(5) 3_666
O1 Cu1 N1 89.79(5) .
O1 Cu1 N2 91.23(5) .
O2 Cu1 O2 83.96(4) 3_666
O2 Cu1 N1 94.89(5) .
O2 Cu1 N2 82.63(5) .
N1 Cu1 O2 104.38(5) 3_666
N1 Cu1 N2 156.30(5) .
N2 Cu1 O2 98.81(5) 3_666
C7 O1 Cu1 123.44(10) .
Cu1 O2 Cu1 96.04(4) 3_666
C21 O2 Cu1 118.37(9) 3_666
C21 O2 Cu1 111.22(9) .
C1 N1 Cu1 122.74(11) .
C1 N1 C8 121.90(13) .
C8 N1 Cu1 115.36(9) .
C22 N2 Cu1 112.92(11) .
C22 N2 C26 120.00(14) .
C26 N2 Cu1 127.06(11) .
N1 C1 H1 117.8 .
N1 C1 C2 124.46(14) .
C2 C1 H1 117.8 .
C3 C2 C1 118.09(14) .
C3 C2 C7 119.81(14) .
C7 C2 C1 121.81(14) .
C2 C3 H3 119.2 .
C4 C3 C2 121.56(15) .
C4 C3 H3 119.2 .
C3 C4 H4 120.4 .
C3 C4 C5 119.13(14) .
C5 C4 H4 120.4 .
C4 C5 H5 119.8 .
C6 C5 C4 120.35(15) .
C6 C5 H5 119.8 .
C5 C6 H6 119.0 .
C5 C6 C7 122.08(15) .
C7 C6 H6 119.0 .
O1 C7 C2 123.94(14) .
O1 C7 C6 119.27(14) .
C6 C7 C2 116.79(14) .
N1 C8 H8 106.5 .
N1 C8 C9 116.15(12) .
N1 C8 C15 107.92(12) .
C9 C8 H8 106.5 .
C9 C8 C15 112.60(12) .
C15 C8 H8 106.5 .
C10 C9 C8 119.90(14) .
C10 C9 C14 118.44(15) .
C14 C9 C8 121.64(14) .
C9 C10 H10 119.6 .
C9 C10 C11 120.71(16) .
C11 C10 H10 119.6 .
C10 C11 H11 119.9 .
C12 C11 C10 120.17(17) .
C12 C11 H11 119.9 .
C11 C12 H12 120.2 .
C11 C12 C13 119.65(16) .
C13 C12 H12 120.2 .
C12 C13 H13 119.9 .
C12 C13 C14 120.19(17) .
C14 C13 H13 119.9 .
C9 C14 H14 119.6 .
C13 C14 C9 120.82(16) .
C13 C14 H14 119.6 .
C16 C15 C8 118.58(15) .
C20 C15 C8 123.01(14) .
C20 C15 C16 118.40(15) .
C15 C16 H16 119.5 .
C17 C16 C15 120.98(17) .
C17 C16 H16 119.5 .
C16 C17 H17 120.0 .
C18 C17 C16 120.09(17) .
C18 C17 H17 120.0 .
C17 C18 H18 120.2 .
C19 C18 C17 119.56(16) .
C19 C18 H18 120.2 .
C18 C19 H19 119.9 .
C18 C19 C20 120.23(17) .
C20 C19 H19 119.9 .
C15 C20 C19 120.71(16) .
C15 C20 H20 119.6 .
C19 C20 H20 119.6 .
O2 C21 H21A 109.4 .
O2 C21 H21B 109.4 .
O2 C21 C22 111.09(13) .
H21A C21 H21B 108.0 .
C22 C21 H21A 109.4 .
C22 C21 H21B 109.4 .
N2 C22 C21 113.96(13) .
N2 C22 C23 121.19(15) .
C23 C22 C21 124.85(14) .
C22 C23 H23 120.6 .
C24 C23 C22 118.84(15) .
C24 C23 H23 120.6 .
C23 C24 H24 120.3 .
C23 C24 C25 119.47(16) .
C25 C24 H24 120.3 .
C24 C25 H25 120.6 .
C26 C25 C24 118.80(16) .
C26 C25 H25 120.6 .
N2 C26 C25 121.69(15) .
N2 C26 H26 119.2 .
C25 C26 H26 119.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9297(11) .
Cu1 O2 2.2490(11) 3_666
Cu1 O2 1.9466(11) .
Cu1 N1 2.0042(13) .
Cu1 N2 2.0089(13) .
O1 C7 1.3053(19) .
O2 Cu1 2.2491(11) 3_666
O2 C21 1.4005(19) .
N1 C1 1.285(2) .
N1 C8 1.4803(19) .
N2 C22 1.341(2) .
N2 C26 1.347(2) .
C1 H1 0.9300 .
C1 C2 1.450(2) .
C2 C3 1.407(2) .
C2 C7 1.429(2) .
C3 H3 0.9300 .
C3 C4 1.379(2) .
C4 H4 0.9300 .
C4 C5 1.403(2) .
C5 H5 0.9300 .
C5 C6 1.378(2) .
C6 H6 0.9300 .
C6 C7 1.418(2) .
C8 H8 0.9800 .
C8 C9 1.522(2) .
C8 C15 1.529(2) .
C9 C10 1.393(2) .
C9 C14 1.395(2) .
C10 H10 0.9300 .
C10 C11 1.394(3) .
C11 H11 0.9300 .
C11 C12 1.384(3) .
C12 H12 0.9300 .
C12 C13 1.387(3) .
C13 H13 0.9300 .
C13 C14 1.389(2) .
C14 H14 0.9300 .
C15 C16 1.395(2) .
C15 C20 1.392(2) .
C16 H16 0.9300 .
C16 C17 1.389(2) .
C17 H17 0.9300 .
C17 C18 1.387(3) .
C18 H18 0.9300 .
C18 C19 1.386(3) .
C19 H19 0.9300 .
C19 C20 1.393(2) .
C20 H20 0.9300 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.514(2) .
C22 C23 1.395(2) .
C23 H23 0.9300 .
C23 C24 1.384(3) .
C24 H24 0.9300 .
C24 C25 1.391(2) .
C25 H25 0.9300 .
C25 C26 1.379(2) .
C26 H26 0.9300 .
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
Cu1 O1 C7 C2 -22.6(2) .
Cu1 O1 C7 C6 157.47(11) .
Cu1 O2 C21 C22 -78.35(13) 3_666
Cu1 O2 C21 C22 31.40(14) .
Cu1 N1 C1 C2 12.2(2) .
Cu1 N1 C8 C9 176.03(10) .
Cu1 N1 C8 C15 -56.48(14) .
Cu1 N2 C22 C21 3.28(16) .
Cu1 N2 C22 C23 -176.94(12) .
Cu1 N2 C26 C25 176.86(12) .
O2 C21 C22 N2 -22.81(18) .
O2 C21 C22 C23 157.42(14) .
N1 C1 C2 C3 -170.15(14) .
N1 C1 C2 C7 16.1(2) .
N1 C8 C9 C10 -101.27(17) .
N1 C8 C9 C14 80.13(18) .
N1 C8 C15 C16 155.46(13) .
N1 C8 C15 C20 -23.3(2) .
N2 C22 C23 C24 -0.5(2) .
C1 N1 C8 C9 -3.6(2) .
C1 N1 C8 C15 123.93(15) .
C1 C2 C3 C4 -173.37(14) .
C1 C2 C7 O1 -11.0(2) .
C1 C2 C7 C6 168.94(14) .
C2 C3 C4 C5 2.5(2) .
C3 C2 C7 O1 175.29(14) .
C3 C2 C7 C6 -4.7(2) .
C3 C4 C5 C6 -1.2(2) .
C4 C5 C6 C7 -3.2(2) .
C5 C6 C7 O1 -173.88(15) .
C5 C6 C7 C2 6.1(2) .
C7 C2 C3 C4 0.5(2) .
C8 N1 C1 C2 -168.22(14) .
C8 C9 C10 C11 -177.46(15) .
C8 C9 C14 C13 177.90(15) .
C8 C15 C16 C17 -177.44(15) .
C8 C15 C20 C19 177.15(15) .
C9 C8 C15 C16 -75.03(18) .
C9 C8 C15 C20 106.17(17) .
C9 C10 C11 C12 -0.7(3) .
C10 C9 C14 C13 -0.7(2) .
C10 C11 C12 C13 -0.4(3) .
C11 C12 C13 C14 0.8(3) .
C12 C13 C14 C9 -0.3(3) .
C14 C9 C10 C11 1.2(2) .
C15 C8 C9 C10 133.60(15) .
C15 C8 C9 C14 -45.0(2) .
C15 C16 C17 C18 0.0(3) .
C16 C15 C20 C19 -1.7(2) .
C16 C17 C18 C19 -1.2(3) .
C17 C18 C19 C20 1.0(3) .
C18 C19 C20 C15 0.5(3) .
C20 C15 C16 C17 1.4(2) .
C21 C22 C23 C24 179.28(15) .
C22 N2 C26 C25 -1.3(2) .
C22 C23 C24 C25 -0.7(2) .
C23 C24 C25 C26 0.8(3) .
C24 C25 C26 N2 0.1(2) .
C26 N2 C22 C21 -178.34(13) .
C26 N2 C22 C23 1.4(2) .
