# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cc1exp17
_database_code_depnum_ccdc_archive 'CCDC 1951499'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;University Aix Marseille
France
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;
_audit_creation_date             2018-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H42 N4 O6'
_chemical_formula_sum            'C45 H42 N4 O6'
_chemical_formula_weight         734.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c43 h42 n6 o10 Zn1'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.02810(10)
_cell_length_b                   18.2669(2)
_cell_length_c                   20.2604(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.4730(10)
_cell_angle_gamma                90
_cell_volume                     3670.84(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14998
_cell_measurement_temperature    253.00(10)
_cell_measurement_theta_max      70.9760
_cell_measurement_theta_min      4.3890
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34483
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.046
_diffrn_reflns_theta_min         3.274
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      253.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -34.00   1.00    2.00    --  -41.07 -57.00  90.00   66
  2  ω   -109.00 -11.00   1.00    2.00    --  -41.07 -77.00 -30.00   98
  3  ω    -64.00 -18.00   1.00    2.00    --  -41.07 -57.00 150.00   46
  4  ω    -62.00  32.00   1.00    2.00    --  -41.07  38.00 -90.00   94
  5  ω    -60.00  -8.00   1.00    2.00    --  -41.07 -77.00 150.00   52
  6  ω     43.00  79.00   1.00    2.00    --   41.07 -99.00 -90.00   36
  7  ω     45.00  79.00   1.00    2.00    --   41.07 -99.00 -30.00   34
  8  ω     25.00  52.00   1.00    2.00    --   41.07  38.00  90.00   27
  9  ω      9.00  34.00   1.00    2.00    --   41.07  77.00-180.00   25
 10  ω    142.00 168.00   1.00   10.00    --  101.41  77.00  90.00   26
 11  ω     72.00  99.00   1.00   10.00    --  101.41  61.00  90.00   27
 12  ω     72.00  98.00   1.00   10.00    --  101.41  61.00  60.00   26
 13  ω     69.00  95.00   1.00   10.00    --  101.41  77.00 120.00   26
 14  ω    153.00 178.00   1.00   10.00    --  101.41  77.00 120.00   25
 15  ω     69.00  95.00   1.00   10.00    --  101.41  77.00  90.00   26
 16  ω     76.00 102.00   1.00   10.00    --  101.41  45.00 150.00   26
 17  ω     70.00 177.00   1.00   10.00    --  101.41  77.00  30.00  107
 18  ω     24.00  58.00   1.00   10.00    --  101.41 -94.00  90.00   34
 19  ω     72.00  99.00   1.00   10.00    --  101.41  61.00 150.00   27
 20  ω     72.00  98.00   1.00   10.00    --  101.41  61.00 120.00   26
 21  ω     84.00 109.00   1.00   10.00    --  101.41 -94.00  90.00   25
 22  ω     69.00  95.00   1.00   10.00    --  101.41  77.00  60.00   26
 23  ω     21.00 101.00   1.00   10.00    --  101.41 -94.00-180.00   80
 24  ω     69.00  95.00   1.00   10.00    --  101.41  77.00-180.00   26
 25  ω    119.00 174.00   1.00   10.00    --  101.41  77.00-180.00   55
 26  ω    104.00 174.00   1.00   10.00    --  101.41  77.00 150.00   70
 27  ω     95.00 120.00   1.00   10.00    --  101.41 125.00 -90.00   25
 28  ω     77.00 168.00   1.00   10.00    --  101.41  45.00 120.00   91
 29  ω     77.00 104.00   1.00   10.00    --  101.41  45.00-180.00   27
 30  ω     69.00  95.00   1.00   10.00    --  101.41  77.00 150.00   26
 31  ω     72.00  98.00   1.00   10.00    --  101.41  61.00-180.00   26
 32  ω     95.00 168.00   1.00   10.00    --  101.41 125.00-120.00   73
 33  ω     77.00 102.00   1.00   10.00    --  101.41  45.00-150.00   25
 34  ω     72.00  99.00   1.00   10.00    --  101.41  61.00-150.00   27
 35  ω    125.00 173.00   1.00   10.00    --  101.41  64.00  61.12   48
 36  ω     73.00 100.00   1.00   10.00    --  101.41  64.00  61.12   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0210565000
_diffrn_orient_matrix_UB_12      0.0143764000
_diffrn_orient_matrix_UB_13      -0.0757318000
_diffrn_orient_matrix_UB_21      0.1485544000
_diffrn_orient_matrix_UB_22      -0.0197180000
_diffrn_orient_matrix_UB_23      -0.0023924000
_diffrn_orient_matrix_UB_31      -0.0400184000
_diffrn_orient_matrix_UB_32      -0.0807649000
_diffrn_orient_matrix_UB_33      -0.0128998000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6122
_reflns_number_total             7044
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.041
_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)+(0.0681P)²+1.3774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) = Uanis(O1)
Uanis(O8) = Uanis(O2)
Uanis(C49) = Uanis(C8)
Uanis(C50) = Uanis(C9)
Uanis(C51) = Uanis(C10)
Uanis(C11) = Uanis(C46)
Uanis(C12) = Uanis(C47)
Uanis(C48) = Uanis(C13)
3. Others
 Fixed Sof: O1(0.9) O2(0.9) O7(0.1) O8(0.1) H7AA(0.9) H7AB(0.9) H7BC(0.1)
 H7BD(0.1) C11(0.9) C10(0.9) C9(0.9) H9(0.9) C8(0.9) C13(0.9) C12(0.9) H12(0.9)
 H14A(0.9) H14B(0.9) H14C(0.9) H14D(0.1) H14E(0.1) H14F(0.1) H15A(0.9)
 H15B(0.9) H15C(0.1) H15D(0.1) H44A(0.9) H44B(0.9) H44C(0.1) H44D(0.1) C46(0.1)
 C51(0.1) C50(0.1) H50(0.1) C49(0.1) C48(0.1) C47(0.1) H47(0.1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7AA,H7AB), C7(H7BC,H7BD), C15(H15A,H15B), C15(H15C,H15D),
 C23(H23A,H23B), C29(H29A,H29B), C30(H30A,H30B), C36(H36A,H36B), C44(H44A,H44B),
  C44(H44C,H44D), C45(H45A,H45B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C12(H12), C18(H18), C21(H21), C25(H25),
 C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C38(H38), C40(H40), C50(H50),
  C47(H47)
4.c Fitted hexagon refined as free rotating group:
 C11(C10,C9,C8,C13,C12), C46(C51,C50,C49,C48,C47)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C14(H14D,H14E,H14F), C22(H22A,H22B,H22C), C43(H43A,H43B,
 H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.91899(13) 0.58332(8) 0.70416(7) 0.0435(3) Uani 0.9 1 d . . P A 1
O2 O 0.68768(15) 0.50708(8) 0.64852(8) 0.0490(3) Uani 0.9 1 d . . P A 1
O3 O 0.62207(13) 1.00314(6) 0.63774(7) 0.0455(3) Uani 1 1 d . . . . .
O4 O 0.85098(13) 0.94145(7) 0.70460(7) 0.0502(3) Uani 1 1 d . . . . .
O5 O 0.12306(12) 0.69304(7) 0.44680(6) 0.0465(3) Uani 1 1 d . . . . .
O6 O 0.12595(12) 0.83301(7) 0.43600(7) 0.0488(3) Uani 1 1 d . . . . .
O7 O 0.8302(12) 0.5510(7) 0.6946(6) 0.0435(3) Uani 0.1 1 d . . P A 2
O8 O 0.6234(14) 0.4849(7) 0.6119(7) 0.0490(3) Uani 0.1 1 d . . P A 2
N1 N 0.39427(14) 0.68423(8) 0.69847(7) 0.0388(3) Uani 1 1 d . . . . .
N2 N 0.65918(15) 0.65044(8) 0.76754(7) 0.0408(3) Uani 1 1 d . . . . .
N3 N 0.47243(14) 0.85637(8) 0.66759(7) 0.0368(3) Uani 1 1 d . . . . .
N4 N 0.17985(13) 0.63826(8) 0.57424(7) 0.0386(3) Uani 1 1 d . . . . .
C1 C 0.44626(18) 0.71402(11) 0.76394(8) 0.0443(4) Uani 1 1 d . . . . .
H1A H 0.412075 0.684799 0.798405 0.053 Uiso 1 1 calc R . . . .
H1B H 0.413388 0.764238 0.767054 0.053 Uiso 1 1 calc R . . . .
C2 C 0.59848(18) 0.71407(10) 0.77668(8) 0.0395(4) Uani 1 1 d . . . . .
C3 C 0.6695(2) 0.77661(10) 0.79821(9) 0.0451(4) Uani 1 1 d . . . . .
H3 H 0.624288 0.821128 0.802072 0.054 Uiso 1 1 calc R . . . .
C4 C 0.8084(2) 0.77252(11) 0.81400(10) 0.0510(5) Uani 1 1 d . . . . .
H4 H 0.858420 0.813590 0.831137 0.061 Uiso 1 1 calc R . . . .
C5 C 0.87198(19) 0.70792(12) 0.80434(9) 0.0495(4) Uani 1 1 d . . . . .
H5 H 0.966259 0.703907 0.814246 0.059 Uiso 1 1 calc R . . . .
C6 C 0.79361(18) 0.64824(10) 0.77947(8) 0.0433(4) Uani 1 1 d . . . . .
C7 C 0.8572(2) 0.57738(11) 0.76311(9) 0.0510(5) Uani 1 1 d . . . . .
H7AA H 0.925306 0.562989 0.800630 0.061 Uiso 0.9 1 calc R . P A 1
H7AB H 0.788134 0.539034 0.756788 0.061 Uiso 0.9 1 calc R . P A 1
H7BC H 0.955050 0.582489 0.775065 0.061 Uiso 0.1 1 calc R . P A 2
H7BD H 0.828151 0.539366 0.792031 0.061 Uiso 0.1 1 calc R . P A 2
C11 C 0.69474(14) 0.65620(7) 0.52648(5) 0.0322(4) Uani 0.9 1 d . . P A 1
C10 C 0.81058(16) 0.69281(7) 0.55496(6) 0.0328(4) Uani 0.9 1 d G . P A 1
C9 C 0.88165(12) 0.66858(7) 0.61509(6) 0.0353(4) Uani 0.9 1 d G . P A 1
H9 H 0.959992 0.693332 0.634359 0.042 Uiso 0.9 1 calc R . P A 1
C8 C 0.83689(12) 0.60775(7) 0.64673(5) 0.0358(4) Uani 0.9 1 d G . P A 1
C13 C 0.72105(13) 0.57114(6) 0.61825(6) 0.0362(4) Uani 0.9 1 d G . P A 1
C12 C 0.64997(11) 0.59537(6) 0.55812(6) 0.0360(4) Uani 0.9 1 d G . P A 1
H12 H 0.571633 0.570618 0.538851 0.043 Uiso 0.9 1 calc R . P A 1
C14 C 0.5484(2) 0.49623(13) 0.65011(12) 0.0634(6) Uani 1 1 d . . . . .
H14A H 0.503784 0.483912 0.605726 0.095 Uiso 0.9 1 calc GR . P A 1
H14B H 0.509528 0.540757 0.665117 0.095 Uiso 0.9 1 calc GR . P A 1
H14C H 0.536492 0.456607 0.680568 0.095 Uiso 0.9 1 calc GR . P A 1
H14D H 0.465576 0.516958 0.626787 0.095 Uiso 0.1 1 calc GR . P A 2
H14E H 0.589153 0.530418 0.683812 0.095 Uiso 0.1 1 calc GR . P A 2
H14F H 0.528564 0.450692 0.671281 0.095 Uiso 0.1 1 calc GR . P A 2
C15 C 0.86480(16) 0.76056(9) 0.52479(9) 0.0370(4) Uani 1 1 d . . . . .
H15A H 0.844164 0.758177 0.476026 0.044 Uiso 0.9 1 calc R . P A 1
H15B H 0.963001 0.762546 0.536987 0.044 Uiso 0.9 1 calc R . P A 1
H15C H 0.961360 0.759745 0.542058 0.044 Uiso 0.1 1 calc R . P A 2
H15D H 0.855020 0.761954 0.475956 0.044 Uiso 0.1 1 calc R . P A 2
C16 C 0.80208(15) 0.82909(9) 0.54972(8) 0.0340(3) Uani 1 1 d . . . . .
C17 C 0.68880(16) 0.86370(8) 0.51514(8) 0.0335(3) Uani 1 1 d . . . . .
C18 C 0.63186(16) 0.92153(9) 0.54679(8) 0.0368(3) Uani 1 1 d . . . . .
H18 H 0.554962 0.944943 0.524160 0.044 Uiso 1 1 calc R . . . .
C19 C 0.68396(17) 0.94536(8) 0.60960(9) 0.0373(4) Uani 1 1 d . . . . .
C20 C 0.80092(17) 0.91302(9) 0.64316(8) 0.0386(4) Uani 1 1 d . . . . .
C21 C 0.85762(16) 0.85540(9) 0.61281(8) 0.0380(4) Uani 1 1 d . . . . .
H21 H 0.935972 0.833151 0.635223 0.046 Uiso 1 1 calc R . . . .
C22 C 0.9774(2) 0.91396(12) 0.73573(10) 0.0524(5) Uani 1 1 d . . . . .
H22A H 1.044943 0.922249 0.706842 0.079 Uiso 1 1 calc GR . . . .
H22B H 0.969786 0.861882 0.743744 0.079 Uiso 1 1 calc GR . . . .
H22C H 1.003782 0.939003 0.777855 0.079 Uiso 1 1 calc GR . . . .
C23 C 0.54355(19) 0.98107(10) 0.68900(9) 0.0449(4) Uani 1 1 d . . . . .
H23A H 0.501571 1.024272 0.705950 0.054 Uiso 1 1 calc R . . . .
H23B H 0.603120 0.958723 0.726259 0.054 Uiso 1 1 calc R . . . .
C24 C 0.43594(18) 0.92721(10) 0.66169(8) 0.0401(4) Uani 1 1 d . . . . .
C25 C 0.31151(19) 0.94961(11) 0.62856(10) 0.0465(4) Uani 1 1 d . . . . .
H25 H 0.288427 0.999499 0.625758 0.056 Uiso 1 1 calc R . . . .
C26 C 0.22227(18) 0.89694(11) 0.59979(9) 0.0480(4) Uani 1 1 d . . . . .
H26 H 0.136405 0.910412 0.578108 0.058 Uiso 1 1 calc R . . . .
C27 C 0.26088(17) 0.82430(10) 0.60331(9) 0.0423(4) Uani 1 1 d . . . . .
H27 H 0.202857 0.787899 0.582703 0.051 Uiso 1 1 calc R . . . .
C28 C 0.38678(16) 0.80568(9) 0.63776(8) 0.0364(3) Uani 1 1 d . . . . .
C29 C 0.43572(16) 0.72744(9) 0.64307(8) 0.0360(3) Uani 1 1 d . . . . .
H29A H 0.402851 0.702447 0.601006 0.043 Uiso 1 1 calc R . . . .
H29B H 0.534430 0.727738 0.648177 0.043 Uiso 1 1 calc R . . . .
C30 C 0.24907(17) 0.66925(11) 0.69108(9) 0.0435(4) Uani 1 1 d . . . . .
H30A H 0.198582 0.714580 0.679767 0.052 Uiso 1 1 calc R . . . .
H30B H 0.225636 0.650844 0.733335 0.052 Uiso 1 1 calc R . . . .
C31 C 0.21138(16) 0.61340(10) 0.63699(9) 0.0399(4) Uani 1 1 d . . . . .
C32 C 0.21541(18) 0.53927(11) 0.65239(10) 0.0488(4) Uani 1 1 d . . . . .
H32 H 0.233553 0.523501 0.696979 0.059 Uiso 1 1 calc R . . . .
C33 C 0.19228(19) 0.48927(10) 0.60101(11) 0.0525(5) Uani 1 1 d . . . . .
H33 H 0.195847 0.438794 0.610123 0.063 Uiso 1 1 calc R . . . .
C34 C 0.16391(18) 0.51392(10) 0.53622(10) 0.0473(4) Uani 1 1 d . . . . .
H34 H 0.149999 0.480755 0.500387 0.057 Uiso 1 1 calc R . . . .
C35 C 0.15632(16) 0.58908(9) 0.52504(9) 0.0395(4) Uani 1 1 d . . . . .
C36 C 0.1146(2) 0.61651(10) 0.45463(10) 0.0484(4) Uani 1 1 d . . . . .
H36A H 0.171538 0.592908 0.425477 0.058 Uiso 1 1 calc R . . . .
H36B H 0.021369 0.601225 0.439584 0.058 Uiso 1 1 calc R . . . .
C37 C 0.24889(17) 0.72349(9) 0.44801(8) 0.0381(4) Uani 1 1 d . . . . .
C38 C 0.36863(17) 0.68583(9) 0.45373(8) 0.0389(4) Uani 1 1 d . . . . .
H38 H 0.367488 0.634640 0.458331 0.047 Uiso 1 1 calc R . . . .
C39 C 0.24972(17) 0.79968(10) 0.44105(8) 0.0380(4) Uani 1 1 d . . . . .
C40 C 0.37099(17) 0.83503(9) 0.44009(8) 0.0371(4) Uani 1 1 d . . . . .
H40 H 0.371373 0.886180 0.435001 0.044 Uiso 1 1 calc R . . . .
C41 C 0.49338(16) 0.79710(9) 0.44646(7) 0.0336(3) Uani 1 1 d . . . . .
C42 C 0.49288(17) 0.72129(9) 0.45292(7) 0.0350(3) Uani 1 1 d . . . . .
C43 C 0.1224(2) 0.90972(11) 0.42344(11) 0.0543(5) Uani 1 1 d . . . . .
H43A H 0.153620 0.919336 0.381174 0.081 Uiso 1 1 calc GR . . . .
H43B H 0.180500 0.934659 0.458953 0.081 Uiso 1 1 calc GR . . . .
H43C H 0.030772 0.927425 0.421634 0.081 Uiso 1 1 calc GR . . . .
C44 C 0.61903(17) 0.67513(9) 0.45613(8) 0.0384(4) Uani 1 1 d . . . . .
H44A H 0.682030 0.700770 0.431502 0.046 Uiso 0.9 1 calc R . P A 1
H44B H 0.594542 0.629089 0.432600 0.046 Uiso 0.9 1 calc R . P A 1
H44C H 0.595599 0.634723 0.424743 0.046 Uiso 0.1 1 calc R . P A 2
H44D H 0.684457 0.705386 0.437037 0.046 Uiso 0.1 1 calc R . P A 2
C45 C 0.62135(17) 0.84153(9) 0.44614(8) 0.0360(3) Uani 1 1 d . . . . .
H45A H 0.685189 0.812724 0.424565 0.043 Uiso 1 1 calc R . . . .
H45B H 0.599485 0.885791 0.419392 0.043 Uiso 1 1 calc R . . . .
C46 C 0.6851(18) 0.6457(8) 0.5094(6) 0.0322(4) Uani 0.1 1 d . . P A 2
C51 C 0.7900(19) 0.6810(8) 0.5496(7) 0.0328(4) Uani 0.1 1 d G . P A 2
C50 C 0.8394(14) 0.6530(8) 0.6122(7) 0.0353(4) Uani 0.1 1 d G . P A 2
H50 H 0.910316 0.676859 0.639321 0.042 Uiso 0.1 1 calc R . P A 2
C49 C 0.7838(13) 0.5896(7) 0.6347(5) 0.0358(4) Uani 0.1 1 d G . P A 2
C48 C 0.6789(13) 0.5543(6) 0.5945(6) 0.0362(4) Uani 0.1 1 d G . P A 2
C47 C 0.6295(13) 0.5824(7) 0.5319(6) 0.0360(4) Uani 0.1 1 d G . P A 2
H47 H 0.558549 0.558508 0.504764 0.043 Uiso 0.1 1 calc R . P A 2


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C19 1.389(2) . ?
O3 C23 1.450(2) . ?
O4 C20 1.374(2) . ?
O4 C22 1.422(2) . ?
O5 C36 1.411(2) . ?
O5 C37 1.376(2) . ?
O6 C39 1.373(2) . ?
O6 C43 1.424(2) . ?
N1 C1 1.457(2) . ?
N1 C29 1.481(2) . ?
N1 C30 1.467(2) . ?
N2 C2 1.338(2) . ?
N2 C6 1.335(2) . ?
N3 C24 1.345(2) . ?
N3 C28 1.344(2) . ?
N4 C31 1.343(2) . ?
N4 C35 1.337(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2 1.510(3) . ?
C2 C3 1.382(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.369(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.394(3) . ?
C6 C7 1.501(3) . ?
C7 H7AA 0.9800 . ?
C7 H7AB 0.9800 . ?
C7 H7BC 0.9800 . ?
C7 H7BD 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 H14E 0.9700 . ?
C14 H14F 0.9700 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 C16 1.520(2) . ?
C15 C51 1.742(10) . ?
C16 C17 1.395(2) . ?
C16 C21 1.402(2) . ?
C17 C18 1.400(2) . ?
C17 C45 1.516(2) . ?
C18 H18 0.9400 . ?
C18 C19 1.373(2) . ?
C19 C20 1.397(2) . ?
C20 C21 1.383(2) . ?
C21 H21 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.504(2) . ?
C24 C25 1.388(3) . ?
C25 H25 0.9400 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9400 . ?
C26 C27 1.381(3) . ?
C27 H27 0.9400 . ?
C27 C28 1.392(2) . ?
C28 C29 1.510(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.504(3) . ?
C31 C32 1.389(3) . ?
C32 H32 0.9400 . ?
C32 C33 1.379(3) . ?
C33 H33 0.9400 . ?
C33 C34 1.377(3) . ?
C34 H34 0.9400 . ?
C34 C35 1.392(3) . ?
C35 C36 1.512(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.374(3) . ?
C37 C39 1.399(2) . ?
C38 H38 0.9400 . ?
C38 C42 1.406(2) . ?
C39 C40 1.380(2) . ?
C40 H40 0.9400 . ?
C40 C41 1.399(2) . ?
C41 C42 1.391(2) . ?
C41 C45 1.519(2) . ?
C42 C44 1.514(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 H44D 0.9800 . ?
C44 C46 1.297(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?

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
C19 O3 C23 113.92(13) . . ?
C20 O4 C22 116.83(14) . . ?
C37 O5 C36 117.96(15) . . ?
C39 O6 C43 116.63(14) . . ?
C1 N1 C29 112.85(13) . . ?
C1 N1 C30 112.27(14) . . ?
C30 N1 C29 114.03(13) . . ?
C6 N2 C2 117.98(15) . . ?
C28 N3 C24 118.37(15) . . ?
C35 N4 C31 118.02(15) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 111.89(14) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N2 C2 C1 116.42(16) . . ?
N2 C2 C3 122.54(17) . . ?
C3 C2 C1 121.02(17) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.84(18) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.17(18) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.44(18) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 122.85(18) . . ?
N2 C6 C7 115.88(16) . . ?
C5 C6 C7 121.26(17) . . ?
C6 C7 H7AA 109.3 . . ?
C6 C7 H7AB 109.3 . . ?
C6 C7 H7BC 107.8 . . ?
C6 C7 H7BD 107.8 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C16 C15 H15C 109.2 . . ?
C16 C15 H15D 109.2 . . ?
C16 C15 C51 112.0(7) . . ?
C17 C16 C15 123.53(14) . . ?
C17 C16 C21 119.16(15) . . ?
C21 C16 C15 117.20(15) . . ?
C16 C17 C18 117.95(15) . . ?
C16 C17 C45 124.18(15) . . ?
C18 C17 C45 117.85(15) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.57(16) . . ?
C19 C18 H18 118.7 . . ?
O3 C19 C20 121.03(15) . . ?
C18 C19 O3 119.30(15) . . ?
C18 C19 C20 119.63(15) . . ?
O4 C20 C19 116.72(15) . . ?
O4 C20 C21 124.84(16) . . ?
C21 C20 C19 118.43(15) . . ?
C16 C21 H21 118.9 . . ?
C20 C21 C16 122.16(16) . . ?
C20 C21 H21 118.9 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 C24 110.74(14) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
N3 C24 C23 115.18(15) . . ?
N3 C24 C25 122.67(16) . . ?
C25 C24 C23 122.00(17) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.58(17) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.18(17) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.17(17) . . ?
C28 C27 H27 120.4 . . ?
N3 C28 C27 121.95(16) . . ?
N3 C28 C29 116.14(14) . . ?
C27 C28 C29 121.90(15) . . ?
N1 C29 C28 115.71(13) . . ?
N1 C29 H29A 108.4 . . ?
N1 C29 H29B 108.4 . . ?
C28 C29 H29A 108.4 . . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
N1 C30 H30A 109.7 . . ?
N1 C30 H30B 109.7 . . ?
N1 C30 C31 109.87(14) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
N4 C31 C30 117.34(15) . . ?
N4 C31 C32 122.49(17) . . ?
C32 C31 C30 120.11(16) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.70(18) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.43(17) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.44(18) . . ?
C35 C34 H34 120.8 . . ?
N4 C35 C34 122.84(17) . . ?
N4 C35 C36 118.34(15) . . ?
C34 C35 C36 118.78(16) . . ?
O5 C36 C35 114.94(15) . . ?
O5 C36 H36A 108.5 . . ?
O5 C36 H36B 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
O5 C37 C39 114.80(15) . . ?
C38 C37 O5 125.95(16) . . ?
C38 C37 C39 119.24(15) . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C42 122.22(15) . . ?
C42 C38 H38 118.9 . . ?
O6 C39 C37 115.47(14) . . ?
O6 C39 C40 125.49(16) . . ?
C40 C39 C37 119.04(16) . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.01(16) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C45 117.73(14) . . ?
C42 C41 C40 119.11(14) . . ?
C42 C41 C45 123.16(15) . . ?
C38 C42 C44 118.63(15) . . ?
C41 C42 C38 118.36(15) . . ?
C41 C42 C44 122.96(14) . . ?
O6 C43 H43A 109.5 . . ?
O6 C43 H43B 109.5 . . ?
O6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 C11 117.14(13) . . ?
C42 C44 H44A 108.0 . . ?
C42 C44 H44B 108.0 . . ?
C42 C44 H44C 105.8 . . ?
C42 C44 H44D 105.8 . . ?
C17 C45 C41 113.66(12) . . ?
C17 C45 H45A 108.8 . . ?
C17 C45 H45B 108.8 . . ?
C41 C45 H45A 108.8 . . ?
C41 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.916
####################################################################### 
# 
# 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_cc1exp59
_database_code_depnum_ccdc_archive 'CCDC 1951500'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;University Aix Marseille
France
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;
_audit_creation_date             2018-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H42 Cl Cu N4 O6'
_chemical_formula_sum            'C45 H42 Cl Cu N4 O6'
_chemical_formula_weight         833.81
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c45 h42 Cl2 Cu1 n4 o6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.7718(7)
_cell_length_b                   15.1157(8)
_cell_length_c                   21.9868(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3912.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3682
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.7020
_cell_measurement_theta_min      3.5360
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12359
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.862
_diffrn_reflns_theta_min         2.871
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  58.00   1.00   45.00    --   13.98 -99.00-150.00   75
  2  ω     18.00 106.00   1.00   45.00    --   13.98  77.00 -30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0330000000
_diffrn_orient_matrix_UB_12      0.0084521000
_diffrn_orient_matrix_UB_13      0.0263746000
_diffrn_orient_matrix_UB_21      -0.0503921000
_diffrn_orient_matrix_UB_22      0.0068392000
_diffrn_orient_matrix_UB_23      0.0170167000
_diffrn_orient_matrix_UB_31      -0.0014454000
_diffrn_orient_matrix_UB_32      -0.0456457000
_diffrn_orient_matrix_UB_33      0.0074606000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                4808
_reflns_number_total             7513
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.076
_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)+(0.0717P)²+2.0438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1658
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(3)
 0.48(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C22(H22A,H22B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C36(H36A,H36B), C43(H43A,H43B), C44(H44A,H44B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C11(H11), C17(H17), C20(H20), C24(H24),
 C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C38(H38), C41(H41)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.09170(9) 0.75583(6) 0.67957(5) 0.0590(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1306(2) 0.88963(14) 0.70016(12) 0.0796(8) Uani 1 1 d . . . . .
O1 O 0.0573(4) 0.6358(3) 0.7763(2) 0.0464(13) Uani 1 1 d . . . . .
O2 O 0.2475(5) 0.7127(4) 0.7719(3) 0.0621(16) Uani 1 1 d . . . . .
O3 O 0.1046(5) 0.3152(3) 0.4721(2) 0.0584(15) Uani 1 1 d . . . . .
O4 O -0.0604(5) 0.3186(4) 0.5598(3) 0.0624(16) Uani 1 1 d . . . . .
O5 O 0.6375(4) 0.6227(4) 0.5594(2) 0.0540(14) Uani 1 1 d . . . . .
O6 O 0.6166(6) 0.4999(4) 0.4790(3) 0.0687(18) Uani 1 1 d . . . . .
N1 N 0.1934(5) 0.7022(4) 0.5844(3) 0.0403(15) Uani 1 1 d . . . . .
N2 N 0.0017(5) 0.6552(4) 0.6537(3) 0.0411(15) Uani 1 1 d . . . . .
N3 N 0.1667(5) 0.5117(4) 0.5107(3) 0.0437(16) Uani 1 1 d . . . . .
N4 N 0.4587(5) 0.7343(4) 0.5814(3) 0.0457(16) Uani 1 1 d . . . . .
C1 C 0.0004(6) 0.6436(5) 0.5931(4) 0.0432(19) Uani 1 1 d . . . . .
C2 C -0.0696(6) 0.5821(6) 0.5659(4) 0.053(2) Uani 1 1 d . . . . .
H2 H -0.071328 0.577028 0.523747 0.063 Uiso 1 1 calc R . . . .
C3 C -0.1360(7) 0.5289(6) 0.6007(4) 0.060(2) Uani 1 1 d . . . . .
H3 H -0.184358 0.487864 0.582798 0.072 Uiso 1 1 calc R . . . .
C4 C -0.1305(6) 0.5369(6) 0.6637(4) 0.051(2) Uani 1 1 d . . . . .
H4 H -0.173231 0.500121 0.688741 0.061 Uiso 1 1 calc R . . . .
C5 C -0.0607(6) 0.6002(5) 0.6881(3) 0.0410(18) Uani 1 1 d . . . . .
C6 C -0.0530(6) 0.6115(5) 0.7565(3) 0.046(2) Uani 1 1 d . . . . .
H6A H -0.106704 0.656512 0.769153 0.055 Uiso 1 1 calc R . . . .
H6B H -0.074550 0.556370 0.775931 0.055 Uiso 1 1 calc R . . . .
C7 C 0.1478(6) 0.5817(5) 0.7621(3) 0.0345(16) Uani 1 1 d . . . . .
C8 C 0.1417(6) 0.4912(5) 0.7492(3) 0.0360(17) Uani 1 1 d . . . . .
H8 H 0.071560 0.462941 0.749517 0.043 Uiso 1 1 calc R . . . .
C9 C 0.2412(6) 0.4421(5) 0.7355(3) 0.0379(17) Uani 1 1 d . . . . .
C10 C 0.3443(6) 0.4868(5) 0.7347(3) 0.0365(17) Uani 1 1 d . . . . .
C11 C 0.3490(6) 0.5761(5) 0.7480(3) 0.0418(18) Uani 1 1 d . . . . .
H11 H 0.419008 0.604535 0.748795 0.050 Uiso 1 1 calc R . . . .
C12 C 0.2521(7) 0.6236(5) 0.7602(3) 0.0390(17) Uani 1 1 d . . . . .
C13 C 0.3516(7) 0.7616(7) 0.7687(5) 0.082(3) Uani 1 1 d . . . . .
H13A H 0.385397 0.753445 0.729315 0.123 Uiso 1 1 calc GR . . . .
H13B H 0.402833 0.740779 0.799463 0.123 Uiso 1 1 calc GR . . . .
H13C H 0.336304 0.823279 0.775008 0.123 Uiso 1 1 calc GR . . . .
C14 C 0.2260(6) 0.3459(5) 0.7214(3) 0.0439(19) Uani 1 1 d . . . . .
H14A H 0.165357 0.322623 0.746558 0.053 Uiso 1 1 calc R . . . .
H14B H 0.295208 0.314715 0.732067 0.053 Uiso 1 1 calc R . . . .
C15 C 0.1981(7) 0.3269(5) 0.6546(3) 0.0423(19) Uani 1 1 d . . . . .
C16 C 0.2812(6) 0.3144(5) 0.6094(4) 0.0423(19) Uani 1 1 d . . . . .
C17 C 0.2450(7) 0.3114(5) 0.5492(3) 0.0441(19) Uani 1 1 d . . . . .
H17 H 0.299210 0.305346 0.518672 0.053 Uiso 1 1 calc R . . . .
C18 C 0.1343(7) 0.3168(5) 0.5332(3) 0.045(2) Uani 1 1 d . . . . .
C19 C 0.0490(7) 0.3202(5) 0.5784(4) 0.047(2) Uani 1 1 d . . . . .
C20 C 0.0834(7) 0.3271(5) 0.6379(4) 0.0456(18) Uani 1 1 d . . . . .
H20 H 0.028539 0.332175 0.668095 0.055 Uiso 1 1 calc R . . . .
C21 C -0.1441(7) 0.2946(7) 0.6033(4) 0.069(3) Uani 1 1 d . . . . .
H21A H -0.216322 0.288349 0.583400 0.103 Uiso 1 1 calc GR . . . .
H21B H -0.149219 0.339764 0.633835 0.103 Uiso 1 1 calc GR . . . .
H21C H -0.123466 0.239495 0.621924 0.103 Uiso 1 1 calc GR . . . .
C22 C 0.0760(8) 0.4015(6) 0.4483(4) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.007850 0.422904 0.468300 0.072 Uiso 1 1 calc R . . . .
H22B H 0.060117 0.396671 0.405174 0.072 Uiso 1 1 calc R . . . .
C23 C 0.1713(7) 0.4670(5) 0.4581(4) 0.047(2) Uani 1 1 d . . . . .
C24 C 0.2559(8) 0.4789(6) 0.4155(4) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.254575 0.448113 0.378922 0.069 Uiso 1 1 calc R . . . .
C25 C 0.3421(8) 0.5370(6) 0.4283(4) 0.062(2) Uani 1 1 d . . . . .
H25 H 0.399898 0.546437 0.400206 0.075 Uiso 1 1 calc R . . . .
C26 C 0.3423(7) 0.5821(5) 0.4840(3) 0.050(2) Uani 1 1 d . . . . .
H26 H 0.400882 0.620793 0.493995 0.060 Uiso 1 1 calc R . . . .
C27 C 0.2527(6) 0.5675(5) 0.5240(3) 0.0368(17) Uani 1 1 d . . . . .
C28 C 0.2468(6) 0.6120(4) 0.5851(3) 0.0353(16) Uani 1 1 d . . . . .
H28A H 0.203858 0.574516 0.612531 0.042 Uiso 1 1 calc R . . . .
H28B H 0.323167 0.617124 0.601176 0.042 Uiso 1 1 calc R . . . .
C29 C 0.0808(6) 0.7009(5) 0.5565(3) 0.0479(19) Uani 1 1 d . . . . .
H29A H 0.086335 0.678092 0.515419 0.057 Uiso 1 1 calc R . . . .
H29B H 0.051143 0.760699 0.554409 0.057 Uiso 1 1 calc R . . . .
C30 C 0.2652(7) 0.7689(5) 0.5528(4) 0.051(2) Uani 1 1 d . . . . .
H30A H 0.220957 0.822570 0.547871 0.061 Uiso 1 1 calc R . . . .
H30B H 0.282768 0.746826 0.512496 0.061 Uiso 1 1 calc R . . . .
C31 C 0.3737(7) 0.7921(5) 0.5837(3) 0.0445(19) Uani 1 1 d . . . . .
C32 C 0.3882(10) 0.8756(6) 0.6100(4) 0.065(3) Uani 1 1 d . . . . .
H32 H 0.328044 0.915464 0.611690 0.078 Uiso 1 1 calc R . . . .
C33 C 0.4926(10) 0.8978(6) 0.6333(4) 0.069(3) Uani 1 1 d . . . . .
H33 H 0.504653 0.953480 0.650134 0.083 Uiso 1 1 calc R . . . .
C34 C 0.5771(9) 0.8382(6) 0.6314(4) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.647793 0.852311 0.647603 0.072 Uiso 1 1 calc R . . . .
C35 C 0.5596(7) 0.7571(6) 0.6060(3) 0.0447(18) Uani 1 1 d . . . . .
C36 C 0.6547(7) 0.6935(6) 0.6017(4) 0.055(2) Uani 1 1 d . . . . .
H36A H 0.722739 0.725517 0.590055 0.066 Uiso 1 1 calc R . . . .
H36B H 0.667905 0.668371 0.641636 0.066 Uiso 1 1 calc R . . . .
C37 C 0.5833(6) 0.5467(5) 0.5784(3) 0.0431(18) Uani 1 1 d . . . . .
C38 C 0.5449(6) 0.5318(5) 0.6371(4) 0.0469(19) Uani 1 1 d . . . . .
H38 H 0.555152 0.575101 0.666663 0.056 Uiso 1 1 calc R . . . .
C39 C 0.4910(6) 0.4528(5) 0.6523(3) 0.0426(19) Uani 1 1 d . . . . .
C40 C 0.4749(6) 0.3889(5) 0.6089(4) 0.0436(19) Uani 1 1 d . . . . .
C41 C 0.5175(7) 0.4039(5) 0.5508(4) 0.049(2) Uani 1 1 d . . . . .
H41 H 0.508140 0.360300 0.521378 0.058 Uiso 1 1 calc R . . . .
C42 C 0.5728(7) 0.4805(5) 0.5353(3) 0.049(2) Uani 1 1 d . . . . .
C43 C 0.4078(7) 0.3051(5) 0.6214(4) 0.053(2) Uani 1 1 d . . . . .
H43A H 0.418853 0.288202 0.663583 0.064 Uiso 1 1 calc R . . . .
H43B H 0.437528 0.257821 0.596208 0.064 Uiso 1 1 calc R . . . .
C44 C 0.4574(6) 0.4426(5) 0.7194(3) 0.046(2) Uani 1 1 d . . . . .
H44A H 0.452356 0.380098 0.729079 0.056 Uiso 1 1 calc R . . . .
H44B H 0.516437 0.468109 0.744631 0.056 Uiso 1 1 calc R . . . .
C45 C 0.6181(12) 0.4303(7) 0.4347(5) 0.107(4) Uani 1 1 d . . . . .
H45A H 0.640105 0.453940 0.395946 0.160 Uiso 1 1 calc GR . . . .
H45B H 0.543748 0.404643 0.431635 0.160 Uiso 1 1 calc GR . . . .
H45C H 0.671523 0.385737 0.446958 0.160 Uiso 1 1 calc GR . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.122(2) . ?
Cu1 N2 1.938(6) . ?
O1 C6 1.418(8) . ?
O1 C7 1.379(8) . ?
O2 C12 1.372(9) . ?
O2 C13 1.432(9) . ?
O3 C18 1.389(9) . ?
O3 C22 1.445(10) . ?
O4 C19 1.352(9) . ?
O4 C21 1.420(10) . ?
O5 C36 1.432(10) . ?
O5 C37 1.379(9) . ?
O6 C42 1.373(9) . ?
O6 C45 1.434(11) . ?
N1 C28 1.502(9) . ?
N1 C29 1.460(9) . ?
N1 C30 1.487(9) . ?
N2 C1 1.345(9) . ?
N2 C5 1.343(9) . ?
N3 C23 1.340(9) . ?
N3 C27 1.350(9) . ?
N4 C31 1.330(9) . ?
N4 C35 1.350(9) . ?
C1 C2 1.379(11) . ?
C1 C29 1.513(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(10) . ?
C5 C6 1.514(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.399(10) . ?
C7 C12 1.383(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.419(10) . ?
C9 C10 1.389(10) . ?
C9 C14 1.497(10) . ?
C10 C11 1.383(10) . ?
C10 C44 1.527(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.532(10) . ?
C15 C16 1.407(10) . ?
C15 C20 1.400(11) . ?
C16 C17 1.391(10) . ?
C16 C43 1.520(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.352(11) . ?
C18 C19 1.415(11) . ?
C19 C20 1.372(10) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.512(11) . ?
C23 C24 1.378(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.402(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(10) . ?
C27 C28 1.504(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.488(11) . ?
C31 C32 1.399(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.343(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(11) . ?
C35 C36 1.478(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.387(10) . ?
C37 C42 1.383(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(10) . ?
C39 C40 1.371(10) . ?
C39 C44 1.534(10) . ?
C40 C41 1.391(10) . ?
C40 C43 1.518(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.372(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
N2 Cu1 Cl1 158.11(19) . . ?
C7 O1 C6 119.0(5) . . ?
C12 O2 C13 117.6(7) . . ?
C18 O3 C22 113.1(5) . . ?
C19 O4 C21 117.5(7) . . ?
C37 O5 C36 119.4(6) . . ?
C42 O6 C45 117.4(7) . . ?
C29 N1 C28 111.8(6) . . ?
C29 N1 C30 109.3(6) . . ?
C30 N1 C28 112.5(5) . . ?
C1 N2 Cu1 113.5(5) . . ?
C5 N2 Cu1 128.3(5) . . ?
C5 N2 C1 118.1(7) . . ?
C23 N3 C27 118.1(6) . . ?
C31 N4 C35 118.7(7) . . ?
N2 C1 C2 121.7(7) . . ?
N2 C1 C29 116.4(7) . . ?
C2 C1 C29 122.0(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(8) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(8) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(8) . . ?
C5 C4 H4 120.7 . . ?
N2 C5 C4 122.6(7) . . ?
N2 C5 C6 117.2(7) . . ?
C4 C5 C6 120.2(7) . . ?
O1 C6 C5 112.9(6) . . ?
O1 C6 H6A 109.0 . . ?
O1 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 C8 125.9(6) . . ?
O1 C7 C12 115.0(6) . . ?
C12 C7 C8 119.2(7) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(7) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C14 117.0(7) . . ?
C10 C9 C8 118.0(7) . . ?
C10 C9 C14 125.0(7) . . ?
C9 C10 C44 123.5(7) . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 C44 116.1(7) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(7) . . ?
C12 C11 H11 119.4 . . ?
O2 C12 C7 114.1(7) . . ?
O2 C12 C11 125.7(7) . . ?
C11 C12 C7 120.2(7) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 108.8 . . ?
C9 C14 H14B 108.8 . . ?
C9 C14 C15 114.0(6) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C16 C15 C14 123.6(7) . . ?
C20 C15 C14 117.3(7) . . ?
C20 C15 C16 119.0(7) . . ?
C15 C16 C43 124.8(7) . . ?
C17 C16 C15 117.6(7) . . ?
C17 C16 C43 117.6(7) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.7(7) . . ?
C18 C17 H17 118.7 . . ?
O3 C18 C19 120.1(7) . . ?
C17 C18 O3 119.5(7) . . ?
C17 C18 C19 120.3(7) . . ?
O4 C19 C18 117.6(7) . . ?
O4 C19 C20 124.9(7) . . ?
C20 C19 C18 117.5(7) . . ?
C15 C20 H20 118.8 . . ?
C19 C20 C15 122.4(7) . . ?
C19 C20 H20 118.8 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 H22A 109.3 . . ?
O3 C22 H22B 109.3 . . ?
O3 C22 C23 111.5(7) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
N3 C23 C22 115.0(7) . . ?
N3 C23 C24 123.3(8) . . ?
C24 C23 C22 121.7(7) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.7(7) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(8) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.2(8) . . ?
C27 C26 H26 120.9 . . ?
N3 C27 C26 122.1(7) . . ?
N3 C27 C28 116.0(6) . . ?
C26 C27 C28 121.9(7) . . ?
N1 C28 C27 114.7(5) . . ?
N1 C28 H28A 108.6 . . ?
N1 C28 H28B 108.6 . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
N1 C29 C1 110.7(6) . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
C1 C29 H29A 109.5 . . ?
C1 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N1 C30 H30A 108.3 . . ?
N1 C30 H30B 108.3 . . ?
N1 C30 C31 115.8(6) . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
N4 C31 C30 118.3(7) . . ?
N4 C31 C32 121.1(8) . . ?
C32 C31 C30 120.4(8) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 118.9(9) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(8) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(9) . . ?
C35 C34 H34 119.8 . . ?
N4 C35 C34 121.8(8) . . ?
N4 C35 C36 118.3(7) . . ?
C34 C35 C36 119.8(8) . . ?
O5 C36 C35 114.8(7) . . ?
O5 C36 H36A 108.6 . . ?
O5 C36 H36B 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.5 . . ?
O5 C37 C38 124.6(7) . . ?
O5 C37 C42 115.9(6) . . ?
C42 C37 C38 119.4(7) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(7) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C44 115.8(7) . . ?
C40 C39 C38 120.0(7) . . ?
C40 C39 C44 124.2(7) . . ?
C39 C40 C41 118.4(7) . . ?
C39 C40 C43 122.2(7) . . ?
C41 C40 C43 119.3(7) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.5(8) . . ?
C42 C41 H41 118.8 . . ?
O6 C42 C37 115.4(7) . . ?
C41 C42 O6 125.6(7) . . ?
C41 C42 C37 118.9(7) . . ?
C16 C43 H43A 108.8 . . ?
C16 C43 H43B 108.8 . . ?
C40 C43 C16 113.7(6) . . ?
C40 C43 H43A 108.8 . . ?
C40 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C10 C44 C39 113.1(6) . . ?
C10 C44 H44A 109.0 . . ?
C10 C44 H44B 109.0 . . ?
C39 C44 H44A 109.0 . . ?
C39 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
O6 C45 H45A 109.5 . . ?
O6 C45 H45B 109.5 . . ?
O6 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.560
_oxdiff_exptl_absorpt_empirical_full_min 0.669
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(3)
2 0.48(3)

####################################################################### 
# 
# 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_cc1exp113
_database_code_depnum_ccdc_archive 'CCDC 1951501'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;University Aix Marseille
France
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;
_audit_creation_date             2019-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C45 H43 N4 O6, C H4 O'
_chemical_formula_sum            'C46 H47 Cl N4 O7'
_chemical_formula_weight         803.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c45 h43 Cl1 n4 o6'
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.7019(2)
_cell_length_b                   10.84040(10)
_cell_length_c                   17.9416(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.3700(10)
_cell_angle_gamma                90
_cell_volume                     3947.38(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14907
_cell_measurement_temperature    295
_cell_measurement_theta_max      70.8790
_cell_measurement_theta_min      4.5960
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28096
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.964
_diffrn_reflns_theta_min         4.357
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  42.00   1.00    1.00    --  -41.07   0.00-120.00  112
  2  ω    -63.00 -12.00   1.00    1.00    --  -41.07  57.00  30.00   51
  3  ω   -112.00 -15.00   1.00    1.00    --  -41.07 -57.00 150.00   97
  4  ω    -65.00  12.00   1.00    1.00    --  -41.07  38.00 -30.00   77
  5  ω     29.00  93.00   1.00    1.00    --   41.07-125.00-180.00   64
  6  ω     52.00 175.00   1.00   10.00    --  101.41  15.00-180.00  123
  7  ω    144.00 171.00   1.00   10.00    --  101.41 125.00-180.00   27
  8  ω     30.00 117.00   1.00   10.00    --  101.41-125.00 -90.00   87
  9  ω     81.00 114.00   1.00   10.00    --  101.41-125.00 150.00   33
 10  ω     28.00  54.00   1.00   10.00    --  101.41-125.00 150.00   26
 11  ω     29.00 108.00   1.00   10.00    --  101.41 -61.00  60.00   79
 12  ω     95.00 170.00   1.00   10.00    --  101.41 125.00  30.00   75
 13  ω    120.00 174.00   1.00   10.00    --  101.41  45.00-150.00   54
 14  ω     76.00 103.00   1.00   10.00    --  101.41  45.00-150.00   27
 15  ω    126.00 172.00   1.00   10.00    --  101.41 125.00 -60.00   46
 16  ω     21.00 106.00   1.00   10.00    --  101.41 -94.00 -30.00   85
 17  ω     29.00 113.00   1.00   10.00    --  101.41 -45.00 -60.00   84
 18  ω    100.00 127.00   1.00   10.00    --  101.41 125.00  60.00   27
 19  ω    103.00 130.00   1.00   10.00    --  101.41  77.00  60.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0695937000
_diffrn_orient_matrix_UB_12      -0.0565888000
_diffrn_orient_matrix_UB_13      -0.0135780000
_diffrn_orient_matrix_UB_21      -0.0274740000
_diffrn_orient_matrix_UB_22      0.1217831000
_diffrn_orient_matrix_UB_23      0.0252743000
_diffrn_orient_matrix_UB_31      -0.0128125000
_diffrn_orient_matrix_UB_32      0.0465037000
_diffrn_orient_matrix_UB_33      -0.0827477000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6675
_reflns_number_total             7529
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.017
_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)+(0.0784P)²+1.0898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C29(H29A,H29B), C1(H1A,H1B), C38(H38A,H38B), C45(H45A,H45B),
 C15(H15A,H15B), C30(H30A,H30B), C7(H7A,H7B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C10(H10), C13(H13), C36(H36), C27(H27), C41(H41), C3(H3), C18(H18),
 C43(H43), C25(H25), C5(H5), C26(H26), C21(H21), C42(H42), C4(H4)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C37(H37A,H37B,H37C), C22(H22A,H22B,H22C), C57(H57A,H57B,
 H57C)
2.e Idealised tetrahedral OH refined with riding coordinates:
 O58(H58)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.63222(2) 0.62071(4) 0.61385(3) 0.05656(14) Uani 1 1 d . . . . .
O3 O 0.72960(6) 0.52616(10) 0.90099(7) 0.0443(3) Uani 1 1 d . . . . .
O1 O 0.63377(6) 1.25127(12) 0.80731(7) 0.0500(3) Uani 1 1 d . . . . .
O2 O 0.57853(6) 1.08382(13) 0.87505(8) 0.0530(3) Uani 1 1 d . . . . .
N1 N 0.67842(6) 0.84999(11) 0.70347(7) 0.0326(3) Uani 1 1 d . . . . .
H1 H 0.672860 0.763309 0.688033 0.039 Uiso 1 1 calc R . . . .
O4 O 0.85258(6) 0.47349(11) 0.89834(8) 0.0536(3) Uani 1 1 d . . . . .
N3 N 0.63796(6) 0.70466(12) 0.82234(7) 0.0370(3) Uani 1 1 d . . . . .
O5 O 0.99000(7) 0.88291(15) 0.73871(9) 0.0656(4) Uani 1 1 d . . . . .
N2 N 0.67396(7) 1.12213(12) 0.69247(8) 0.0408(3) Uani 1 1 d . . . . .
O6 O 0.93144(9) 1.10417(16) 0.69977(10) 0.0729(4) Uani 1 1 d . . . . .
N4 N 0.84059(7) 0.83227(14) 0.71011(8) 0.0443(3) Uani 1 1 d . . . . .
C40 C 0.59398(7) 0.76979(14) 0.77286(8) 0.0350(3) Uani 1 1 d . . . . .
C28 C 0.79329(7) 0.77442(15) 0.73741(9) 0.0378(3) Uani 1 1 d . . . . .
C39 C 0.61899(7) 0.88111(14) 0.73643(9) 0.0366(3) Uani 1 1 d . . . . .
H39A H 0.584308 0.912241 0.696451 0.044 Uiso 1 1 calc R . . . .
H39B H 0.630403 0.945636 0.774189 0.044 Uiso 1 1 calc R . . . .
C2 C 0.69516(8) 1.05665(14) 0.63889(8) 0.0378(3) Uani 1 1 d . . . . .
C29 C 0.74187(7) 0.85485(14) 0.76138(8) 0.0361(3) Uani 1 1 d . . . . .
H29A H 0.757625 0.939257 0.766979 0.043 Uiso 1 1 calc R . . . .
H29B H 0.734013 0.827242 0.810251 0.043 Uiso 1 1 calc R . . . .
C33 C 0.76168(8) 0.72458(15) 0.96311(8) 0.0385(3) Uani 1 1 d . . . . .
H33 H 0.718845 0.740442 0.969064 0.046 Uiso 1 1 calc R . . . .
C44 C 0.61629(8) 0.60709(15) 0.85563(9) 0.0384(3) Uani 1 1 d . . . . .
C32 C 0.81063(8) 0.81341(15) 0.98711(8) 0.0386(3) Uani 1 1 d . . . . .
C10 C 0.68417(8) 1.01087(15) 0.94615(9) 0.0401(3) Uani 1 1 d . . . . .
H10 H 0.663892 0.951201 0.970875 0.048 Uiso 1 1 calc R . . . .
C8 C 0.67636(9) 1.17779(15) 0.85692(9) 0.0413(3) Uani 1 1 d . . . . .
C11 C 0.75285(8) 1.02028(14) 0.96265(8) 0.0389(3) Uani 1 1 d . . . . .
C34 C 0.77525(8) 0.61410(14) 0.93083(9) 0.0380(3) Uani 1 1 d . . . . .
C1 C 0.68254(8) 0.91958(15) 0.63253(8) 0.0394(3) Uani 1 1 d . . . . .
H1A H 0.641522 0.906898 0.596529 0.047 Uiso 1 1 calc R . . . .
H1B H 0.717287 0.882668 0.610753 0.047 Uiso 1 1 calc R . . . .
C31 C 0.87429(8) 0.79022(16) 0.97718(9) 0.0419(4) Uani 1 1 d . . . . .
C35 C 0.84080(8) 0.58667(15) 0.92653(9) 0.0417(3) Uani 1 1 d . . . . .
C13 C 0.74387(9) 1.18894(15) 0.87399(10) 0.0439(4) Uani 1 1 d . . . . .
H13 H 0.763951 1.249839 0.849970 0.053 Uiso 1 1 calc R . . . .
C9 C 0.64554(8) 1.08775(15) 0.89413(9) 0.0409(3) Uani 1 1 d . . . . .
C38 C 0.78994(9) 0.93171(16) 1.02100(9) 0.0428(4) Uani 1 1 d . . . . .
H38A H 0.762318 0.911051 1.057038 0.051 Uiso 1 1 calc R . . . .
H38B H 0.828958 0.972787 1.048822 0.051 Uiso 1 1 calc R . . . .
C12 C 0.78316(8) 1.11114(15) 0.92652(9) 0.0410(3) Uani 1 1 d . . . . .
C36 C 0.88839(8) 0.67514(16) 0.94910(10) 0.0447(4) Uani 1 1 d . . . . .
H36 H 0.931649 0.657590 0.945519 0.054 Uiso 1 1 calc R . . . .
C6 C 0.68089(9) 1.24492(15) 0.69159(10) 0.0436(4) Uani 1 1 d . . . . .
C27 C 0.79088(9) 0.64714(16) 0.74491(10) 0.0458(4) Uani 1 1 d . . . . .
H27 H 0.756423 0.609729 0.762705 0.055 Uiso 1 1 calc R . . . .
C17 C 0.92898(8) 0.95385(17) 0.91348(11) 0.0479(4) Uani 1 1 d . . . . .
C45 C 0.66410(8) 0.53536(16) 0.91411(10) 0.0448(4) Uani 1 1 d . . . . .
H45A H 0.665860 0.573668 0.963328 0.054 Uiso 1 1 calc R . . . .
H45B H 0.646895 0.452591 0.916786 0.054 Uiso 1 1 calc R . . . .
C41 C 0.52789(8) 0.74087(18) 0.75563(10) 0.0470(4) Uani 1 1 d . . . . .
H41 H 0.498852 0.787353 0.720403 0.056 Uiso 1 1 calc R . . . .
C24 C 0.89008(9) 0.76349(19) 0.69374(11) 0.0508(4) Uani 1 1 d . . . . .
C3 C 0.72401(9) 1.11057(17) 0.58359(10) 0.0471(4) Uani 1 1 d . . . . .
H3 H 0.740860 1.062257 0.549064 0.057 Uiso 1 1 calc R . . . .
C18 C 0.96064(9) 0.89742(18) 0.86029(12) 0.0527(4) Uani 1 1 d . . . . .
H18 H 0.983202 0.823933 0.873398 0.063 Uiso 1 1 calc R . . . .
C16 C 0.89562(8) 1.06438(17) 0.89311(11) 0.0474(4) Uani 1 1 d . . . . .
C15 C 0.85728(9) 1.13334(16) 0.94452(11) 0.0490(4) Uani 1 1 d . . . . .
H15A H 0.874225 1.109059 0.996753 0.059 Uiso 1 1 calc R . . . .
H15B H 0.865307 1.221031 0.940580 0.059 Uiso 1 1 calc R . . . .
C30 C 0.92893(9) 0.88598(18) 0.98767(11) 0.0498(4) Uani 1 1 d . . . . .
H30A H 0.971137 0.845757 1.004543 0.060 Uiso 1 1 calc R . . . .
H30B H 0.922641 0.944591 1.026466 0.060 Uiso 1 1 calc R . . . .
C43 C 0.55049(9) 0.57284(18) 0.84175(11) 0.0518(4) Uani 1 1 d . . . . .
H43 H 0.536836 0.504482 0.865889 0.062 Uiso 1 1 calc R . . . .
C20 C 0.92830(9) 1.0589(2) 0.76993(12) 0.0560(5) Uani 1 1 d . . . . .
C7 C 0.65934(11) 1.32101(16) 0.75283(11) 0.0524(4) Uani 1 1 d . . . . .
H7A H 0.696738 1.368444 0.779001 0.063 Uiso 1 1 calc R . . . .
H7B H 0.625919 1.379006 0.728925 0.063 Uiso 1 1 calc R . . . .
C25 C 0.89170(10) 0.6369(2) 0.70096(12) 0.0574(5) Uani 1 1 d . . . . .
H25 H 0.926765 0.591942 0.689515 0.069 Uiso 1 1 calc R . . . .
C19 C 0.95962(9) 0.94645(19) 0.78958(12) 0.0544(5) Uani 1 1 d . . . . .
C5 C 0.70554(11) 1.30603(17) 0.63535(11) 0.0551(5) Uani 1 1 d . . . . .
H5 H 0.707349 1.391726 0.634563 0.066 Uiso 1 1 calc R . . . .
C26 C 0.84065(10) 0.57754(18) 0.72540(12) 0.0556(4) Uani 1 1 d . . . . .
H26 H 0.839886 0.491945 0.728636 0.067 Uiso 1 1 calc R . . . .
C21 C 0.89639(9) 1.11571(18) 0.82174(12) 0.0527(4) Uani 1 1 d . . . . .
H21 H 0.874851 1.190214 0.808663 0.063 Uiso 1 1 calc R . . . .
C42 C 0.50562(9) 0.6417(2) 0.79159(12) 0.0572(5) Uani 1 1 d . . . . .
H42 H 0.461070 0.621634 0.782167 0.069 Uiso 1 1 calc R . . . .
C4 C 0.72722(11) 1.23746(18) 0.58083(11) 0.0578(5) Uani 1 1 d . . . . .
H4 H 0.743905 1.276215 0.542415 0.069 Uiso 1 1 calc R . . . .
C14 C 0.54533(10) 0.9958(2) 0.91324(13) 0.0613(5) Uani 1 1 d . . . . .
H14A H 0.498669 1.002054 0.894683 0.092 Uiso 1 1 calc GR . . . .
H14B H 0.555083 1.012003 0.966896 0.092 Uiso 1 1 calc GR . . . .
H14C H 0.559901 0.914258 0.903828 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.94524(10) 0.8359(2) 0.67188(13) 0.0661(6) Uani 1 1 d . . . . .
H23A H 0.969414 0.783553 0.643100 0.079 Uiso 1 1 calc R . . . .
H23B H 0.927147 0.904382 0.639613 0.079 Uiso 1 1 calc R . . . .
C37 C 0.91933(11) 0.4474(2) 0.89520(17) 0.0697(6) Uani 1 1 d . . . . .
H37A H 0.935718 0.509739 0.865753 0.105 Uiso 1 1 calc GR . . . .
H37B H 0.921951 0.368281 0.871951 0.105 Uiso 1 1 calc GR . . . .
H37C H 0.945376 0.446588 0.945792 0.105 Uiso 1 1 calc GR . . . .
O58 O 0.52838(15) 0.8348(2) 0.5490(2) 0.1500(13) Uani 1 1 d . . . . .
H58 H 0.545881 0.768821 0.563473 0.225 Uiso 1 1 calc R . . . .
C22 C 0.88987(14) 1.2037(3) 0.67256(17) 0.0922(9) Uani 1 1 d . . . . .
H22A H 0.889500 1.215758 0.619462 0.138 Uiso 1 1 calc GR . . . .
H22B H 0.905758 1.277148 0.700106 0.138 Uiso 1 1 calc GR . . . .
H22C H 0.845990 1.186272 0.679528 0.138 Uiso 1 1 calc GR . . . .
C57 C 0.47063(17) 0.8134(3) 0.50096(19) 0.0968(9) Uani 1 1 d . . . . .
H57A H 0.477332 0.755211 0.462875 0.145 Uiso 1 1 calc GR . . . .
H57B H 0.454029 0.889297 0.476971 0.145 Uiso 1 1 calc GR . . . .
H57C H 0.439418 0.780550 0.528822 0.145 Uiso 1 1 calc GR . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C34 1.3744(19) . ?
O3 C45 1.425(2) . ?
O1 C8 1.376(2) . ?
O1 C7 1.418(2) . ?
O2 C9 1.362(2) . ?
O2 C14 1.427(2) . ?
N1 H1 0.9800 . ?
N1 C39 1.5048(19) . ?
N1 C29 1.5064(19) . ?
N1 C1 1.4964(19) . ?
O4 C35 1.367(2) . ?
O4 C37 1.422(2) . ?
N3 C40 1.341(2) . ?
N3 C44 1.335(2) . ?
O5 C19 1.389(2) . ?
O5 C23 1.455(3) . ?
N2 C2 1.337(2) . ?
N2 C6 1.339(2) . ?
O6 C20 1.365(3) . ?
O6 C22 1.407(4) . ?
N4 C28 1.335(2) . ?
N4 C24 1.346(2) . ?
C40 C39 1.512(2) . ?
C40 C41 1.378(2) . ?
C28 C29 1.503(2) . ?
C28 C27 1.388(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C2 C1 1.509(2) . ?
C2 C3 1.384(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C32 1.403(2) . ?
C33 C34 1.383(2) . ?
C44 C45 1.509(2) . ?
C44 C43 1.386(2) . ?
C32 C31 1.387(2) . ?
C32 C38 1.517(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(2) . ?
C10 C9 1.382(2) . ?
C8 C13 1.376(3) . ?
C8 C9 1.405(2) . ?
C11 C38 1.513(2) . ?
C11 C12 1.394(2) . ?
C34 C35 1.406(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C31 C36 1.398(2) . ?
C31 C30 1.519(2) . ?
C35 C36 1.377(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.400(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C12 C15 1.524(2) . ?
C36 H36 0.9300 . ?
C6 C7 1.510(3) . ?
C6 C5 1.386(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.377(3) . ?
C17 C18 1.400(3) . ?
C17 C16 1.395(3) . ?
C17 C30 1.521(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C41 H41 0.9300 . ?
C41 C42 1.379(3) . ?
C24 C25 1.379(3) . ?
C24 C23 1.500(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(3) . ?
C16 C15 1.526(3) . ?
C16 C21 1.399(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C43 H43 0.9300 . ?
C43 C42 1.379(3) . ?
C20 C19 1.393(3) . ?
C20 C21 1.386(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.373(3) . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?
C42 H42 0.9300 . ?
C4 H4 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O58 H58 0.8200 . ?
O58 C57 1.349(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

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
C34 O3 C45 119.39(13) . . ?
C8 O1 C7 118.41(14) . . ?
C9 O2 C14 117.58(14) . . ?
C39 N1 H1 105.4 . . ?
C39 N1 C29 112.97(11) . . ?
C29 N1 H1 105.4 . . ?
C1 N1 H1 105.4 . . ?
C1 N1 C39 114.17(12) . . ?
C1 N1 C29 112.40(12) . . ?
C35 O4 C37 116.01(15) . . ?
C44 N3 C40 117.99(13) . . ?
C19 O5 C23 114.70(15) . . ?
C2 N2 C6 117.92(14) . . ?
C20 O6 C22 117.33(19) . . ?
C28 N4 C24 117.71(16) . . ?
N3 C40 C39 117.45(13) . . ?
N3 C40 C41 122.92(14) . . ?
C41 C40 C39 119.62(14) . . ?
N4 C28 C29 116.41(14) . . ?
N4 C28 C27 123.07(15) . . ?
C27 C28 C29 120.51(14) . . ?
N1 C39 C40 111.55(12) . . ?
N1 C39 H39A 109.3 . . ?
N1 C39 H39B 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
N2 C2 C1 120.05(13) . . ?
N2 C2 C3 122.71(15) . . ?
C3 C2 C1 117.02(14) . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
C28 C29 N1 110.66(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C34 C33 C32 121.94(15) . . ?
N3 C44 C45 119.16(14) . . ?
N3 C44 C43 122.46(15) . . ?
C43 C44 C45 118.27(14) . . ?
C33 C32 C38 117.37(15) . . ?
C31 C32 C33 118.89(15) . . ?
C31 C32 C38 123.73(15) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.87(15) . . ?
O1 C8 C9 114.61(15) . . ?
C13 C8 O1 125.88(15) . . ?
C13 C8 C9 119.47(15) . . ?
C10 C11 C38 117.15(15) . . ?
C12 C11 C10 119.03(15) . . ?
C12 C11 C38 123.80(15) . . ?
O3 C34 C33 125.66(15) . . ?
O3 C34 C35 115.40(14) . . ?
C33 C34 C35 118.94(15) . . ?
N1 C1 C2 118.04(12) . . ?
N1 C1 H1A 107.8 . . ?
N1 C1 H1B 107.8 . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
C32 C31 C36 118.64(15) . . ?
C32 C31 C30 124.28(16) . . ?
C36 C31 C30 116.82(15) . . ?
O4 C35 C34 117.03(15) . . ?
O4 C35 C36 124.35(15) . . ?
C36 C35 C34 118.60(15) . . ?
C8 C13 H13 119.1 . . ?
C8 C13 C12 121.79(15) . . ?
C12 C13 H13 119.1 . . ?
O2 C9 C10 125.15(15) . . ?
O2 C9 C8 115.95(15) . . ?
C10 C9 C8 118.89(15) . . ?
C32 C38 H38A 108.8 . . ?
C32 C38 H38B 108.8 . . ?
C11 C38 C32 113.82(13) . . ?
C11 C38 H38A 108.8 . . ?
C11 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C11 C12 C13 118.93(15) . . ?
C11 C12 C15 122.66(16) . . ?
C13 C12 C15 118.34(15) . . ?
C31 C36 H36 118.7 . . ?
C35 C36 C31 122.64(16) . . ?
C35 C36 H36 118.7 . . ?
N2 C6 C7 119.13(15) . . ?
N2 C6 C5 122.64(17) . . ?
C5 C6 C7 118.21(16) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 C28 118.49(17) . . ?
C26 C27 H27 120.8 . . ?
C18 C17 C30 117.79(18) . . ?
C16 C17 C18 118.08(18) . . ?
C16 C17 C30 123.98(17) . . ?
O3 C45 C44 115.88(13) . . ?
O3 C45 H45A 108.3 . . ?
O3 C45 H45B 108.3 . . ?
C44 C45 H45A 108.3 . . ?
C44 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.76(16) . . ?
C42 C41 H41 120.6 . . ?
N4 C24 C25 122.46(17) . . ?
N4 C24 C23 114.75(18) . . ?
C25 C24 C23 122.68(18) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.54(17) . . ?
C4 C3 H3 120.7 . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.49(19) . . ?
C19 C18 H18 118.8 . . ?
C17 C16 C15 123.50(17) . . ?
C17 C16 C21 119.13(17) . . ?
C21 C16 C15 117.36(17) . . ?
C12 C15 C16 114.62(14) . . ?
C12 C15 H15A 108.6 . . ?
C12 C15 H15B 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C31 C30 C17 110.55(14) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C17 C30 H30A 109.5 . . ?
C17 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C44 C43 H43 120.5 . . ?
C42 C43 C44 118.95(16) . . ?
C42 C43 H43 120.5 . . ?
O6 C20 C19 116.34(18) . . ?
O6 C20 C21 125.0(2) . . ?
C21 C20 C19 118.61(19) . . ?
O1 C7 C6 114.47(14) . . ?
O1 C7 H7A 108.6 . . ?
O1 C7 H7B 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.19(17) . . ?
C26 C25 H25 120.4 . . ?
O5 C19 C20 121.07(19) . . ?
C18 C19 O5 119.29(19) . . ?
C18 C19 C20 119.64(18) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.63(17) . . ?
C4 C5 H5 120.7 . . ?
C27 C26 C25 118.93(18) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 121.99(19) . . ?
C20 C21 H21 119.0 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.89(16) . . ?
C43 C42 H42 120.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.34(16) . . ?
C5 C4 H4 120.3 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C23 C24 111.20(17) . . ?
O5 C23 H23A 109.4 . . ?
O5 C23 H23B 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C57 O58 H58 109.5 . . ?
O6 C22 H22A 109.5 . . ?
O6 C22 H22B 109.5 . . ?
O6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O58 C57 H57A 109.5 . . ?
O58 C57 H57B 109.5 . . ?
O58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
O3 C34 C35 O4 -4.3(2) . . . . ?
O3 C34 C35 C36 174.31(15) . . . . ?
O1 C8 C13 C12 178.69(15) . . . . ?
O1 C8 C9 O2 1.3(2) . . . . ?
O1 C8 C9 C10 -178.83(14) . . . . ?
O4 C35 C36 C31 179.55(16) . . . . ?
N3 C40 C39 N1 50.20(18) . . . . ?
N3 C40 C41 C42 1.0(3) . . . . ?
N3 C44 C45 O3 -34.7(2) . . . . ?
N3 C44 C43 C42 0.2(3) . . . . ?
N2 C2 C1 N1 -30.1(2) . . . . ?
N2 C2 C3 C4 -4.2(3) . . . . ?
N2 C6 C7 O1 0.7(3) . . . . ?
N2 C6 C5 C4 -3.8(3) . . . . ?
O6 C20 C19 O5 -2.4(3) . . . . ?
O6 C20 C19 C18 177.58(17) . . . . ?
O6 C20 C21 C16 -179.45(17) . . . . ?
N4 C28 C29 N1 104.46(15) . . . . ?
N4 C28 C27 C26 2.0(3) . . . . ?
N4 C24 C25 C26 0.4(3) . . . . ?
N4 C24 C23 O5 80.7(2) . . . . ?
C40 N3 C44 C45 -177.35(14) . . . . ?
C40 N3 C44 C43 -1.1(2) . . . . ?
C40 C41 C42 C43 -1.9(3) . . . . ?
C28 N4 C24 C25 3.0(3) . . . . ?
C28 N4 C24 C23 -173.31(16) . . . . ?
C28 C27 C26 C25 1.5(3) . . . . ?
C39 N1 C29 C28 155.67(12) . . . . ?
C39 N1 C1 C2 68.11(18) . . . . ?
C39 C40 C41 C42 -177.60(17) . . . . ?
C2 N2 C6 C7 -178.13(16) . . . . ?
C2 N2 C6 C5 3.7(3) . . . . ?
C2 C3 C4 C5 3.9(3) . . . . ?
C29 N1 C39 C40 -84.15(15) . . . . ?
C29 N1 C1 C2 -62.25(18) . . . . ?
C29 C28 C27 C26 -177.13(16) . . . . ?
C33 C32 C31 C36 -5.0(2) . . . . ?
C33 C32 C31 C30 168.95(15) . . . . ?
C33 C32 C38 C11 -75.76(19) . . . . ?
C33 C34 C35 O4 176.25(14) . . . . ?
C33 C34 C35 C36 -5.1(2) . . . . ?
C44 N3 C40 C39 179.14(13) . . . . ?
C44 N3 C40 C41 0.5(2) . . . . ?
C44 C43 C42 C41 1.4(3) . . . . ?
C32 C33 C34 O3 -175.12(14) . . . . ?
C32 C33 C34 C35 4.2(2) . . . . ?
C32 C31 C36 C35 4.1(3) . . . . ?
C32 C31 C30 C17 -89.4(2) . . . . ?
C10 C11 C38 C32 91.76(17) . . . . ?
C10 C11 C12 C13 -0.9(2) . . . . ?
C10 C11 C12 C15 176.16(14) . . . . ?
C8 O1 C7 C6 69.1(2) . . . . ?
C8 C13 C12 C11 -0.3(2) . . . . ?
C8 C13 C12 C15 -177.49(15) . . . . ?
C11 C10 C9 O2 179.82(15) . . . . ?
C11 C10 C9 C8 0.0(2) . . . . ?
C11 C12 C15 C16 93.4(2) . . . . ?
C34 O3 C45 C44 90.42(18) . . . . ?
C34 C33 C32 C31 0.9(2) . . . . ?
C34 C33 C32 C38 179.42(14) . . . . ?
C34 C35 C36 C31 1.0(3) . . . . ?
C1 N1 C39 C40 145.78(13) . . . . ?
C1 N1 C29 C28 -73.36(16) . . . . ?
C1 C2 C3 C4 170.38(17) . . . . ?
C31 C32 C38 C11 102.69(18) . . . . ?
C13 C8 C9 O2 178.96(14) . . . . ?
C13 C8 C9 C10 -1.2(2) . . . . ?
C13 C12 C15 C16 -89.48(19) . . . . ?
C9 C10 C11 C38 179.58(14) . . . . ?
C9 C10 C11 C12 1.1(2) . . . . ?
C9 C8 C13 C12 1.3(2) . . . . ?
C38 C32 C31 C36 176.61(15) . . . . ?
C38 C32 C31 C30 -9.5(3) . . . . ?
C38 C11 C12 C13 -179.33(14) . . . . ?
C38 C11 C12 C15 -2.2(2) . . . . ?
C12 C11 C38 C32 -89.83(19) . . . . ?
C36 C31 C30 C17 84.63(19) . . . . ?
C6 N2 C2 C1 -173.99(15) . . . . ?
C6 N2 C2 C3 0.4(2) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
C27 C28 C29 N1 -76.36(18) . . . . ?
C17 C18 C19 O5 -177.55(15) . . . . ?
C17 C18 C19 C20 2.5(3) . . . . ?
C17 C16 C15 C12 -98.8(2) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
C45 O3 C34 C33 -11.2(2) . . . . ?
C45 O3 C34 C35 169.39(14) . . . . ?
C45 C44 C43 C42 176.43(18) . . . . ?
C41 C40 C39 N1 -131.13(15) . . . . ?
C24 N4 C28 C29 174.95(14) . . . . ?
C24 N4 C28 C27 -4.2(2) . . . . ?
C24 C25 C26 C27 -2.7(3) . . . . ?
C3 C2 C1 N1 155.22(15) . . . . ?
C18 C17 C16 C15 177.99(15) . . . . ?
C18 C17 C16 C21 -1.5(2) . . . . ?
C18 C17 C30 C31 -82.40(19) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C16 C17 C30 C31 92.96(19) . . . . ?
C15 C16 C21 C20 -178.30(16) . . . . ?
C30 C31 C36 C35 -170.27(16) . . . . ?
C30 C17 C18 C19 175.32(16) . . . . ?
C30 C17 C16 C15 2.6(2) . . . . ?
C30 C17 C16 C21 -176.88(15) . . . . ?
C43 C44 C45 O3 148.88(16) . . . . ?
C7 O1 C8 C13 19.2(2) . . . . ?
C7 O1 C8 C9 -163.32(15) . . . . ?
C7 C6 C5 C4 177.94(19) . . . . ?
C25 C24 C23 O5 -95.6(2) . . . . ?
C19 O5 C23 C24 -51.3(3) . . . . ?
C19 C20 C21 C16 0.9(3) . . . . ?
C5 C6 C7 O1 179.01(17) . . . . ?
C21 C16 C15 C12 80.7(2) . . . . ?
C21 C20 C19 O5 177.31(16) . . . . ?
C21 C20 C19 C18 -2.7(3) . . . . ?
C14 O2 C9 C10 1.9(2) . . . . ?
C14 O2 C9 C8 -178.28(16) . . . . ?
C23 O5 C19 C18 113.3(2) . . . . ?
C23 O5 C19 C20 -66.8(2) . . . . ?
C23 C24 C25 C26 176.41(19) . . . . ?
C37 O4 C35 C34 -179.43(18) . . . . ?
C37 O4 C35 C36 2.0(3) . . . . ?
C22 O6 C20 C19 167.8(2) . . . . ?
C22 O6 C20 C21 -11.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.784
