# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1496223'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_date             2016-07-26T18:42:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#==========================================================

# CHEMICAL DATA
_chemical_name_systematic        
'[2³-tert-Butyl-8,12,13,17-tetraethyl-7,18-dimethyl-21-oxyazuliporphyrin chloroform solvate'

_chemical_formula_moiety         'C40 H45 N3 O, 2 C H Cl3'
_chemical_formula_sum            'C42 H47 Cl6 N3 O'
_chemical_formula_weight         822.52

#==========================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_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.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3983(4)
_cell_length_b                   14.6292(6)
_cell_length_c                   16.7263(8)
_cell_angle_alpha                92.703(3)
_cell_angle_beta                 101.462(3)
_cell_angle_gamma                104.534(3)
_cell_volume                     1939.34(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5264
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      24.25
_cell_measurement_temperature    100(2)
_exptl_crystal_description       needle,
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.025
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Apex2 v2014.7-1 (Bruker, 2014)'
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.988

#==========================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            62093
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_theta_min         1.249
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==========================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   mixed

#==========================================================

# REFINEMENT DATA

_refine_special_details          
;
Two chloroform molecules per main residue
seemed to be present.  One refined well. PLATON SQUEEZE 
was used to correct for the presence of the second very
disordered chloroform molecule per main residue.
118 electrons in the unit cell is consistent with one
CHCl3 (58 electrons each; 116 electrons in a unit cell) 
per main residue.
Aside from those removed by SQUEEZE,
all non-H atoms were refined anisotropically. The two
H atoms attached to nitrogen were identified in the
difference Fourier and freely refined. Most other H 
atoms were identifiable in the difference Fourier, however, 
all they were included in the
refinement in the riding-model approximation 
(C--H = 0.95, 0.98, 0.99 and 1.00 Å for Ar--H, CH₃, 
CH₂ and CH; Uiso(H) = 1.2Ueq(C)
except for methyl groups, 
where Uiso(H) = 1.5Ueq(C)).
;

_reflns_number_total             8929
_reflns_number_gt                5377
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1483
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.017
_refine_ls_number_reflns         8929
_refine_ls_number_parameters     441
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+2.0974P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 & SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#==========================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
H22 0.643(4) 0.565(2) 0.270(2) 0.040(10) Uiso d 1 . . H
H24 0.909(4) 0.617(2) 0.393(2) 0.048(10) Uiso d 1 . . H
O21 0.8850(2) 0.59458(12) 0.28210(11) 0.0237(4) Uani d 1 . . O
C21 0.9150(3) 0.51452(18) 0.27164(15) 0.0204(5) Uani d 1 . . C
N22 0.5551(3) 0.53978(16) 0.23365(14) 0.0225(5) Uani d 1 . . N
N23 0.6563(3) 0.66679(15) 0.38540(13) 0.0222(5) Uani d 1 . . N
N24 0.9834(3) 0.62296(15) 0.44064(14) 0.0211(5) Uani d 1 . . N
C1 1.0564(3) 0.48616(18) 0.31807(16) 0.0205(5) Uani d 1 . . C
C2 1.0732(3) 0.40671(18) 0.27130(15) 0.0206(5) Uani d 1 . . C
C2A 1.2058(3) 0.36387(18) 0.28970(16) 0.0236(6) Uani d 1 . . C
H2A 1.2886 0.3918 0.3378 0.028 Uiso calc 1 . . H
C2B 1.2354(3) 0.28741(19) 0.24897(16) 0.0253(6) Uani d 1 . . C
H2B 1.3383 0.2736 0.2725 0.03 Uiso calc 1 . . H
C2C 1.1403(3) 0.22619(19) 0.17876(16) 0.0248(6) Uani d 1 . . C
C3 0.9281(3) 0.37662(18) 0.20279(15) 0.0204(5) Uani d 1 . . C
C3A 0.8915(3) 0.29773(18) 0.14623(16) 0.0236(6) Uani d 1 . . C
H3A 0.7854 0.2853 0.109 0.028 Uiso calc 1 . . H
C3B 0.9853(4) 0.23371(19) 0.13521(16) 0.0271(6) Uani d 1 . . C
H3B 0.9344 0.1868 0.0899 0.032 Uiso calc 1 . . H
C4 0.8249(3) 0.44054(18) 0.20645(15) 0.0218(6) Uani d 1 . . C
C5 0.6663(3) 0.43284(19) 0.15531(16) 0.0221(6) Uani d 1 . . C
H5 0.638 0.3903 0.1068 0.027 Uiso calc 1 . . H
C6 0.5458(3) 0.47917(18) 0.16639(15) 0.0218(6) Uani d 1 . . C
C7 0.3870(3) 0.47411(19) 0.11087(16) 0.0227(6) Uani d 1 . . C
C7A 0.3200(3) 0.4148(2) 0.03010(16) 0.0278(6) Uani d 1 . . C
H7A1 0.2447 0.3542 0.0374 0.042 Uiso calc 1 . . H
H7A2 0.414 0.4028 0.0085 0.042 Uiso calc 1 . . H
H7A3 0.2575 0.4484 -0.0086 0.042 Uiso calc 1 . . H
C8 0.3112(3) 0.53363(19) 0.14572(16) 0.0226(6) Uani d 1 . . C
C8A 0.1525(3) 0.5590(2) 0.10865(17) 0.0259(6) Uani d 1 . . C
H8A1 0.0972 0.5739 0.1528 0.031 Uiso calc 1 . . H
H8A2 0.0743 0.5039 0.0723 0.031 Uiso calc 1 . . H
C8B 0.1879(4) 0.6440(2) 0.05937(18) 0.0327(7) Uani d 1 . . C
H8B1 0.0818 0.6588 0.0359 0.049 Uiso calc 1 . . H
H8B2 0.2638 0.6989 0.0954 0.049 Uiso calc 1 . . H
H8B3 0.2409 0.6289 0.0151 0.049 Uiso calc 1 . . H
C9 0.4193(3) 0.57562(19) 0.22354(16) 0.0219(6) Uani d 1 . . C
C10 0.3989(3) 0.64424(18) 0.27843(16) 0.0227(6) Uani d 1 . . C
H10 0.2977 0.6635 0.2642 0.027 Uiso calc 1 . . H
C11 0.5084(3) 0.68800(19) 0.35150(16) 0.0224(6) Uani d 1 . . C
C12 0.4800(3) 0.76476(19) 0.40223(16) 0.0229(6) Uani d 1 . . C
C12A 0.3366(3) 0.8093(2) 0.38122(17) 0.0271(6) Uani d 1 . . C
H12A 0.3118 0.8333 0.4325 0.032 Uiso calc 1 . . H
H12B 0.2349 0.7605 0.3513 0.032 Uiso calc 1 . . H
C12B 0.3759(4) 0.8908(2) 0.3287(2) 0.0389(8) Uani d 1 . . C
H12C 0.2793 0.9179 0.3163 0.058 Uiso calc 1 . . H
H12D 0.4753 0.9398 0.3585 0.058 Uiso calc 1 . . H
H12E 0.3983 0.867 0.2774 0.058 Uiso calc 1 . . H
C13 0.6131(3) 0.78954(19) 0.46660(16) 0.0247(6) Uani d 1 . . C
C13A 0.6543(4) 0.8686(2) 0.53345(18) 0.0347(7) Uani d 1 . . C
H13A 0.688 0.8445 0.5868 0.042 Uiso calc 1 . . H
H13B 0.5521 0.8903 0.5345 0.042 Uiso calc 1 . . H
C13B 0.7955(4) 0.9527(2) 0.5229(2) 0.0443(8) Uani d 1 . . C
H13C 0.8176 1.0024 0.5681 0.067 Uiso calc 1 . . H
H13D 0.8979 0.932 0.5231 0.067 Uiso calc 1 . . H
H13E 0.7619 0.9778 0.4707 0.067 Uiso calc 1 . . H
C14 0.7213(3) 0.72696(19) 0.45603(16) 0.0225(6) Uani d 1 . . C
C15 0.8706(3) 0.73109(19) 0.51240(16) 0.0231(6) Uani d 1 . . C
H15 0.8933 0.7728 0.561 0.028 Uiso calc 1 . . H
C16 0.9908(3) 0.68174(18) 0.50651(15) 0.0210(5) Uani d 1 . . C
C17 1.1438(3) 0.68506(18) 0.56604(15) 0.0216(6) Uani d 1 . . C
C17A 1.1986(3) 0.7454(2) 0.64658(16) 0.0265(6) Uani d 1 . . C
H17A 1.2784 0.7192 0.6844 0.032 Uiso calc 1 . . H
H17B 1.099 0.742 0.6707 0.032 Uiso calc 1 . . H
C17B 1.2824(4) 0.8488(2) 0.64001(19) 0.0448(9) Uani d 1 . . C
H17C 1.3151 0.8842 0.6946 0.067 Uiso calc 1 . . H
H17D 1.3829 0.8531 0.6175 0.067 Uiso calc 1 . . H
H17E 1.2033 0.8759 0.6038 0.067 Uiso calc 1 . . H
C18 1.2223(3) 0.62593(18) 0.53301(15) 0.0215(6) Uani d 1 . . C
C18A 1.3800(3) 0.6006(2) 0.57170(17) 0.0272(6) Uani d 1 . . C
H18A 1.4688 0.6262 0.5424 0.041 Uiso calc 1 . . H
H18B 1.3582 0.5313 0.5689 0.041 Uiso calc 1 . . H
H18C 1.4162 0.6275 0.6292 0.041 Uiso calc 1 . . H
C19 1.1231(3) 0.58745(18) 0.45181(16) 0.0204(5) Uani d 1 . . C
C20 1.1559(3) 0.52581(17) 0.39615(15) 0.0208(5) Uani d 1 . . C
H20 1.2578 0.5079 0.4124 0.025 Uiso calc 1 . . H
C25 1.2123(4) 0.1456(2) 0.15242(17) 0.0334(7) Uani d 1 . . C
C26 1.1143(5) 0.0871(3) 0.0740(2) 0.0409(6) Uani d 0.839(3) A 1 C
H26A 1.0998 0.1289 0.0306 0.061 Uiso calc 0.839(3) A 1 H
H26B 1.1755 0.0426 0.0586 0.061 Uiso calc 0.839(3) A 1 H
H26C 1.0036 0.0517 0.0815 0.061 Uiso calc 0.839(3) A 1 H
C27 1.3952(5) 0.1909(3) 0.1355(2) 0.0409(6) Uani d 0.839(3) A 1 C
H27A 1.4673 0.2306 0.1847 0.061 Uiso calc 0.839(3) A 1 H
H27B 1.4451 0.14 0.1218 0.061 Uiso calc 0.839(3) A 1 H
H27C 1.3852 0.2299 0.0896 0.061 Uiso calc 0.839(3) A 1 H
C28 1.2368(5) 0.0828(3) 0.2207(2) 0.0409(6) Uani d 0.839(3) A 1 C
H28A 1.3011 0.1222 0.2715 0.061 Uiso calc 0.839(3) A 1 H
H28B 1.1266 0.0474 0.2289 0.061 Uiso calc 0.839(3) A 1 H
H28C 1.2985 0.0382 0.206 0.061 Uiso calc 0.839(3) A 1 H
C26A 1.2103(19) 0.1426(12) 0.0612(4) 0.0409(6) Uani d 0.161(3) A 2 C
H26D 1.102 0.1496 0.0311 0.061 Uiso calc 0.161(3) A 2 H
H26E 1.3017 0.1946 0.0516 0.061 Uiso calc 0.161(3) A 2 H
H26F 1.226 0.0818 0.042 0.061 Uiso calc 0.161(3) A 2 H
C27A 1.3790(11) 0.1349(12) 0.2000(8) 0.0409(6) Uani d 0.161(3) A 2 C
H27D 1.3786 0.137 0.2586 0.061 Uiso calc 0.161(3) A 2 H
H27E 1.3952 0.0741 0.1813 0.061 Uiso calc 0.161(3) A 2 H
H27F 1.471 0.1869 0.1909 0.061 Uiso calc 0.161(3) A 2 H
C28A 1.0717(14) 0.0592(9) 0.1647(9) 0.0409(6) Uani d 0.161(3) A 2 C
H28D 0.9622 0.0643 0.1344 0.061 Uiso calc 0.161(3) A 2 H
H28E 1.093 0.0005 0.1441 0.061 Uiso calc 0.161(3) A 2 H
H28F 1.0712 0.0582 0.2232 0.061 Uiso calc 0.161(3) A 2 H
C1S 0.8322(4) 0.7771(2) 0.2122(2) 0.0394(8) Uani d 1 . . C
H1S 0.8197 0.7145 0.2353 0.047 Uiso calc 1 . . H
Cl1 0.64772(11) 0.77144(8) 0.13989(6) 0.0623(3) Uani d 1 . . Cl
Cl2 1.00201(12) 0.79569(9) 0.16337(7) 0.0717(3) Uani d 1 . . Cl
Cl3 0.87061(12) 0.86504(7) 0.29301(6) 0.0539(3) Uani d 1 . . Cl



#==========================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O21 C21 . 1.270(3) ?
C21 C4 . 1.443(4) ?
C21 C1 . 1.448(3) ?
N22 C9 . 1.355(3) ?
N22 C6 . 1.376(3) ?
N23 C14 . 1.369(3) ?
N23 C11 . 1.375(3) ?
N24 C16 . 1.347(3) ?
N24 C19 . 1.382(3) ?
C1 C20 . 1.411(3) ?
C1 C2 . 1.422(4) ?
C2 C2A . 1.400(4) ?
C2 C3 . 1.456(3) ?
C2A C2B . 1.383(4) ?
C2B C2C . 1.410(4) ?
C2C C3B . 1.393(4) ?
C2C C25 . 1.538(4) ?
C3 C3A . 1.387(4) ?
C3 C4 . 1.433(4) ?
C3A C3B . 1.394(4) ?
C4 C5 . 1.407(4) ?
C5 C6 . 1.387(4) ?
C6 C7 . 1.449(3) ?
C7 C8 . 1.372(4) ?
C7 C7A . 1.496(4) ?
C8 C9 . 1.439(3) ?
C8 C8A . 1.496(4) ?
C8A C8B . 1.524(4) ?
C9 C10 . 1.394(4) ?
C10 C11 . 1.391(4) ?
C11 C12 . 1.471(4) ?
C12 C13 . 1.350(4) ?
C12 C12A . 1.498(4) ?
C12A C12B . 1.523(4) ?
C13 C14 . 1.470(4) ?
C13 C13A . 1.494(4) ?
C13A C13B . 1.524(4) ?
C14 C15 . 1.397(4) ?
C15 C16 . 1.396(4) ?
C16 C17 . 1.450(3) ?
C17 C18 . 1.369(4) ?
C17 C17A . 1.498(4) ?
C17A C17B . 1.519(4) ?
C18 C19 . 1.449(3) ?
C18 C18A . 1.496(4) ?
C19 C20 . 1.379(4) ?
C25 C26 . 1.497(4) ?
C25 C28 . 1.514(5) ?
C25 C27A . 1.515(5) ?
C25 C26A . 1.521(5) ?
C25 C28A . 1.551(5) ?
C25 C27 . 1.599(5) ?
C1S Cl3 . 1.743(3) ?
C1S Cl1 . 1.747(3) ?
C1S Cl2 . 1.751(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
_geom_angle_publ_flag
O21 C21 C4 125.8(2) . . ?
O21 C21 C1 125.5(2) . . ?
C4 C21 C1 108.4(2) . . ?
C9 N22 C6 110.9(2) . . ?
C14 N23 C11 104.9(2) . . ?
C16 N24 C19 110.5(2) . . ?
C20 C1 C2 125.6(2) . . ?
C20 C1 C21 127.6(2) . . ?
C2 C1 C21 106.7(2) . . ?
C2A C2 C1 125.3(2) . . ?
C2A C2 C3 126.1(2) . . ?
C1 C2 C3 108.6(2) . . ?
C2B C2A C2 130.3(2) . . ?
C2A C2B C2C 131.6(3) . . ?
C3B C2C C2B 123.4(3) . . ?
C3B C2C C25 119.8(2) . . ?
C2B C2C C25 116.8(2) . . ?
C3A C3 C4 125.8(2) . . ?
C3A C3 C2 126.4(2) . . ?
C4 C3 C2 107.7(2) . . ?
C3 C3A C3B 130.4(2) . . ?
C2C C3B C3A 131.5(3) . . ?
C5 C4 C3 126.2(2) . . ?
C5 C4 C21 126.7(2) . . ?
C3 C4 C21 107.1(2) . . ?
C6 C5 C4 128.5(3) . . ?
N22 C6 C5 126.0(2) . . ?
N22 C6 C7 106.3(2) . . ?
C5 C6 C7 127.7(2) . . ?
C8 C7 C6 107.6(2) . . ?
C8 C7 C7A 126.8(2) . . ?
C6 C7 C7A 125.7(2) . . ?
C7 C8 C9 107.8(2) . . ?
C7 C8 C8A 127.6(2) . . ?
C9 C8 C8A 124.4(2) . . ?
C8 C8A C8B 111.4(2) . . ?
N22 C9 C10 124.3(2) . . ?
N22 C9 C8 107.3(2) . . ?
C10 C9 C8 128.3(2) . . ?
C11 C10 C9 127.9(2) . . ?
N23 C11 C10 125.3(2) . . ?
N23 C11 C12 111.2(2) . . ?
C10 C11 C12 123.5(2) . . ?
C13 C12 C11 106.1(2) . . ?
C13 C12 C12A 128.3(3) . . ?
C11 C12 C12A 125.4(2) . . ?
C12 C12A C12B 112.0(2) . . ?
C12 C13 C14 106.5(2) . . ?
C12 C13 C13A 128.5(3) . . ?
C14 C13 C13A 125.0(2) . . ?
C13 C13A C13B 112.7(2) . . ?
N23 C14 C15 126.1(2) . . ?
N23 C14 C13 111.3(2) . . ?
C15 C14 C13 122.6(2) . . ?
C16 C15 C14 128.3(3) . . ?
N24 C16 C15 124.0(2) . . ?
N24 C16 C17 108.0(2) . . ?
C15 C16 C17 128.0(2) . . ?
C18 C17 C16 107.0(2) . . ?
C18 C17 C17A 129.3(2) . . ?
C16 C17 C17A 123.7(2) . . ?
C17 C17A C17B 113.6(2) . . ?
C17 C18 C19 108.1(2) . . ?
C17 C18 C18A 128.1(2) . . ?
C19 C18 C18A 123.8(2) . . ?
C20 C19 N24 125.6(2) . . ?
C20 C19 C18 128.0(2) . . ?
N24 C19 C18 106.3(2) . . ?
C19 C20 C1 127.9(2) . . ?
C26 C25 C28 110.6(3) . . ?
C27A C25 C26A 110.3(4) . . ?
C26 C25 C2C 114.9(3) . . ?
C28 C25 C2C 110.9(3) . . ?
C27A C25 C2C 120.6(7) . . ?
C26A C25 C2C 110.3(7) . . ?
C27A C25 C28A 107.8(4) . . ?
C26A C25 C28A 107.4(4) . . ?
C2C C25 C28A 99.3(7) . . ?
C26 C25 C27 104.8(3) . . ?
C28 C25 C27 106.4(3) . . ?
C2C C25 C27 108.8(2) . . ?
Cl3 C1S Cl1 112.44(19) . . ?
Cl3 C1S Cl2 110.62(17) . . ?
Cl1 C1S Cl2 109.16(18) . . ?



# start Validation Reply Form
_vrf_CHEMW03_shelx               
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: This is an artifact of the SQUEEZE algorithm.  The
correct molecular weight includes one CHCl3 molecule per main
residue.  The disordered CHCl3 lacks coordinates and is not
identified by the CHEMW03.
;
# end Validation Reply Form 

# END of CIF
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1496224'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_date             2016-07-26T16:22:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#==========================================================

# CHEMICAL DATA
_chemical_name_systematic        
'[2³-tert-Butyl-8,12,13,17-tetraethyl-7,18-dimethyl-21-oxyazuliporphyrinato]copper(ii) chloroform solvate'
_chemical_formula_moiety         'C40 H43 N3 O Cu, C H Cl3'
_chemical_formula_sum            'C41 H44 Cl3 Cu N3 O'
_chemical_formula_weight         764.68

#==========================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_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.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6923(7)
_cell_length_b                   13.2018(7)
_cell_length_c                   13.6120(8)
_cell_angle_alpha                64.986(3)
_cell_angle_beta                 62.582(3)
_cell_angle_gamma                86.745(3)
_cell_volume                     1807.56(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.04
_cell_measurement_temperature    100(2)
_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             798
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Apex2 v2014.7-1 (Bruker, 2014)'
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.975

#==========================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_details      
;
A total of 3672 frames were collected.  
The total exposure time was 20.40 hours.
;
_diffrn_reflns_number            62212
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_theta_min         1.728
_diffrn_reflns_theta_max         28.704
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==========================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom

#==========================================================

# REFINEMENT DATA

_refine_special_details          
;
All non-H atoms were refined anisotropically. All H 
atoms were identifiable in the difference Fourier, however, 
all H atoms were included in the
refinement in the riding-model approximation 
(C--H = 0.95, 0.98, 0.99 and 1.0 Å for Ar--H, CH₃, CH₂ 
and CH; Uiso(H) = 1.2Ueq(C)
except for methyl groups, where Uiso(H) = 1.5Ueq(C)).
;
_reflns_number_total             9286
_reflns_number_gt                7645
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0824
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_number_reflns         9286
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+1.3223P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.5
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 & SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#==========================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.83673(10) 0.39559(10) 0.32260(10) 0.0127(2) Uani d 1 . . O
Cu1 0.68832(2) 0.42364(2) 0.43131(2) 0.01092(6) Uani d 1 . . Cu
C21 0.81372(14) 0.39002(14) 0.24147(15) 0.0120(3) Uani d 1 . . C
N22 0.73854(12) 0.58823(11) 0.31134(12) 0.0117(3) Uani d 1 . . N
N23 0.58821(12) 0.44815(12) 0.57219(13) 0.0125(3) Uani d 1 . . N
N24 0.62784(13) 0.25671(11) 0.52131(13) 0.0134(3) Uani d 1 . . N
C1 0.76832(15) 0.28930(14) 0.24911(15) 0.0130(3) Uani d 1 . . C
C2 0.79067(14) 0.31473(14) 0.12704(15) 0.0127(3) Uani d 1 . . C
C2A 0.76833(15) 0.23746(14) 0.09185(16) 0.0154(3) Uani d 1 . . C
H2A 0.7304 0.1634 0.1572 0.018 Uiso calc 1 . . H
C2B 0.79289(15) 0.25149(15) -0.02477(16) 0.0164(3) Uani d 1 . . C
H2B 0.7719 0.1845 -0.0264 0.02 Uiso calc 1 . . H
C2C 0.84302(15) 0.34738(15) -0.13913(16) 0.0146(3) Uani d 1 . . C
C3 0.83574(14) 0.43624(14) 0.04979(15) 0.0124(3) Uani d 1 . . C
C3A 0.86824(15) 0.49629(14) -0.07544(15) 0.0150(3) Uani d 1 . . C
H3A 0.8889 0.5762 -0.1096 0.018 Uiso calc 1 . . H
C3B 0.87491(16) 0.45684(15) -0.15725(16) 0.0163(3) Uani d 1 . . C
H3B 0.9066 0.5137 -0.2404 0.02 Uiso calc 1 . . H
C4 0.83973(14) 0.48304(14) 0.12537(15) 0.0123(3) Uani d 1 . . C
C5 0.85587(15) 0.59842(14) 0.09914(15) 0.0137(3) Uani d 1 . . C
H5 0.9018 0.651 0.0143 0.016 Uiso calc 1 . . H
C6 0.81270(15) 0.64359(13) 0.18245(15) 0.0129(3) Uani d 1 . . C
C7 0.83034(15) 0.76562(14) 0.14236(15) 0.0145(3) Uani d 1 . . C
C7A 0.90462(18) 0.85320(15) 0.01093(16) 0.0221(4) Uani d 1 . . C
H7A1 0.9137 0.9274 0.0089 0.033 Uiso calc 1 . . H
H7A2 0.8645 0.8567 -0.0368 0.033 Uiso calc 1 . . H
H7A3 0.9843 0.8327 -0.0252 0.033 Uiso calc 1 . . H
C8 0.76778(15) 0.78272(14) 0.24437(15) 0.0136(3) Uani d 1 . . C
C8A 0.76135(16) 0.89262(14) 0.25335(17) 0.0179(3) Uani d 1 . . C
H8A1 0.6784 0.8907 0.3146 0.021 Uiso calc 1 . . H
H8A2 0.7787 0.9555 0.1721 0.021 Uiso calc 1 . . H
C8B 0.84948(18) 0.91627(16) 0.29133(19) 0.0237(4) Uani d 1 . . C
H8B1 0.8415 0.9887 0.2957 0.036 Uiso calc 1 . . H
H8B2 0.8317 0.8552 0.3726 0.036 Uiso calc 1 . . H
H8B3 0.932 0.9201 0.2301 0.036 Uiso calc 1 . . H
C9 0.71047(14) 0.67120(14) 0.34891(15) 0.0123(3) Uani d 1 . . C
C10 0.63800(15) 0.65381(14) 0.47148(15) 0.0131(3) Uani d 1 . . C
H10 0.6253 0.7197 0.4845 0.016 Uiso calc 1 . . H
C11 0.58335(14) 0.55095(14) 0.57496(15) 0.0128(3) Uani d 1 . . C
C12 0.51521(15) 0.53312(15) 0.70291(15) 0.0144(3) Uani d 1 . . C
C12A 0.50503(16) 0.62544(15) 0.74142(16) 0.0182(4) Uani d 1 . . C
H12A 0.4412 0.5978 0.8286 0.022 Uiso calc 1 . . H
H12B 0.4819 0.691 0.6895 0.022 Uiso calc 1 . . H
C12B 0.62456(18) 0.66311(16) 0.72804(18) 0.0229(4) Uani d 1 . . C
H12C 0.616 0.7235 0.7537 0.034 Uiso calc 1 . . H
H12D 0.6469 0.5985 0.7804 0.034 Uiso calc 1 . . H
H12E 0.6874 0.6915 0.6415 0.034 Uiso calc 1 . . H
C13 0.47945(15) 0.41938(15) 0.77554(15) 0.0146(3) Uani d 1 . . C
C13A 0.41410(17) 0.35724(16) 0.91435(16) 0.0203(4) Uani d 1 . . C
H13A 0.3671 0.2845 0.941 0.024 Uiso calc 1 . . H
H13B 0.3568 0.4031 0.9477 0.024 Uiso calc 1 . . H
C13B 0.5008(2) 0.33335(19) 0.96763(18) 0.0299(5) Uani d 1 . . C
H13C 0.4549 0.2928 1.0581 0.045 Uiso calc 1 . . H
H13D 0.5567 0.2867 0.9361 0.045 Uiso calc 1 . . H
H13E 0.5464 0.4052 0.9428 0.045 Uiso calc 1 . . H
C14 0.52636(14) 0.36616(14) 0.69251(15) 0.0131(3) Uani d 1 . . C
C15 0.51467(15) 0.25122(14) 0.72739(16) 0.0154(3) Uani d 1 . . C
H15 0.4707 0.202 0.8135 0.018 Uiso calc 1 . . H
C16 0.56179(15) 0.20007(14) 0.64723(15) 0.0141(3) Uani d 1 . . C
C17 0.54204(15) 0.07868(14) 0.68826(16) 0.0159(3) Uani d 1 . . C
C17A 0.48650(18) -0.00931(15) 0.82121(17) 0.0217(4) Uani d 1 . . C
H17A 0.4544 -0.0807 0.8293 0.026 Uiso calc 1 . . H
H17B 0.4185 0.0172 0.8731 0.026 Uiso calc 1 . . H
C17B 0.5791(2) -0.03209(18) 0.8672(2) 0.0340(5) Uani d 1 . . C
H17C 0.5407 -0.0896 0.9538 0.051 Uiso calc 1 . . H
H17D 0.6458 -0.0595 0.8167 0.051 Uiso calc 1 . . H
H17E 0.6099 0.0382 0.8604 0.051 Uiso calc 1 . . H
C18 0.59211(16) 0.06278(14) 0.58485(16) 0.0164(3) Uani d 1 . . C
C18A 0.59757(18) -0.04767(15) 0.57758(18) 0.0220(4) Uani d 1 . . C
H18A 0.6787 -0.0659 0.5572 0.033 Uiso calc 1 . . H
H18B 0.5787 -0.0414 0.5133 0.033 Uiso calc 1 . . H
H18C 0.5389 -0.1079 0.6575 0.033 Uiso calc 1 . . H
C19 0.64818(15) 0.17366(14) 0.47913(15) 0.0137(3) Uani d 1 . . C
C20 0.70642(15) 0.18846(14) 0.35848(16) 0.0144(3) Uani d 1 . . C
H20 0.7043 0.1219 0.3482 0.017 Uiso calc 1 . . H
C25 0.87054(16) 0.33685(15) -0.25687(16) 0.0172(3) Uani d 1 . . C
C26 0.82272(19) 0.21884(17) -0.22987(18) 0.0257(4) Uani d 1 . . C
H26A 0.7349 0.2021 -0.178 0.039 Uiso calc 1 . . H
H26B 0.8438 0.217 -0.3079 0.039 Uiso calc 1 . . H
H26C 0.8589 0.1619 -0.1864 0.039 Uiso calc 1 . . H
C27 1.00807(17) 0.36080(18) -0.33809(18) 0.0235(4) Uani d 1 . . C
H27A 1.0402 0.4361 -0.3563 0.035 Uiso calc 1 . . H
H27B 1.0434 0.3033 -0.2941 0.035 Uiso calc 1 . . H
H27C 1.0283 0.3583 -0.4157 0.035 Uiso calc 1 . . H
C28 0.81425(18) 0.42299(17) -0.32871(18) 0.0237(4) Uani d 1 . . C
H28A 0.843 0.4997 -0.3476 0.036 Uiso calc 1 . . H
H28B 0.8376 0.4186 -0.406 0.036 Uiso calc 1 . . H
H28C 0.7263 0.4055 -0.2782 0.036 Uiso calc 1 . . H
C1S 0.04220(17) 0.80853(16) 0.59351(17) 0.0209(4) Uani d 1 . . C
H1S 0.0957 0.751 0.6043 0.025 Uiso calc 1 . . H
Cl1 0.12645(5) 0.92940(4) 0.45307(5) 0.03191(12) Uani d 1 . . Cl
Cl2 -0.01610(5) 0.84106(5) 0.71991(5) 0.03137(12) Uani d 1 . . Cl
Cl3 -0.07690(6) 0.75057(5) 0.59014(6) 0.03845(14) Uani d 1 . . Cl



#==========================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C21 . 1.296(2) ?
O1 Cu1 . 1.9215(11) ?
Cu1 N23 . 1.9054(14) ?
Cu1 N24 . 1.9975(14) ?
Cu1 N22 . 1.9981(13) ?
C21 C1 . 1.423(2) ?
C21 C4 . 1.428(2) ?
N22 C9 . 1.360(2) ?
N22 C6 . 1.404(2) ?
N23 C11 . 1.371(2) ?
N23 C14 . 1.372(2) ?
N24 C16 . 1.365(2) ?
N24 C19 . 1.401(2) ?
C1 C20 . 1.404(2) ?
C1 C2 . 1.435(2) ?
C2 C2A . 1.386(2) ?
C2 C3 . 1.459(2) ?
C2A C2B . 1.398(2) ?
C2A H2A . 0.95 ?
C2B C2C . 1.394(2) ?
C2B H2B . 0.95 ?
C2C C3B . 1.409(2) ?
C2C C25 . 1.542(2) ?
C3 C3A . 1.397(2) ?
C3 C4 . 1.425(2) ?
C3A C3B . 1.385(2) ?
C3A H3A . 0.95 ?
C3B H3B . 0.95 ?
C4 C5 . 1.413(2) ?
C5 C6 . 1.380(2) ?
C5 H5 . 0.95 ?
C6 C7 . 1.459(2) ?
C7 C8 . 1.356(2) ?
C7 C7A . 1.499(2) ?
C7A H7A1 . 0.98 ?
C7A H7A2 . 0.98 ?
C7A H7A3 . 0.98 ?
C8 C9 . 1.455(2) ?
C8 C8A . 1.501(2) ?
C8A C8B . 1.525(3) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C8B H8B1 . 0.98 ?
C8B H8B2 . 0.98 ?
C8B H8B3 . 0.98 ?
C9 C10 . 1.403(2) ?
C10 C11 . 1.378(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.458(2) ?
C12 C13 . 1.359(2) ?
C12 C12A . 1.496(2) ?
C12A C12B . 1.529(3) ?
C12A H12A . 0.99 ?
C12A H12B . 0.99 ?
C12B H12C . 0.98 ?
C12B H12D . 0.98 ?
C12B H12E . 0.98 ?
C13 C14 . 1.459(2) ?
C13 C13A . 1.501(2) ?
C13A C13B . 1.529(3) ?
C13A H13A . 0.99 ?
C13A H13B . 0.99 ?
C13B H13C . 0.98 ?
C13B H13D . 0.98 ?
C13B H13E . 0.98 ?
C14 C15 . 1.379(2) ?
C15 C16 . 1.407(2) ?
C15 H15 . 0.95 ?
C16 C17 . 1.450(2) ?
C17 C18 . 1.357(2) ?
C17 C17A . 1.504(2) ?
C17A C17B . 1.529(3) ?
C17A H17A . 0.99 ?
C17A H17B . 0.99 ?
C17B H17C . 0.98 ?
C17B H17D . 0.98 ?
C17B H17E . 0.98 ?
C18 C19 . 1.454(2) ?
C18 C18A . 1.498(2) ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C19 C20 . 1.382(2) ?
C20 H20 . 0.95 ?
C25 C26 . 1.532(3) ?
C25 C27 . 1.536(2) ?
C25 C28 . 1.540(3) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C1S Cl1 . 1.7537(19) ?
C1S Cl3 . 1.7599(19) ?
C1S Cl2 . 1.763(2) ?
C1S H1S . 1 ?

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
_geom_angle_publ_flag
C21 O1 Cu1 103.23(10) . . ?
N23 Cu1 O1 153.03(5) . . ?
N23 Cu1 N24 93.88(6) . . ?
O1 Cu1 N24 88.35(5) . . ?
N23 Cu1 N22 94.92(6) . . ?
O1 Cu1 N22 88.85(5) . . ?
N24 Cu1 N22 165.79(6) . . ?
O1 C21 C1 125.56(15) . . ?
O1 C21 C4 124.85(15) . . ?
C1 C21 C4 109.39(14) . . ?
C9 N22 C6 106.22(13) . . ?
C9 N22 Cu1 122.12(11) . . ?
C6 N22 Cu1 131.43(11) . . ?
C11 N23 C14 107.10(14) . . ?
C11 N23 Cu1 125.59(11) . . ?
C14 N23 Cu1 126.26(11) . . ?
C16 N24 C19 106.00(13) . . ?
C16 N24 Cu1 122.50(11) . . ?
C19 N24 Cu1 131.28(11) . . ?
C20 C1 C21 125.21(15) . . ?
C20 C1 C2 127.90(15) . . ?
C21 C1 C2 106.75(14) . . ?
C2A C2 C1 125.47(15) . . ?
C2A C2 C3 126.88(15) . . ?
C1 C2 C3 107.60(14) . . ?
C2 C2A C2B 130.09(16) . . ?
C2 C2A H2A 115 . . ?
C2B C2A H2A 115 . . ?
C2C C2B C2A 130.79(16) . . ?
C2C C2B H2B 114.6 . . ?
C2A C2B H2B 114.6 . . ?
C2B C2C C3B 124.27(16) . . ?
C2B C2C C25 120.01(15) . . ?
C3B C2C C25 115.69(15) . . ?
C3A C3 C4 126.03(15) . . ?
C3A C3 C2 126.26(15) . . ?
C4 C3 C2 107.70(14) . . ?
C3B C3A C3 129.73(16) . . ?
C3B C3A H3A 115.1 . . ?
C3 C3A H3A 115.1 . . ?
C3A C3B C2C 131.46(16) . . ?
C3A C3B H3B 114.3 . . ?
C2C C3B H3B 114.3 . . ?
C5 C4 C3 128.48(15) . . ?
C5 C4 C21 124.35(15) . . ?
C3 C4 C21 106.98(14) . . ?
C6 C5 C4 127.52(15) . . ?
C6 C5 H5 116.2 . . ?
C4 C5 H5 116.2 . . ?
C5 C6 N22 128.96(15) . . ?
C5 C6 C7 121.98(15) . . ?
N22 C6 C7 108.79(14) . . ?
C8 C7 C6 107.50(14) . . ?
C8 C7 C7A 127.83(15) . . ?
C6 C7 C7A 124.67(15) . . ?
C7 C7A H7A1 109.5 . . ?
C7 C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C7 C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C7 C8 C9 106.61(14) . . ?
C7 C8 C8A 128.32(15) . . ?
C9 C8 C8A 125.00(15) . . ?
C8 C8A C8B 112.94(15) . . ?
C8 C8A H8A1 109 . . ?
C8B C8A H8A1 109 . . ?
C8 C8A H8A2 109 . . ?
C8B C8A H8A2 109 . . ?
H8A1 C8A H8A2 107.8 . . ?
C8A C8B H8B1 109.5 . . ?
C8A C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C8A C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N22 C9 C10 125.55(15) . . ?
N22 C9 C8 110.87(14) . . ?
C10 C9 C8 123.57(15) . . ?
C11 C10 C9 126.69(15) . . ?
C11 C10 H10 116.7 . . ?
C9 C10 H10 116.7 . . ?
N23 C11 C10 124.19(15) . . ?
N23 C11 C12 109.43(14) . . ?
C10 C11 C12 126.36(15) . . ?
C13 C12 C11 107.19(15) . . ?
C13 C12 C12A 128.50(15) . . ?
C11 C12 C12A 123.79(15) . . ?
C12 C12A C12B 110.73(14) . . ?
C12 C12A H12A 109.5 . . ?
C12B C12A H12A 109.5 . . ?
C12 C12A H12B 109.5 . . ?
C12B C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
C12A C12B H12C 109.5 . . ?
C12A C12B H12D 109.5 . . ?
H12C C12B H12D 109.5 . . ?
C12A C12B H12E 109.5 . . ?
H12C C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C12 C13 C14 106.58(14) . . ?
C12 C13 C13A 127.88(16) . . ?
C14 C13 C13A 125.33(15) . . ?
C13 C13A C13B 111.92(15) . . ?
C13 C13A H13A 109.2 . . ?
C13B C13A H13A 109.2 . . ?
C13 C13A H13B 109.2 . . ?
C13B C13A H13B 109.2 . . ?
H13A C13A H13B 107.9 . . ?
C13A C13B H13C 109.5 . . ?
C13A C13B H13D 109.5 . . ?
H13C C13B H13D 109.5 . . ?
C13A C13B H13E 109.5 . . ?
H13C C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
N23 C14 C15 124.13(15) . . ?
N23 C14 C13 109.69(14) . . ?
C15 C14 C13 126.16(15) . . ?
C14 C15 C16 126.04(16) . . ?
C14 C15 H15 117 . . ?
C16 C15 H15 117 . . ?
N24 C16 C15 125.34(15) . . ?
N24 C16 C17 110.74(15) . . ?
C15 C16 C17 123.88(15) . . ?
C18 C17 C16 106.73(15) . . ?
C18 C17 C17A 128.43(16) . . ?
C16 C17 C17A 124.61(16) . . ?
C17 C17A C17B 111.05(16) . . ?
C17 C17A H17A 109.4 . . ?
C17B C17A H17A 109.4 . . ?
C17 C17A H17B 109.4 . . ?
C17B C17A H17B 109.4 . . ?
H17A C17A H17B 108 . . ?
C17A C17B H17C 109.5 . . ?
C17A C17B H17D 109.5 . . ?
H17C C17B H17D 109.5 . . ?
C17A C17B H17E 109.5 . . ?
H17C C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C17 C18 C19 107.38(15) . . ?
C17 C18 C18A 127.55(16) . . ?
C19 C18 C18A 124.96(16) . . ?
C18 C18A H18A 109.5 . . ?
C18 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C18 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20 C19 N24 128.30(15) . . ?
C20 C19 C18 122.57(15) . . ?
N24 C19 C18 109.07(14) . . ?
C19 C20 C1 128.29(16) . . ?
C19 C20 H20 115.9 . . ?
C1 C20 H20 115.9 . . ?
C26 C25 C27 108.38(15) . . ?
C26 C25 C28 107.27(15) . . ?
C27 C25 C28 109.55(15) . . ?
C26 C25 C2C 113.20(15) . . ?
C27 C25 C2C 107.56(14) . . ?
C28 C25 C2C 110.84(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1 C1S Cl3 109.64(10) . . ?
Cl1 C1S Cl2 111.31(10) . . ?
Cl3 C1S Cl2 109.60(11) . . ?
Cl1 C1S H1S 108.7 . . ?
Cl3 C1S H1S 108.7 . . ?
Cl2 C1S H1S 108.7 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C21 C1 -91.52(16) . . . . ?
Cu1 O1 C21 C4 94.05(16) . . . . ?
O1 C21 C1 C20 21.3(3) . . . . ?
C4 C21 C1 C20 -163.59(16) . . . . ?
O1 C21 C1 C2 -162.79(15) . . . . ?
C4 C21 C1 C2 12.37(18) . . . . ?
C20 C1 C2 C2A -9.2(3) . . . . ?
C21 C1 C2 C2A 175.02(16) . . . . ?
C20 C1 C2 C3 168.49(16) . . . . ?
C21 C1 C2 C3 -7.33(18) . . . . ?
C1 C2 C2A C2B -175.86(17) . . . . ?
C3 C2 C2A C2B 6.9(3) . . . . ?
C2 C2A C2B C2C -2.5(3) . . . . ?
C2A C2B C2C C3B -3.4(3) . . . . ?
C2A C2B C2C C25 174.68(18) . . . . ?
C2A C2 C3 C3A -2.2(3) . . . . ?
C1 C2 C3 C3A -179.77(16) . . . . ?
C2A C2 C3 C4 177.35(16) . . . . ?
C1 C2 C3 C4 -0.26(18) . . . . ?
C4 C3 C3A C3B 175.09(18) . . . . ?
C2 C3 C3A C3B -5.5(3) . . . . ?
C3 C3A C3B C2C 5.6(3) . . . . ?
C2B C2C C3B C3A 1.2(3) . . . . ?
C25 C2C C3B C3A -177.03(18) . . . . ?
C3A C3 C4 C5 12.1(3) . . . . ?
C2 C3 C4 C5 -167.40(16) . . . . ?
C3A C3 C4 C21 -172.76(16) . . . . ?
C2 C3 C4 C21 7.72(18) . . . . ?
O1 C21 C4 C5 -22.0(3) . . . . ?
C1 C21 C4 C5 162.81(15) . . . . ?
O1 C21 C4 C3 162.63(15) . . . . ?
C1 C21 C4 C3 -12.57(18) . . . . ?
C3 C4 C5 C6 150.87(18) . . . . ?
C21 C4 C5 C6 -23.5(3) . . . . ?
C4 C5 C6 N22 -3.2(3) . . . . ?
C4 C5 C6 C7 -176.52(16) . . . . ?
C9 N22 C6 C5 -173.24(17) . . . . ?
Cu1 N22 C6 C5 12.3(3) . . . . ?
C9 N22 C6 C7 0.73(18) . . . . ?
Cu1 N22 C6 C7 -173.74(11) . . . . ?
C5 C6 C7 C8 174.07(16) . . . . ?
N22 C6 C7 C8 -0.40(19) . . . . ?
C5 C6 C7 C7A -5.7(3) . . . . ?
N22 C6 C7 C7A 179.85(16) . . . . ?
C6 C7 C8 C9 -0.08(18) . . . . ?
C7A C7 C8 C9 179.66(17) . . . . ?
C6 C7 C8 C8A 176.99(16) . . . . ?
C7A C7 C8 C8A -3.3(3) . . . . ?
C7 C8 C8A C8B -96.1(2) . . . . ?
C9 C8 C8A C8B 80.4(2) . . . . ?
C6 N22 C9 C10 -179.78(15) . . . . ?
Cu1 N22 C9 C10 -4.7(2) . . . . ?
C6 N22 C9 C8 -0.79(18) . . . . ?
Cu1 N22 C9 C8 174.32(10) . . . . ?
C7 C8 C9 N22 0.56(19) . . . . ?
C8A C8 C9 N22 -176.63(15) . . . . ?
C7 C8 C9 C10 179.57(16) . . . . ?
C8A C8 C9 C10 2.4(3) . . . . ?
N22 C9 C10 C11 0.5(3) . . . . ?
C8 C9 C10 C11 -178.41(16) . . . . ?
C14 N23 C11 C10 178.40(15) . . . . ?
Cu1 N23 C11 C10 9.6(2) . . . . ?
C14 N23 C11 C12 -0.04(18) . . . . ?
Cu1 N23 C11 C12 -168.87(11) . . . . ?
C9 C10 C11 N23 -2.8(3) . . . . ?
C9 C10 C11 C12 175.36(16) . . . . ?
N23 C11 C12 C13 -0.27(19) . . . . ?
C10 C11 C12 C13 -178.68(16) . . . . ?
N23 C11 C12 C12A 172.07(15) . . . . ?
C10 C11 C12 C12A -6.3(3) . . . . ?
C13 C12 C12A C12B 99.4(2) . . . . ?
C11 C12 C12A C12B -71.3(2) . . . . ?
C11 C12 C13 C14 0.45(18) . . . . ?
C12A C12 C13 C14 -171.42(16) . . . . ?
C11 C12 C13 C13A 175.48(16) . . . . ?
C12A C12 C13 C13A 3.6(3) . . . . ?
C12 C13 C13A C13B -85.7(2) . . . . ?
C14 C13 C13A C13B 88.5(2) . . . . ?
C11 N23 C14 C15 -177.93(16) . . . . ?
Cu1 N23 C14 C15 -9.2(2) . . . . ?
C11 N23 C14 C13 0.32(18) . . . . ?
Cu1 N23 C14 C13 169.06(11) . . . . ?
C12 C13 C14 N23 -0.50(19) . . . . ?
C13A C13 C14 N23 -175.69(16) . . . . ?
C12 C13 C14 C15 177.71(16) . . . . ?
C13A C13 C14 C15 2.5(3) . . . . ?
N23 C14 C15 C16 -0.9(3) . . . . ?
C13 C14 C15 C16 -178.82(16) . . . . ?
C19 N24 C16 C15 -175.83(16) . . . . ?
Cu1 N24 C16 C15 8.9(2) . . . . ?
C19 N24 C16 C17 1.91(18) . . . . ?
Cu1 N24 C16 C17 -173.34(11) . . . . ?
C14 C15 C16 N24 0.5(3) . . . . ?
C14 C15 C16 C17 -176.91(16) . . . . ?
N24 C16 C17 C18 -2.9(2) . . . . ?
C15 C16 C17 C18 174.85(16) . . . . ?
N24 C16 C17 C17A 171.94(16) . . . . ?
C15 C16 C17 C17A -10.3(3) . . . . ?
C18 C17 C17A C17B 93.3(2) . . . . ?
C16 C17 C17A C17B -80.4(2) . . . . ?
C16 C17 C18 C19 2.61(19) . . . . ?
C17A C17 C18 C19 -172.00(17) . . . . ?
C16 C17 C18 C18A 178.88(17) . . . . ?
C17A C17 C18 C18A 4.3(3) . . . . ?
C16 N24 C19 C20 177.09(17) . . . . ?
Cu1 N24 C19 C20 -8.2(3) . . . . ?
C16 N24 C19 C18 -0.26(18) . . . . ?
Cu1 N24 C19 C18 174.40(12) . . . . ?
C17 C18 C19 C20 -179.09(16) . . . . ?
C18A C18 C19 C20 4.5(3) . . . . ?
C17 C18 C19 N24 -1.56(19) . . . . ?
C18A C18 C19 N24 -177.95(16) . . . . ?
N24 C19 C20 C1 6.0(3) . . . . ?
C18 C19 C20 C1 -176.98(17) . . . . ?
C21 C1 C20 C19 19.7(3) . . . . ?
C2 C1 C20 C19 -155.38(18) . . . . ?
C2B C2C C25 C26 7.4(2) . . . . ?
C3B C2C C25 C26 -174.33(16) . . . . ?
C2B C2C C25 C27 -112.29(18) . . . . ?
C3B C2C C25 C27 66.0(2) . . . . ?
C2B C2C C25 C28 127.97(17) . . . . ?
C3B C2C C25 C28 -53.8(2) . . . . ?


# END of CIF
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1496225'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_date             2016-07-26T15:53:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#==========================================================

# CHEMICAL DATA
_chemical_name_systematic        
'[2³-tert-Butyl-8,12,13,17-tetraethyl-7,18-dimethyl-21-oxyazuliporphyrinato]palladium(ii)'

_chemical_formula_moiety         'C40 H43 N3 O Pd'
_chemical_formula_sum            'C40 H43 N3 O Pd'
_chemical_formula_weight         688.17

#==========================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_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.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5534(7)
_cell_length_b                   12.8890(8)
_cell_length_c                   13.1228(8)
_cell_angle_alpha                94.893(4)
_cell_angle_beta                 114.886(3)
_cell_angle_gamma                110.418(3)
_cell_volume                     1598.20(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.1
_cell_measurement_temperature    100(2)
_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.015
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_process_details   'Apex2 v2014.7-1 (Bruker, 2014)'
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.991

#==========================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_details      
;
A total of 3672 frames were collected.  
The total exposure time was 30.60 hours.
;
_diffrn_reflns_number            64514
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_theta_min         1.752
_diffrn_reflns_theta_max         32.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==========================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom

#==========================================================

# REFINEMENT DATA

_refine_special_details          
;
All non-H atoms were refined anisotropically.  
All H atoms were included in the refinement 
in the 
riding-model approximation  
(C--H = 0.95, 0.98, and 0.99 Å for 
Ar--H, CH₃, and CH₂; 
Uiso(H) = 1.2Ueq(C) 
except for methyl groups, where 
Uiso(H) = 1.5Ueq(C)).
;

_reflns_number_total             10801
_reflns_number_gt                8910
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_ref         0.0957
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         10801
_refine_ls_number_parameters     618
_refine_ls_number_restraints     39
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+1.6280P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 & SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#==========================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O25 0.20718(15) 0.08616(12) 0.32816(12) 0.0194(3) Uani d 1 . . O
Pd1 0.33024(2) 0.24648(2) 0.43233(2) 0.01957(5) Uani d 1 . . Pd
C21 0.1181(2) 0.11068(17) 0.24528(17) 0.0179(3) Uani d 1 . . C
N22 0.43915(17) 0.27045(15) 0.34378(16) 0.0216(3) Uani d 1 . . N
N24 0.1992(2) 0.22286(18) 0.50018(15) 0.0254(4) Uani d 1 . . N
C1 -0.0117(2) 0.10439(17) 0.23469(17) 0.0180(3) Uani d 1 . . C
C2 -0.0936(2) 0.10721(16) 0.11877(16) 0.0170(3) Uani d 1 . . C
C2A -0.2285(2) 0.10269(18) 0.07080(17) 0.0210(4) Uani d 1 . . C
H2A -0.2667 0.0984 0.1226 0.025 Uiso calc 1 . . H
C2B -0.3168(2) 0.10346(19) -0.04110(18) 0.0222(4) Uani d 1 . . C
H2B -0.4063 0.0974 -0.0534 0.027 Uiso calc 1 . . H
C2C -0.2963(2) 0.11169(18) -0.13849(17) 0.0206(4) Uani d 1 . . C
C3 -0.0059(2) 0.12396(16) 0.06155(17) 0.0173(3) Uani d 1 . . C
C3A -0.0447(2) 0.13203(17) -0.05257(17) 0.0198(4) Uani d 1 . . C
H3A 0.0272 0.1455 -0.0739 0.024 Uiso calc 1 . . H
C3B -0.1715(2) 0.12355(18) -0.13972(17) 0.0218(4) Uani d 1 . . C
H3B -0.1744 0.1262 -0.2128 0.026 Uiso calc 1 . . H
C4 0.1276(2) 0.13279(17) 0.14381(17) 0.0181(3) Uani d 1 . . C
C5 0.2532(2) 0.16428(17) 0.13603(19) 0.0206(4) Uani d 1 . . C
H5 0.2418 0.1429 0.0601 0.025 Uiso calc 1 . . H
C6 0.3902(2) 0.22231(18) 0.2255(2) 0.0219(4) Uani d 1 . . C
C7 0.5053(12) 0.2610(11) 0.1910(7) 0.0180(16) Uani d 0.557(5) A 1 C
C31 0.4927(9) 0.2252(8) 0.0759(6) 0.0230(13) Uani d 0.557(5) A 1 C
H31A 0.5866 0.2549 0.0823 0.034 Uiso calc 0.557(5) A 1 H
H31B 0.4347 0.2559 0.0203 0.034 Uiso calc 0.557(5) A 1 H
H31C 0.4483 0.141 0.0484 0.034 Uiso calc 0.557(5) A 1 H
C8 0.6196(10) 0.3357(13) 0.2894(8) 0.0214(18) Uani d 0.557(5) A 1 C
C32 0.7669(7) 0.4045(7) 0.3092(5) 0.0229(12) Uani d 0.557(5) A 1 C
H32A 0.8031 0.4841 0.3556 0.027 Uiso calc 0.557(5) A 1 H
H32B 0.7632 0.408 0.2329 0.027 Uiso calc 0.557(5) A 1 H
C33 0.8682(8) 0.3526(8) 0.3727(6) 0.0328(15) Uani d 0.557(5) A 1 C
H33A 0.962 0.3999 0.3836 0.049 Uiso calc 0.557(5) A 1 H
H33B 0.8738 0.3504 0.4491 0.049 Uiso calc 0.557(5) A 1 H
H33C 0.8339 0.2743 0.3263 0.049 Uiso calc 0.557(5) A 1 H
C9 0.5781(11) 0.3439(10) 0.3794(8) 0.0148(14) Uani d 0.557(5) A 1 C
C10 0.6643(10) 0.4198(10) 0.4906(8) 0.0169(13) Uani d 0.557(5) A 1 C
H10 0.7605 0.4629 0.5121 0.02 Uiso calc 0.557(5) A 1 H
N23 0.4902(8) 0.3859(8) 0.5580(7) 0.0134(11) Uani d 0.557(5) A 1 N
C11 0.6239(7) 0.4387(8) 0.5724(6) 0.0147(14) Uani d 0.557(5) A 1 C
C12 0.7156(7) 0.5162(7) 0.6918(6) 0.0186(11) Uani d 0.557(5) A 1 C
C34 0.8706(6) 0.5895(5) 0.7398(5) 0.0285(12) Uani d 0.557(5) A 1 C
H34A 0.9023 0.6544 0.8059 0.034 Uiso calc 0.557(5) A 1 H
H34B 0.8856 0.6223 0.6785 0.034 Uiso calc 0.557(5) A 1 H
C35 0.9611(8) 0.5233(9) 0.7819(7) 0.0435(18) Uani d 0.557(5) A 1 C
H35A 1.0605 0.5754 0.8121 0.065 Uiso calc 0.557(5) A 1 H
H35B 0.9487 0.4922 0.844 0.065 Uiso calc 0.557(5) A 1 H
H35C 0.932 0.46 0.7166 0.065 Uiso calc 0.557(5) A 1 H
C7A 0.5172(16) 0.2656(16) 0.2200(9) 0.020(2) Uani d 0.443(5) A 2 C
C31A 0.5191(12) 0.2274(13) 0.1102(7) 0.031(2) Uani d 0.443(5) A 2 C
H31D 0.452 0.2443 0.0458 0.046 Uiso calc 0.443(5) A 2 H
H31E 0.4925 0.1445 0.0923 0.046 Uiso calc 0.443(5) A 2 H
H31F 0.6141 0.2685 0.1205 0.046 Uiso calc 0.443(5) A 2 H
C8A 0.6276(11) 0.3426(16) 0.3198(9) 0.019(2) Uani d 0.443(5) A 2 C
C32A 0.7777(9) 0.4100(9) 0.3486(7) 0.0245(16) Uani d 0.443(5) A 2 C
H32C 0.8122 0.4889 0.3959 0.029 Uiso calc 0.443(5) A 2 H
H32D 0.781 0.4161 0.275 0.029 Uiso calc 0.443(5) A 2 H
C33A 0.8765(11) 0.3578(10) 0.4149(7) 0.0300(17) Uani d 0.443(5) A 2 C
H33D 0.9723 0.4062 0.4307 0.045 Uiso calc 0.443(5) A 2 H
H33E 0.8761 0.3533 0.489 0.045 Uiso calc 0.443(5) A 2 H
H33F 0.8448 0.2804 0.3679 0.045 Uiso calc 0.443(5) A 2 H
C9A 0.5767(17) 0.3466(16) 0.4047(11) 0.021(2) Uani d 0.443(5) A 2 C
C10A 0.6524(13) 0.4238(12) 0.5159(9) 0.018(2) Uani d 0.443(5) A 2 C
H10A 0.748 0.473 0.5405 0.021 Uiso calc 0.443(5) A 2 H
N23A 0.4704(12) 0.3740(11) 0.5748(10) 0.0172(16) Uani d 0.443(5) A 2 N
C11A 0.6046(11) 0.4364(11) 0.5935(9) 0.0189(18) Uani d 0.443(5) A 2 C
C12A 0.6907(8) 0.5095(8) 0.7152(7) 0.0216(17) Uani d 0.443(5) A 2 C
C34A 0.8443(8) 0.5909(6) 0.7669(7) 0.0297(15) Uani d 0.443(5) A 2 C
H34C 0.8685 0.654 0.8314 0.036 Uiso calc 0.443(5) A 2 H
H34D 0.8591 0.6255 0.7064 0.036 Uiso calc 0.443(5) A 2 H
C35A 0.9425(11) 0.5334(10) 0.8130(9) 0.041(2) Uani d 0.443(5) A 2 C
H35D 1.0403 0.5904 0.8453 0.062 Uiso calc 0.443(5) A 2 H
H35E 0.9302 0.5006 0.8744 0.062 Uiso calc 0.443(5) A 2 H
H35F 0.9207 0.472 0.7493 0.062 Uiso calc 0.443(5) A 2 H
C13 0.6374(6) 0.5014(5) 0.7466(5) 0.0159(11) Uani d 0.557(5) A 1 C
C36 0.6845(6) 0.5529(5) 0.8715(5) 0.0255(11) Uani d 0.557(5) A 1 C
H36A 0.6112 0.5733 0.8756 0.031 Uiso calc 0.557(5) A 1 H
H36B 0.7718 0.6248 0.9025 0.031 Uiso calc 0.557(5) A 1 H
C37 0.7123(10) 0.4733(9) 0.9481(7) 0.0401(19) Uani d 0.557(5) A 1 C
H37A 0.7427 0.5116 1.0285 0.06 Uiso calc 0.557(5) A 1 H
H37B 0.6257 0.4026 0.9191 0.06 Uiso calc 0.557(5) A 1 H
H37C 0.7864 0.4541 0.9461 0.06 Uiso calc 0.557(5) A 1 H
C14 0.4948(7) 0.4173(6) 0.6624(6) 0.0141(11) Uani d 0.557(5) A 1 C
C15 0.3843(7) 0.3758(5) 0.6851(5) 0.0171(12) Uani d 0.557(5) A 1 C
H15 0.4013 0.4087 0.7605 0.02 Uiso calc 0.557(5) A 1 H
C16 0.2487(7) 0.2897(5) 0.6088(7) 0.0169(11) Uani d 0.557(5) A 1 C
C13A 0.6073(9) 0.4877(8) 0.7653(7) 0.0232(16) Uani d 0.443(5) A 2 C
C36A 0.6449(9) 0.5375(7) 0.8879(6) 0.0292(15) Uani d 0.443(5) A 2 C
H36C 0.5659 0.5516 0.8877 0.035 Uiso calc 0.443(5) A 2 H
H36D 0.7287 0.6124 0.9211 0.035 Uiso calc 0.443(5) A 2 H
C37A 0.6758(12) 0.4588(10) 0.9640(9) 0.036(2) Uani d 0.443(5) A 2 C
H37D 0.6999 0.4944 1.0435 0.055 Uiso calc 0.443(5) A 2 H
H37E 0.5925 0.3851 0.9322 0.055 Uiso calc 0.443(5) A 2 H
H37F 0.7552 0.4458 0.9657 0.055 Uiso calc 0.443(5) A 2 H
C14A 0.4678(9) 0.4002(9) 0.6773(8) 0.0183(17) Uani d 0.443(5) A 2 C
C15A 0.3581(10) 0.3454(7) 0.6952(8) 0.0208(16) Uani d 0.443(5) A 2 C
H15A 0.3716 0.3699 0.7714 0.025 Uiso calc 0.443(5) A 2 H
C16A 0.2265(10) 0.2568(7) 0.6152(8) 0.0188(15) Uani d 0.443(5) A 2 C
C17 0.1317(5) 0.2520(5) 0.6345(4) 0.0182(9) Uani d 0.557(5) A 1 C
C38 0.1453(5) 0.2930(4) 0.7506(3) 0.0238(9) Uani d 0.557(5) A 1 C
H38A 0.0503 0.2734 0.7421 0.029 Uiso calc 0.557(5) A 1 H
H38B 0.1986 0.3778 0.779 0.029 Uiso calc 0.557(5) A 1 H
C39 0.2210(5) 0.2386(4) 0.8404(3) 0.0278(9) Uani d 0.557(5) A 1 C
H39A 0.2282 0.2672 0.9154 0.042 Uiso calc 0.557(5) A 1 H
H39B 0.1675 0.1547 0.8131 0.042 Uiso calc 0.557(5) A 1 H
H39C 0.3157 0.2591 0.85 0.042 Uiso calc 0.557(5) A 1 H
C18 0.0146(5) 0.1726(5) 0.5346(5) 0.0161(10) Uani d 0.557(5) A 1 C
C40 -0.1294(7) 0.1120(6) 0.5167(7) 0.0276(14) Uani d 0.557(5) A 1 C
H40A -0.1386 0.1505 0.5787 0.041 Uiso calc 0.557(5) A 1 H
H40B -0.1481 0.0322 0.5189 0.041 Uiso calc 0.557(5) A 1 H
H40C -0.1973 0.1128 0.4407 0.041 Uiso calc 0.557(5) A 1 H
C17A 0.1073(7) 0.2043(6) 0.6343(5) 0.0237(12) Uani d 0.443(5) A 2 C
C38A 0.1080(7) 0.2257(6) 0.7498(5) 0.0317(13) Uani d 0.443(5) A 2 C
H38C 0.2059 0.2556 0.8144 0.038 Uiso calc 0.443(5) A 2 H
H38D 0.0516 0.1522 0.758 0.038 Uiso calc 0.443(5) A 2 H
C39A 0.0471(7) 0.3120(5) 0.7584(5) 0.0343(14) Uani d 0.443(5) A 2 C
H39D 0.0488 0.3242 0.8339 0.051 Uiso calc 0.443(5) A 2 H
H39E 0.1038 0.3853 0.7516 0.051 Uiso calc 0.443(5) A 2 H
H39F -0.0504 0.2819 0.6952 0.051 Uiso calc 0.443(5) A 2 H
C18A -0.0048(9) 0.1319(6) 0.5292(7) 0.0245(17) Uani d 0.443(5) A 2 C
C40A -0.1516(9) 0.0685(7) 0.5052(9) 0.0267(17) Uani d 0.443(5) A 2 C
H40D -0.1521 0.0579 0.5781 0.04 Uiso calc 0.443(5) A 2 H
H40E -0.1943 -0.0069 0.4496 0.04 Uiso calc 0.443(5) A 2 H
H40F -0.2057 0.1123 0.4719 0.04 Uiso calc 0.443(5) A 2 H
C19 0.0531(2) 0.1539(2) 0.44647(18) 0.0258(4) Uani d 1 . . C
C20 -0.0416(2) 0.10527(19) 0.32866(18) 0.0215(4) Uani d 1 . . C
H20 -0.1382 0.068 0.3085 0.026 Uiso calc 1 . . H
C26 -0.4162(2) 0.1064(2) -0.25404(18) 0.0251(4) Uani d 1 . . C
C27 -0.5383(3) 0.1156(3) -0.2400(2) 0.0363(6) Uani d 1 . . C
H27A -0.6115 0.1118 -0.3157 0.055 Uiso calc 1 . . H
H27B -0.5781 0.0519 -0.2115 0.055 Uiso calc 1 . . H
H27C -0.503 0.1889 -0.184 0.055 Uiso calc 1 . . H
C28 -0.4743(2) -0.0095(2) -0.34276(18) 0.0258(4) Uani d 1 . . C
H28A -0.3976 -0.0166 -0.3526 0.039 Uiso calc 1 . . H
H28B -0.5144 -0.0728 -0.3139 0.039 Uiso calc 1 . . H
H28C -0.5477 -0.0127 -0.418 0.039 Uiso calc 1 . . H
C29 -0.3614(3) 0.2043(2) -0.3051(3) 0.0411(6) Uani d 1 . . C
H29A -0.2833 0.2003 -0.3148 0.062 Uiso calc 1 . . H
H29B -0.4378 0.1961 -0.3811 0.062 Uiso calc 1 . . H
H29C -0.3282 0.2788 -0.2517 0.062 Uiso calc 1 . . H



#==========================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O25 C21 . 1.298(2) ?
O25 Pd1 . 1.9982(14) ?
Pd1 N23A . 1.972(13) ?
Pd1 N23 . 1.994(9) ?
Pd1 N24 . 2.0092(19) ?
Pd1 N22 . 2.0123(18) ?
Pd1 C21 . 2.5114(19) ?
C21 C1 . 1.418(3) ?
C21 C4 . 1.426(3) ?
N22 C9A . 1.355(15) ?
N22 C9 . 1.387(9) ?
N22 C6 . 1.402(3) ?
N24 C16 . 1.364(8) ?
N24 C16A . 1.399(10) ?
N24 C19 . 1.407(3) ?
C1 C20 . 1.414(3) ?
C1 C2 . 1.426(3) ?
C2 C2A . 1.390(3) ?
C2 C3 . 1.468(3) ?
C2A C2B . 1.395(3) ?
C2A H2A . 0.95 ?
C2B C2C . 1.401(3) ?
C2B H2B . 0.95 ?
C2C C3B . 1.403(3) ?
C2C C26 . 1.540(3) ?
C3 C3A . 1.396(3) ?
C3 C4 . 1.418(3) ?
C3A C3B . 1.387(3) ?
C3A H3A . 0.95 ?
C3B H3B . 0.95 ?
C4 C5 . 1.415(3) ?
C5 C6 . 1.380(3) ?
C5 H5 . 0.95 ?
C6 C7A . 1.412(16) ?
C6 C7 . 1.517(11) ?
C7 C8 . 1.343(9) ?
C7 C31 . 1.471(9) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C8 C9 . 1.458(9) ?
C8 C32 . 1.512(8) ?
C32 C33 . 1.527(8) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C9 C10 . 1.390(9) ?
C10 C11 . 1.373(7) ?
C10 H10 . 0.95 ?
N23 C14 . 1.367(9) ?
N23 C11 . 1.373(8) ?
C11 C12 . 1.474(8) ?
C12 C13 . 1.349(7) ?
C12 C34 . 1.505(7) ?
C34 C35 . 1.530(9) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C7A C8A . 1.347(11) ?
C7A C31A . 1.494(11) ?
C31A H31D . 0.98 ?
C31A H31E . 0.98 ?
C31A H31F . 0.98 ?
C8A C9A . 1.467(11) ?
C8A C32A . 1.499(10) ?
C32A C33A . 1.521(10) ?
C32A H32C . 0.99 ?
C32A H32D . 0.99 ?
C33A H33D . 0.98 ?
C33A H33E . 0.98 ?
C33A H33F . 0.98 ?
C9A C10A . 1.398(11) ?
C10A C11A . 1.370(9) ?
C10A H10A . 0.95 ?
N23A C11A . 1.373(10) ?
N23A C14A . 1.375(12) ?
C11A C12A . 1.476(10) ?
C12A C13A . 1.347(9) ?
C12A C34A . 1.509(9) ?
C34A C35A . 1.514(10) ?
C34A H34C . 0.99 ?
C34A H34D . 0.99 ?
C35A H35D . 0.98 ?
C35A H35E . 0.98 ?
C35A H35F . 0.98 ?
C13 C14 . 1.459(7) ?
C13 C36 . 1.495(7) ?
C36 C37 . 1.517(9) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C14 C15 . 1.370(7) ?
C15 C16 . 1.402(8) ?
C15 H15 . 0.95 ?
C16 C17 . 1.459(8) ?
C13A C14A . 1.465(10) ?
C13A C36A . 1.494(9) ?
C36A C37A . 1.510(10) ?
C36A H36C . 0.99 ?
C36A H36D . 0.99 ?
C37A H37D . 0.98 ?
C37A H37E . 0.98 ?
C37A H37F . 0.98 ?
C14A C15A . 1.348(9) ?
C15A C16A . 1.399(10) ?
C15A H15A . 0.95 ?
C16A C17A . 1.445(11) ?
C17 C18 . 1.382(6) ?
C17 C38 . 1.493(5) ?
C38 C39 . 1.532(6) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C18 C19 . 1.433(6) ?
C18 C40 . 1.472(7) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C17A C18A . 1.373(9) ?
C17A C38A . 1.513(7) ?
C38A C39A . 1.529(8) ?
C38A H38C . 0.99 ?
C38A H38D . 0.99 ?
C39A H39D . 0.98 ?
C39A H39E . 0.98 ?
C39A H39F . 0.98 ?
C18A C40A . 1.477(10) ?
C18A C19 . 1.497(9) ?
C40A H40D . 0.98 ?
C40A H40E . 0.98 ?
C40A H40F . 0.98 ?
C19 C20 . 1.383(3) ?
C20 H20 . 0.95 ?
C26 C27 . 1.539(3) ?
C26 C28 . 1.544(3) ?
C26 C29 . 1.544(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?

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
_geom_angle_publ_flag
C21 O25 Pd1 96.96(12) . . ?
N23A Pd1 O25 159.9(3) . . ?
N23 Pd1 O25 163.6(3) . . ?
N23A Pd1 N24 86.2(3) . . ?
N23 Pd1 N24 96.7(2) . . ?
O25 Pd1 N24 88.49(7) . . ?
N23A Pd1 N22 98.8(2) . . ?
N23 Pd1 N22 88.0(2) . . ?
O25 Pd1 N22 88.84(6) . . ?
N24 Pd1 N22 171.85(7) . . ?
N23A Pd1 C21 166.5(4) . . ?
N23 Pd1 C21 164.5(3) . . ?
O25 Pd1 C21 30.88(6) . . ?
N24 Pd1 C21 86.62(7) . . ?
N22 Pd1 C21 87.14(7) . . ?
O25 C21 C1 124.95(18) . . ?
O25 C21 C4 124.61(18) . . ?
C1 C21 C4 109.94(17) . . ?
O25 C21 Pd1 52.17(9) . . ?
C1 C21 Pd1 113.91(13) . . ?
C4 C21 Pd1 113.23(13) . . ?
C9A N22 C6 115.2(4) . . ?
C9 N22 C6 101.1(4) . . ?
C9A N22 Pd1 116.1(4) . . ?
C9 N22 Pd1 130.1(4) . . ?
C6 N22 Pd1 128.57(13) . . ?
C16 N24 C19 111.7(3) . . ?
C16A N24 C19 99.5(4) . . ?
C16 N24 Pd1 118.8(3) . . ?
C16A N24 Pd1 131.0(4) . . ?
C19 N24 Pd1 129.07(14) . . ?
C20 C1 C21 123.56(18) . . ?
C20 C1 C2 129.13(18) . . ?
C21 C1 C2 107.11(17) . . ?
C2A C2 C1 126.44(18) . . ?
C2A C2 C3 125.95(18) . . ?
C1 C2 C3 107.49(16) . . ?
C2 C2A C2B 130.46(19) . . ?
C2 C2A H2A 114.8 . . ?
C2B C2A H2A 114.8 . . ?
C2A C2B C2C 131.11(19) . . ?
C2A C2B H2B 114.4 . . ?
C2C C2B H2B 114.4 . . ?
C2B C2C C3B 124.28(19) . . ?
C2B C2C C26 119.79(19) . . ?
C3B C2C C26 115.93(18) . . ?
C3A C3 C4 125.65(18) . . ?
C3A C3 C2 126.59(18) . . ?
C4 C3 C2 107.75(16) . . ?
C3B C3A C3 130.25(19) . . ?
C3B C3A H3A 114.9 . . ?
C3 C3A H3A 114.9 . . ?
C3A C3B C2C 131.11(19) . . ?
C3A C3B H3B 114.4 . . ?
C2C C3B H3B 114.4 . . ?
C5 C4 C3 129.19(18) . . ?
C5 C4 C21 123.64(18) . . ?
C3 C4 C21 107.06(16) . . ?
C6 C5 C4 127.8(2) . . ?
C6 C5 H5 116.1 . . ?
C4 C5 H5 116.1 . . ?
C5 C6 N22 128.93(18) . . ?
C5 C6 C7A 129.4(4) . . ?
N22 C6 C7A 100.9(4) . . ?
C5 C6 C7 116.9(4) . . ?
N22 C6 C7 113.0(4) . . ?
C8 C7 C31 128.6(9) . . ?
C8 C7 C6 103.8(6) . . ?
C31 C7 C6 127.6(7) . . ?
C7 C31 H31A 109.5 . . ?
C7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C8 C9 107.9(7) . . ?
C7 C8 C32 128.6(8) . . ?
C9 C8 C32 123.5(7) . . ?
C8 C32 C33 112.4(8) . . ?
C8 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C8 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N22 C9 C10 120.9(7) . . ?
N22 C9 C8 114.0(7) . . ?
C10 C9 C8 125.1(7) . . ?
C11 C10 C9 126.4(8) . . ?
C11 C10 H10 116.8 . . ?
C9 C10 H10 116.8 . . ?
C14 N23 C11 108.5(7) . . ?
C14 N23 Pd1 121.4(5) . . ?
C11 N23 Pd1 126.7(6) . . ?
N23 C11 C10 125.7(7) . . ?
N23 C11 C12 107.6(6) . . ?
C10 C11 C12 126.6(6) . . ?
C13 C12 C11 107.7(5) . . ?
C13 C12 C34 129.0(5) . . ?
C11 C12 C34 123.2(5) . . ?
C12 C34 C35 113.2(6) . . ?
C12 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C12 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C8A C7A C6 113.1(9) . . ?
C8A C7A C31A 126.5(12) . . ?
C6 C7A C31A 120.3(10) . . ?
C7A C31A H31D 109.5 . . ?
C7A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C7A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C7A C8A C9A 106.7(9) . . ?
C7A C8A C32A 129.8(10) . . ?
C9A C8A C32A 123.4(9) . . ?
C8A C32A C33A 114.0(10) . . ?
C8A C32A H32C 108.8 . . ?
C33A C32A H32C 108.8 . . ?
C8A C32A H32D 108.8 . . ?
C33A C32A H32D 108.8 . . ?
H32C C32A H32D 107.6 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
N22 C9A C10A 130.2(10) . . ?
N22 C9A C8A 103.5(8) . . ?
C10A C9A C8A 125.9(11) . . ?
C11A C10A C9A 127.4(10) . . ?
C11A C10A H10A 116.3 . . ?
C9A C10A H10A 116.3 . . ?
C11A N23A C14A 108.3(9) . . ?
C11A N23A Pd1 121.1(8) . . ?
C14A N23A Pd1 129.2(7) . . ?
C10A C11A N23A 125.4(9) . . ?
C10A C11A C12A 126.2(8) . . ?
N23A C11A C12A 108.1(8) . . ?
C13A C12A C11A 107.5(7) . . ?
C13A C12A C34A 129.4(7) . . ?
C11A C12A C34A 123.1(8) . . ?
C12A C34A C35A 113.2(7) . . ?
C12A C34A H34C 108.9 . . ?
C35A C34A H34C 108.9 . . ?
C12A C34A H34D 108.9 . . ?
C35A C34A H34D 108.9 . . ?
H34C C34A H34D 107.7 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C12 C13 C14 107.0(5) . . ?
C12 C13 C36 128.3(5) . . ?
C14 C13 C36 124.5(5) . . ?
C13 C36 C37 113.3(6) . . ?
C13 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C13 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N23 C14 C15 125.8(6) . . ?
N23 C14 C13 109.0(6) . . ?
C15 C14 C13 125.2(6) . . ?
C14 C15 C16 126.7(6) . . ?
C14 C15 H15 116.6 . . ?
C16 C15 H15 116.6 . . ?
N24 C16 C15 128.8(6) . . ?
N24 C16 C17 106.2(5) . . ?
C15 C16 C17 125.0(6) . . ?
C12A C13A C14A 107.3(6) . . ?
C12A C13A C36A 128.5(7) . . ?
C14A C13A C36A 124.2(7) . . ?
C13A C36A C37A 112.0(7) . . ?
C13A C36A H36C 109.2 . . ?
C37A C36A H36C 109.2 . . ?
C13A C36A H36D 109.2 . . ?
C37A C36A H36D 109.2 . . ?
H36C C36A H36D 107.9 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C15A C14A N23A 124.7(9) . . ?
C15A C14A C13A 126.3(8) . . ?
N23A C14A C13A 108.7(7) . . ?
C14A C15A C16A 127.8(9) . . ?
C14A C15A H15A 116.1 . . ?
C16A C15A H15A 116.1 . . ?
N24 C16A C15A 117.9(7) . . ?
N24 C16A C17A 114.9(6) . . ?
C15A C16A C17A 126.8(8) . . ?
C18 C17 C16 107.1(5) . . ?
C18 C17 C38 129.1(5) . . ?
C16 C17 C38 123.8(5) . . ?
C17 C38 C39 111.5(4) . . ?
C17 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C17 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 108 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C18 C19 109.6(4) . . ?
C17 C18 C40 127.4(5) . . ?
C19 C18 C40 122.9(5) . . ?
C18 C40 H40A 109.5 . . ?
C18 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C18 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C18A C17A C16A 107.4(6) . . ?
C18A C17A C38A 126.9(6) . . ?
C16A C17A C38A 125.7(6) . . ?
C17A C38A C39A 111.3(5) . . ?
C17A C38A H38C 109.4 . . ?
C39A C38A H38C 109.4 . . ?
C17A C38A H38D 109.4 . . ?
C39A C38A H38D 109.4 . . ?
H38C C38A H38D 108 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C17A C18A C40A 126.1(8) . . ?
C17A C18A C19 102.8(6) . . ?
C40A C18A C19 130.0(7) . . ?
C18A C40A H40D 109.5 . . ?
C18A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C18A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C20 C19 N24 128.4(2) . . ?
C20 C19 C18 124.4(3) . . ?
N24 C19 C18 104.9(3) . . ?
C20 C19 C18A 116.9(4) . . ?
N24 C19 C18A 114.7(4) . . ?
C19 C20 C1 127.70(19) . . ?
C19 C20 H20 116.2 . . ?
C1 C20 H20 116.2 . . ?
C27 C26 C2C 112.68(18) . . ?
C27 C26 C28 108.5(2) . . ?
C2C C26 C28 108.42(16) . . ?
C27 C26 C29 108.0(2) . . ?
C2C C26 C29 110.9(2) . . ?
C28 C26 C29 108.2(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O25 C21 C1 -94.77(19) . . . . ?
Pd1 O25 C21 C4 94.06(19) . . . . ?
O25 C21 C1 C20 20.2(3) . . . . ?
C4 C21 C1 C20 -167.56(19) . . . . ?
Pd1 C21 C1 C20 -39.3(2) . . . . ?
O25 C21 C1 C2 -164.58(18) . . . . ?
C4 C21 C1 C2 7.7(2) . . . . ?
Pd1 C21 C1 C2 136.00(14) . . . . ?
C20 C1 C2 C2A -5.3(3) . . . . ?
C21 C1 C2 C2A 179.83(19) . . . . ?
C20 C1 C2 C3 170.8(2) . . . . ?
C21 C1 C2 C3 -4.1(2) . . . . ?
C1 C2 C2A C2B -179.1(2) . . . . ?
C3 C2 C2A C2B 5.5(4) . . . . ?
C2 C2A C2B C2C -1.7(4) . . . . ?
C2A C2B C2C C3B -1.2(4) . . . . ?
C2A C2B C2C C26 178.1(2) . . . . ?
C2A C2 C3 C3A -3.7(3) . . . . ?
C1 C2 C3 C3A -179.83(19) . . . . ?
C2A C2 C3 C4 175.20(19) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C4 C3 C3A C3B 179.3(2) . . . . ?
C2 C3 C3A C3B -2.0(4) . . . . ?
C3 C3A C3B C2C 4.6(4) . . . . ?
C2B C2C C3B C3A -1.4(4) . . . . ?
C26 C2C C3B C3A 179.3(2) . . . . ?
C3A C3 C4 C5 8.2(3) . . . . ?
C2 C3 C4 C5 -170.7(2) . . . . ?
C3A C3 C4 C21 -175.56(19) . . . . ?
C2 C3 C4 C21 5.5(2) . . . . ?
O25 C21 C4 C5 -19.5(3) . . . . ?
C1 C21 C4 C5 168.20(19) . . . . ?
Pd1 C21 C4 C5 39.5(2) . . . . ?
O25 C21 C4 C3 164.03(18) . . . . ?
C1 C21 C4 C3 -8.3(2) . . . . ?
Pd1 C21 C4 C3 -136.95(13) . . . . ?
C3 C4 C5 C6 147.4(2) . . . . ?
C21 C4 C5 C6 -28.3(3) . . . . ?
C4 C5 C6 N22 -4.4(4) . . . . ?
C4 C5 C6 C7A -172.7(11) . . . . ?
C4 C5 C6 C7 -171.1(7) . . . . ?
C9A N22 C6 C5 -163.9(10) . . . . ?
C9 N22 C6 C5 -162.8(7) . . . . ?
Pd1 N22 C6 C5 13.2(3) . . . . ?
C9A N22 C6 C7A 6.9(13) . . . . ?
Pd1 N22 C6 C7A -176.0(8) . . . . ?
C9 N22 C6 C7 4.4(9) . . . . ?
Pd1 N22 C6 C7 -179.7(6) . . . . ?
C5 C6 C7 C8 166.2(10) . . . . ?
N22 C6 C7 C8 -2.6(13) . . . . ?
C5 C6 C7 C31 -13.2(15) . . . . ?
N22 C6 C7 C31 178.0(10) . . . . ?
C31 C7 C8 C9 179.0(13) . . . . ?
C6 C7 C8 C9 -0.4(16) . . . . ?
C31 C7 C8 C32 0(3) . . . . ?
C6 C7 C8 C32 -179.0(13) . . . . ?
C7 C8 C32 C33 -102.1(17) . . . . ?
C9 C8 C32 C33 79.5(15) . . . . ?
C6 N22 C9 C10 173.1(12) . . . . ?
Pd1 N22 C9 C10 -2.8(17) . . . . ?
C6 N22 C9 C8 -4.7(12) . . . . ?
Pd1 N22 C9 C8 179.4(8) . . . . ?
C7 C8 C9 N22 3.4(18) . . . . ?
C32 C8 C9 N22 -178.0(12) . . . . ?
C7 C8 C9 C10 -174.3(15) . . . . ?
C32 C8 C9 C10 4(2) . . . . ?
N22 C9 C10 C11 -5(2) . . . . ?
C8 C9 C10 C11 172.1(12) . . . . ?
C14 N23 C11 C10 173.4(9) . . . . ?
Pd1 N23 C11 C10 14.1(14) . . . . ?
C14 N23 C11 C12 -5.1(11) . . . . ?
Pd1 N23 C11 C12 -164.4(7) . . . . ?
C9 C10 C11 N23 -0.4(18) . . . . ?
C9 C10 C11 C12 177.8(13) . . . . ?
N23 C11 C12 C13 4.1(10) . . . . ?
C10 C11 C12 C13 -174.4(9) . . . . ?
N23 C11 C12 C34 -179.8(8) . . . . ?
C10 C11 C12 C34 1.7(14) . . . . ?
C13 C12 C34 C35 94.6(9) . . . . ?
C11 C12 C34 C35 -80.6(9) . . . . ?
C5 C6 C7A C8A 163.7(12) . . . . ?
N22 C6 C7A C8A -7.0(17) . . . . ?
C5 C6 C7A C31A -15(2) . . . . ?
N22 C6 C7A C31A 174.3(13) . . . . ?
C6 C7A C8A C9A 5(2) . . . . ?
C31A C7A C8A C9A -176.6(17) . . . . ?
C6 C7A C8A C32A -178.3(15) . . . . ?
C31A C7A C8A C32A 0(3) . . . . ?
C7A C8A C32A C33A -98(2) . . . . ?
C9A C8A C32A C33A 78.3(19) . . . . ?
C6 N22 C9A C10A 167.8(17) . . . . ?
Pd1 N22 C9A C10A -10(2) . . . . ?
C6 N22 C9A C8A -4.3(16) . . . . ?
Pd1 N22 C9A C8A 178.2(10) . . . . ?
C7A C8A C9A N22 0(2) . . . . ?
C32A C8A C9A N22 -177.5(15) . . . . ?
C7A C8A C9A C10A -173(2) . . . . ?
C32A C8A C9A C10A 10(3) . . . . ?
N22 C9A C10A C11A 3(3) . . . . ?
C8A C9A C10A C11A 174.0(16) . . . . ?
C9A C10A C11A N23A 0(2) . . . . ?
C9A C10A C11A C12A 172.8(17) . . . . ?
C14A N23A C11A C10A 172.1(12) . . . . ?
Pd1 N23A C11A C10A 4.6(18) . . . . ?
C14A N23A C11A C12A -1.9(15) . . . . ?
Pd1 N23A C11A C12A -169.4(8) . . . . ?
C10A C11A C12A C13A -173.1(11) . . . . ?
N23A C11A C12A C13A 0.8(13) . . . . ?
C10A C11A C12A C34A 6.6(17) . . . . ?
N23A C11A C12A C34A -179.5(10) . . . . ?
C13A C12A C34A C35A 95.1(11) . . . . ?
C11A C12A C34A C35A -84.6(11) . . . . ?
C11 C12 C13 C14 -1.5(8) . . . . ?
C34 C12 C13 C14 -177.3(8) . . . . ?
C11 C12 C13 C36 174.6(7) . . . . ?
C34 C12 C13 C36 -1.2(12) . . . . ?
C12 C13 C36 C37 -97.3(8) . . . . ?
C14 C13 C36 C37 78.1(8) . . . . ?
C11 N23 C14 C15 -175.0(9) . . . . ?
Pd1 N23 C14 C15 -14.4(14) . . . . ?
C11 N23 C14 C13 4.3(11) . . . . ?
Pd1 N23 C14 C13 164.9(6) . . . . ?
C12 C13 C14 N23 -1.6(9) . . . . ?
C36 C13 C14 N23 -177.9(7) . . . . ?
C12 C13 C14 C15 177.7(8) . . . . ?
C36 C13 C14 C15 1.4(12) . . . . ?
N23 C14 C15 C16 3.6(14) . . . . ?
C13 C14 C15 C16 -175.6(7) . . . . ?
C19 N24 C16 C15 -174.2(6) . . . . ?
Pd1 N24 C16 C15 -1.0(8) . . . . ?
C19 N24 C16 C17 7.5(5) . . . . ?
Pd1 N24 C16 C17 -179.3(3) . . . . ?
C14 C15 C16 N24 5.3(12) . . . . ?
C14 C15 C16 C17 -176.7(7) . . . . ?
C11A C12A C13A C14A 0.5(11) . . . . ?
C34A C12A C13A C14A -179.2(10) . . . . ?
C11A C12A C13A C36A 178.6(10) . . . . ?
C34A C12A C13A C36A -1.1(15) . . . . ?
C12A C13A C36A C37A -97.9(10) . . . . ?
C14A C13A C36A C37A 79.9(12) . . . . ?
C11A N23A C14A C15A -172.0(11) . . . . ?
Pd1 N23A C14A C15A -6(2) . . . . ?
C11A N23A C14A C13A 2.2(15) . . . . ?
Pd1 N23A C14A C13A 168.4(9) . . . . ?
C12A C13A C14A C15A 172.4(11) . . . . ?
C36A C13A C14A C15A -5.8(17) . . . . ?
C12A C13A C14A N23A -1.7(12) . . . . ?
C36A C13A C14A N23A -179.9(10) . . . . ?
N23A C14A C15A C16A -2.6(19) . . . . ?
C13A C14A C15A C16A -175.8(10) . . . . ?
C19 N24 C16A C15A -168.1(7) . . . . ?
Pd1 N24 C16A C15A 19.0(10) . . . . ?
C19 N24 C16A C17A 4.9(7) . . . . ?
Pd1 N24 C16A C17A -168.0(4) . . . . ?
C14A C15A C16A N24 -3.7(15) . . . . ?
C14A C15A C16A C17A -175.8(10) . . . . ?
N24 C16 C17 C18 -6.0(6) . . . . ?
C15 C16 C17 C18 175.6(6) . . . . ?
N24 C16 C17 C38 172.3(4) . . . . ?
C15 C16 C17 C38 -6.1(9) . . . . ?
C18 C17 C38 C39 103.7(6) . . . . ?
C16 C17 C38 C39 -74.2(6) . . . . ?
C16 C17 C18 C19 2.4(5) . . . . ?
C38 C17 C18 C19 -175.8(4) . . . . ?
C16 C17 C18 C40 -178.8(6) . . . . ?
C38 C17 C18 C40 3.0(9) . . . . ?
N24 C16A C17A C18A 0.2(9) . . . . ?
C15A C16A C17A C18A 172.5(8) . . . . ?
N24 C16A C17A C38A 179.9(6) . . . . ?
C15A C16A C17A C38A -7.8(12) . . . . ?
C18A C17A C38A C39A -81.1(8) . . . . ?
C16A C17A C38A C39A 99.2(8) . . . . ?
C16A C17A C18A C40A -174.0(7) . . . . ?
C38A C17A C18A C40A 6.3(11) . . . . ?
C16A C17A C18A C19 -5.0(7) . . . . ?
C38A C17A C18A C19 175.3(6) . . . . ?
C16 N24 C19 C20 156.9(4) . . . . ?
C16A N24 C19 C20 171.5(4) . . . . ?
Pd1 N24 C19 C20 -15.4(4) . . . . ?
C16 N24 C19 C18 -6.0(4) . . . . ?
Pd1 N24 C19 C18 -178.4(3) . . . . ?
C16A N24 C19 C18A -8.3(5) . . . . ?
Pd1 N24 C19 C18A 164.8(3) . . . . ?
C17 C18 C19 C20 -161.8(3) . . . . ?
C40 C18 C19 C20 19.3(7) . . . . ?
C17 C18 C19 N24 2.0(4) . . . . ?
C40 C18 C19 N24 -176.9(5) . . . . ?
C17A C18A C19 C20 -171.0(4) . . . . ?
C40A C18A C19 C20 -2.6(9) . . . . ?
C17A C18A C19 N24 8.8(6) . . . . ?
C40A C18A C19 N24 177.3(6) . . . . ?
N24 C19 C20 C1 6.5(4) . . . . ?
C18 C19 C20 C1 166.4(3) . . . . ?
C18A C19 C20 C1 -173.7(4) . . . . ?
C21 C1 C20 C19 26.9(4) . . . . ?
C2 C1 C20 C19 -147.2(2) . . . . ?
C2B C2C C26 C27 11.1(3) . . . . ?
C3B C2C C26 C27 -169.6(2) . . . . ?
C2B C2C C26 C28 -109.1(2) . . . . ?
C3B C2C C26 C28 70.3(2) . . . . ?
C2B C2C C26 C29 132.3(2) . . . . ?
C3B C2C C26 C29 -48.4(3) . . . . ?


# END of CIF
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
