# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_compound2a
_database_code_depnum_ccdc_archive 'CCDC 1908862'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;




_audit_creation_date             2019-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H82 N4 P2, Cl4 Ga, 2(C H2 Cl2)'
_chemical_formula_sum            'C70 H86 Cl8 Ga N4 P2'
_chemical_formula_weight         1398.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H44 Cl2 Ga P2 N2'
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'
Ga Ga 0.2307 1.6083 '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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9028(4)
_cell_length_b                   15.6844(6)
_cell_length_c                   21.5392(8)
_cell_angle_alpha                100.208(3)
_cell_angle_beta                 91.640(3)
_cell_angle_gamma                96.981(3)
_cell_volume                     3593.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19354
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.9240
_cell_measurement_theta_min      2.6450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1462
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 1 2 0.0537
-5 -1 -2 0.0537
1 -2 -5 0.0755
-1 2 5 0.0755
0 1 -1 0.0135
0 -1 1 0.0135

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9813 0.9944 2.1570 -0.3338 -0.0805 0.0618
-4.9813 -0.9944 -2.1570 0.3338 0.0805 -0.0618
1.0431 -2.0096 -4.9674 -0.0411 0.2054 0.0031
-1.0431 2.0096 4.9674 0.0411 -0.2054 -0.0031
0.0070 0.9996 -1.0030 -0.0143 0.0016 -0.0500
-0.0070 -0.9996 1.0030 0.0143 -0.0016 0.0500

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79596
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.623
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00   8.00   1.00   50.00    --  -17.08 -57.00-180.00   73
  2  ω    -83.00 -10.00   1.00   50.00    --  -17.08 -57.00  90.00   73
  3  ω    -53.00  81.00   1.00   50.00    --   17.08   0.00 -60.00  134
  4  ω     14.00  88.00   1.00   50.00    --   17.08  38.00 -30.00   74
  5  ω    -54.00  35.00   1.00   50.00    --   17.08 -38.00 150.00   89
  6  ω     10.00  75.00   1.00   50.00    --   17.08-131.00 174.42   65
  7  ω    -13.00  83.00   1.00   50.00    --   17.08  77.00  60.00   96
  8  ω    -31.00  53.00   1.00   50.00    --   17.08 -90.00 -84.69   84
  9  ω     30.00  71.00   1.00   50.00    --   17.08-125.00  44.96   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0644114000
_diffrn_orient_matrix_UB_12      -0.0136320000
_diffrn_orient_matrix_UB_13      0.0002717000
_diffrn_orient_matrix_UB_21      0.0022233000
_diffrn_orient_matrix_UB_22      -0.0280653000
_diffrn_orient_matrix_UB_23      -0.0295282000
_diffrn_orient_matrix_UB_31      0.0123853000
_diffrn_orient_matrix_UB_32      -0.0342570000
_diffrn_orient_matrix_UB_33      0.0158292000
_diffrn_oxdiff_digest_frames     
;
0128a3d6a6e882091b5f4e5f2f92d458db00027fbc3
;
_diffrn_oxdiff_digest_hkl        
;
01c19c2f57c697361e830ed5fa12440ea226b3
;
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14482
_reflns_number_total             21022
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_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         0.957
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         21022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+2.5495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          
'Disorder of Cl2, Cl3 , Cl4 and coressponding to the anion one CH2Cl2 over two sites (67:33).'
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl2B)=Sof(Cl3B)=Sof(Cl4B)=Sof(Cl7B)=Sof(Cl8B)=Sof(C70A)=Sof(H70C)=
 Sof(H70D)=1-FVAR(1)
 Sof(Cl2)=Sof(Cl3)=Sof(Cl4)=Sof(Cl7)=Sof(Cl8)=Sof(C70B)=Sof(H70A)=Sof(H70B)=
 FVAR(1)
 Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(2)
 Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C44(H44), C47(H47), C56(H56), C59(H59)
3.b Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70A(H70C,H70D), C70B(H70A,H70B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C40(H40),
  C41(H41), C42(H42), C52(H52), C53(H53), C54(H54), C64(H64), C65(H65),
 C66(H66), C67(H67), C68(H68)
3.d Disordered Me refined with riding coordinates:
 C11(H11A,H11B,H11C,H11D,H11E,H11F)
3.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C)
;
_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
Ga1 Ga 0.30765(2) 0.23330(2) 0.25191(2) 0.02690(6) Uani 1 1 d . . . . .
Cl1 Cl 0.25704(5) 0.31982(4) 0.33558(3) 0.03820(14) Uani 1 1 d . . . . .
Cl2 Cl 0.2326(2) 0.10391(10) 0.26402(9) 0.0822(7) Uani 0.6735(19) 1 d . . P A 1
Cl2B Cl 0.2801(4) 0.0914(2) 0.24698(18) 0.0605(8) Uani 0.3265(19) 1 d . . P A 2
Cl3 Cl 0.2091(2) 0.25595(18) 0.16764(15) 0.0451(6) Uani 0.6735(19) 1 d . . P A
1
Cl3B Cl 0.2450(5) 0.2775(4) 0.1697(3) 0.0365(9) Uani 0.3265(19) 1 d . . P A 2
Cl4 Cl 0.5068(2) 0.24651(16) 0.25277(12) 0.0542(6) Uani 0.6735(19) 1 d . . P A
1
Cl4B Cl 0.5041(5) 0.2730(3) 0.2399(3) 0.0449(9) Uani 0.3265(19) 1 d . . P A 2
P1 P 0.75588(5) 0.73540(3) 0.22361(2) 0.01825(10) Uani 1 1 d . . . . .
P2 P 0.87058(4) 0.66868(3) 0.27318(2) 0.01853(10) Uani 1 1 d . . . . .
N1 N 0.71005(15) 0.90755(10) 0.17213(8) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.69478(15) 0.97977(10) 0.26701(8) 0.0184(3) Uani 1 1 d . . . . .
N3 N 0.93715(16) 0.42785(10) 0.22828(8) 0.0223(3) Uani 1 1 d . . . . .
N4 N 0.91054(14) 0.49323(10) 0.32422(8) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.73860(17) 0.90758(12) 0.23418(9) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.6474(2) 0.97809(13) 0.16701(10) 0.0258(4) Uani 1 1 d . . . . .
H2 H 0.617722 0.992142 0.129682 0.031 Uiso 1 1 calc R . . . .
C3 C 0.63735(19) 1.02221(13) 0.22531(10) 0.0234(4) Uani 1 1 d . . . . .
H3 H 0.598886 1.072200 0.235955 0.028 Uiso 1 1 calc R . . . .
C4 C 0.73803(19) 0.84730(12) 0.11665(9) 0.0220(4) Uani 1 1 d . . . . .
C5 C 0.8570(2) 0.85635(13) 0.09417(10) 0.0241(4) Uani 1 1 d . . . . .
C6 C 0.8762(2) 0.80225(14) 0.03739(10) 0.0294(5) Uani 1 1 d . . . . .
H6 H 0.954683 0.805226 0.021405 0.035 Uiso 1 1 calc R . . . .
C7 C 0.7804(2) 0.74416(14) 0.00439(10) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.794525 0.709870 -0.033953 0.037 Uiso 1 1 calc R . . . .
C8 C 0.6636(2) 0.73699(14) 0.02838(10) 0.0299(5) Uani 1 1 d . . . . .
H8 H 0.600083 0.697711 0.005877 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6399(2) 0.78772(13) 0.08566(10) 0.0255(4) Uani 1 1 d . . . . .
C10 C 0.9635(2) 0.92027(14) 0.12886(10) 0.0288(5) Uani 1 1 d . . . . .
H10 H 0.932382 0.950700 0.167795 0.035 Uiso 1 1 calc R . . . .
C11 C 1.0100(3) 0.98922(18) 0.08986(14) 0.0587(9) Uani 1 1 d . . . . .
H11A H 1.076971 1.028460 0.112972 0.070 Uiso 0.99(3) 1 calc R . P . .
H11B H 1.038255 0.960988 0.050607 0.070 Uiso 0.99(3) 1 calc R . P . .
H11C H 0.943763 1.021441 0.081563 0.070 Uiso 0.99(3) 1 calc R . P . .
H11D H 0.962355 0.978799 0.050456 0.070 Uiso 0.01(3) 1 calc R . P . .
H11E H 1.001072 1.046271 0.112821 0.070 Uiso 0.01(3) 1 calc R . P . .
H11F H 1.095563 0.985819 0.081865 0.070 Uiso 0.01(3) 1 calc R . P . .
C12 C 1.0692(2) 0.87320(17) 0.14750(13) 0.0416(6) Uani 1 1 d . . . . .
H12A H 1.039114 0.832113 0.173441 0.062 Uiso 1 1 calc GR . . . .
H12B H 1.133398 0.915027 0.170665 0.062 Uiso 1 1 calc GR . . . .
H12C H 1.101701 0.842770 0.110162 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.5132(2) 0.77616(16) 0.11291(11) 0.0332(5) Uani 1 1 d . . . . .
H13 H 0.520442 0.808431 0.156469 0.040 Uiso 1 1 calc R . . . .
C14 C 0.4181(3) 0.8149(2) 0.07643(15) 0.0547(8) Uani 1 1 d . . . . .
H14A H 0.445953 0.875566 0.077042 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.340088 0.809395 0.095832 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.408685 0.784200 0.033530 0.082 Uiso 1 1 calc GR . . . .
C15 C 0.4688(2) 0.68055(17) 0.11497(13) 0.0421(6) Uani 1 1 d . . . . .
H15A H 0.450475 0.648725 0.072716 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.395577 0.676957 0.138586 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.532380 0.655883 0.134895 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.68213(17) 0.99636(12) 0.33462(9) 0.0186(4) Uani 1 1 d . . . . .
C17 C 0.75881(18) 1.06649(12) 0.37158(10) 0.0216(4) Uani 1 1 d . . . . .
C18 C 0.74657(19) 1.07795(13) 0.43654(10) 0.0249(4) Uani 1 1 d . . . . .
H18 H 0.795580 1.123612 0.462824 0.030 Uiso 1 1 calc R . . . .
C19 C 0.6632(2) 1.02290(14) 0.46271(10) 0.0268(4) Uani 1 1 d . . . . .
H19 H 0.658407 1.030849 0.506361 0.032 Uiso 1 1 calc R . . . .
C20 C 0.58635(19) 0.95584(14) 0.42463(10) 0.0245(4) Uani 1 1 d . . . . .
H20 H 0.529823 0.919820 0.443039 0.029 Uiso 1 1 calc R . . . .
C21 C 0.59266(17) 0.94166(12) 0.35921(9) 0.0201(4) Uani 1 1 d . . . . .
C22 C 0.8457(2) 1.13009(14) 0.34263(11) 0.0322(5) Uani 1 1 d . . . . .
H22 H 0.864862 1.100574 0.300685 0.039 Uiso 1 1 calc R . . . .
C23 C 0.7797(3) 1.20874(16) 0.33449(15) 0.0513(7) Uani 1 1 d . . . . .
H23A H 0.703655 1.188730 0.309802 0.077 Uiso 1 1 calc GR . . . .
H23B H 0.831950 1.247066 0.313345 0.077 Uiso 1 1 calc GR . . . .
H23C H 0.762339 1.239615 0.375223 0.077 Uiso 1 1 calc GR . . . .
C24 C 0.9674(2) 1.16199(17) 0.38129(13) 0.0444(6) Uani 1 1 d . . . . .
H24A H 0.951696 1.198547 0.420186 0.067 Uiso 1 1 calc GR . . . .
H24B H 1.022703 1.194792 0.357688 0.067 Uiso 1 1 calc GR . . . .
H24C H 1.004286 1.112699 0.390305 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.50116(18) 0.87213(13) 0.31778(10) 0.0252(4) Uani 1 1 d . . . . .
H25 H 0.526041 0.867697 0.274083 0.030 Uiso 1 1 calc R . . . .
C26 C 0.3712(2) 0.90071(17) 0.32067(13) 0.0398(6) Uani 1 1 d . . . . .
H26A H 0.343620 0.903573 0.362830 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.314989 0.859190 0.291924 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.373864 0.957218 0.309064 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.4993(2) 0.78199(14) 0.33586(12) 0.0331(5) Uani 1 1 d . . . . .
H27A H 0.581266 0.765413 0.334321 0.050 Uiso 1 1 calc GR . . . .
H27B H 0.444443 0.739985 0.306760 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.471179 0.784003 0.377859 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.79593(17) 0.84371(12) 0.26116(9) 0.0171(4) Uani 1 1 d . . . . .
C29 C 0.88075(17) 0.87477(12) 0.31803(9) 0.0184(4) Uani 1 1 d . . . . .
C30 C 0.98971(18) 0.93044(13) 0.31427(10) 0.0252(4) Uani 1 1 d . . . . .
H30 H 1.007575 0.948593 0.276330 0.030 Uiso 1 1 calc R . . . .
C31 C 1.0715(2) 0.95890(15) 0.36656(11) 0.0325(5) Uani 1 1 d . . . . .
H31 H 1.144184 0.995140 0.363192 0.039 Uiso 1 1 calc R . . . .
C32 C 1.0454(2) 0.93373(15) 0.42334(11) 0.0325(5) Uani 1 1 d . . . . .
H32 H 1.099551 0.953971 0.458466 0.039 Uiso 1 1 calc R . . . .
C33 C 0.9384(2) 0.87812(13) 0.42807(10) 0.0276(5) Uani 1 1 d . . . . .
H33 H 0.920872 0.860890 0.466356 0.033 Uiso 1 1 calc R . . . .
C34 C 0.85716(19) 0.84810(12) 0.37564(9) 0.0218(4) Uani 1 1 d . . . . .
H34 H 0.786404 0.809896 0.378914 0.026 Uiso 1 1 calc R . . . .
C35 C 0.88761(17) 0.49696(11) 0.26222(9) 0.0181(4) Uani 1 1 d . . . . .
C36 C 0.9927(2) 0.38393(13) 0.26951(11) 0.0262(4) Uani 1 1 d . . . . .
H36 H 1.033850 0.335355 0.258206 0.031 Uiso 1 1 calc R . . . .
C37 C 0.97661(19) 0.42373(12) 0.32856(10) 0.0241(4) Uani 1 1 d . . . . .
H37 H 1.004448 0.407873 0.365592 0.029 Uiso 1 1 calc R . . . .
C38 C 0.9560(2) 0.41523(13) 0.16126(11) 0.0289(5) Uani 1 1 d . . . . .
C39 C 1.0461(2) 0.47361(15) 0.14021(13) 0.0383(6) Uani 1 1 d . . . . .
C40 C 1.0617(3) 0.46029(17) 0.07506(14) 0.0505(8) Uani 1 1 d . . . . .
H40 H 1.120370 0.497528 0.058959 0.061 Uiso 1 1 calc R . . . .
C41 C 0.9919(3) 0.39331(18) 0.03436(14) 0.0557(9) Uani 1 1 d . . . . .
H41 H 1.002820 0.386861 -0.008811 0.067 Uiso 1 1 calc R . . . .
C42 C 0.9063(3) 0.33569(16) 0.05667(12) 0.0485(7) Uani 1 1 d . . . . .
H42 H 0.861047 0.290197 0.028475 0.058 Uiso 1 1 calc R . . . .
C43 C 0.8865(3) 0.34474(14) 0.12116(11) 0.0355(6) Uani 1 1 d . . . . .
C44 C 1.1290(2) 0.54492(16) 0.18484(15) 0.0438(7) Uani 1 1 d . . . . .
H44 H 1.094168 0.550303 0.226591 0.053 Uiso 1 1 calc R . . . .
C45 C 1.1336(2) 0.63410(17) 0.16431(16) 0.0527(8) Uani 1 1 d . . . . .
H45A H 1.168247 0.630897 0.123622 0.079 Uiso 1 1 calc GR . . . .
H45B H 1.183969 0.677501 0.194571 0.079 Uiso 1 1 calc GR . . . .
H45C H 1.051295 0.649661 0.161898 0.079 Uiso 1 1 calc GR . . . .
C46 C 1.2597(3) 0.5190(2) 0.19122(19) 0.0675(10) Uani 1 1 d . . . . .
H46A H 1.254624 0.463614 0.204789 0.101 Uiso 1 1 calc GR . . . .
H46B H 1.309263 0.562537 0.221757 0.101 Uiso 1 1 calc GR . . . .
H46C H 1.296930 0.514588 0.151104 0.101 Uiso 1 1 calc GR . . . .
C47 C 0.7973(3) 0.27807(15) 0.14602(12) 0.0423(6) Uani 1 1 d . . . . .
H47 H 0.769724 0.306052 0.186667 0.051 Uiso 1 1 calc R . . . .
C48 C 0.6834(3) 0.24256(18) 0.10237(14) 0.0596(9) Uani 1 1 d . . . . .
H48A H 0.644516 0.290312 0.092032 0.089 Uiso 1 1 calc GR . . . .
H48B H 0.626357 0.206854 0.123152 0.089 Uiso 1 1 calc GR . . . .
H48C H 0.707623 0.208109 0.064365 0.089 Uiso 1 1 calc GR . . . .
C49 C 0.8647(3) 0.20053(16) 0.15724(14) 0.0586(9) Uani 1 1 d . . . . .
H49A H 0.892281 0.172096 0.117859 0.088 Uiso 1 1 calc GR . . . .
H49B H 0.809010 0.159662 0.174540 0.088 Uiso 1 1 calc GR . . . .
H49C H 0.934742 0.221657 0.186275 0.088 Uiso 1 1 calc GR . . . .
C50 C 0.88321(18) 0.55309(11) 0.37993(9) 0.0185(4) Uani 1 1 d . . . . .
C51 C 0.98408(19) 0.60704(13) 0.41389(10) 0.0253(4) Uani 1 1 d . . . . .
C52 C 0.9596(2) 0.65980(14) 0.46979(11) 0.0322(5) Uani 1 1 d . . . . .
H52 H 1.024562 0.695681 0.493794 0.039 Uiso 1 1 calc R . . . .
C53 C 0.8414(2) 0.66029(14) 0.49056(11) 0.0339(5) Uani 1 1 d . . . . .
H53 H 0.827330 0.696304 0.528173 0.041 Uiso 1 1 calc R . . . .
C54 C 0.7437(2) 0.60731(13) 0.45557(10) 0.0284(5) Uani 1 1 d . . . . .
H54 H 0.664049 0.609142 0.469646 0.034 Uiso 1 1 calc R . . . .
C55 C 0.76177(18) 0.55114(12) 0.39963(9) 0.0202(4) Uani 1 1 d . . . . .
C56 C 1.1159(2) 0.61093(15) 0.39176(12) 0.0353(5) Uani 1 1 d . . . . .
H56 H 1.113732 0.575380 0.349365 0.042 Uiso 1 1 calc R . . . .
C57 C 1.1685(2) 0.70474(17) 0.38770(14) 0.0452(6) Uani 1 1 d . . . . .
H57A H 1.113799 0.728127 0.361305 0.068 Uiso 1 1 calc GR . . . .
H57B H 1.248370 0.704974 0.370008 0.068 Uiso 1 1 calc GR . . . .
H57C H 1.176417 0.739929 0.429240 0.068 Uiso 1 1 calc GR . . . .
C58 C 1.1992(2) 0.57266(19) 0.43555(16) 0.0564(8) Uani 1 1 d . . . . .
H58A H 1.201043 0.605738 0.477649 0.085 Uiso 1 1 calc GR . . . .
H58B H 1.281562 0.575413 0.420705 0.085 Uiso 1 1 calc GR . . . .
H58C H 1.167186 0.512909 0.435659 0.085 Uiso 1 1 calc GR . . . .
C59 C 0.65335(18) 0.49070(13) 0.36415(10) 0.0228(4) Uani 1 1 d . . . . .
H59 H 0.684413 0.456765 0.326558 0.027 Uiso 1 1 calc R . . . .
C60 C 0.5549(2) 0.54271(16) 0.34208(12) 0.0343(5) Uani 1 1 d . . . . .
H60A H 0.523207 0.576751 0.378169 0.051 Uiso 1 1 calc GR . . . .
H60B H 0.488497 0.502992 0.318815 0.051 Uiso 1 1 calc GR . . . .
H60C H 0.591402 0.580837 0.315465 0.051 Uiso 1 1 calc GR . . . .
C61 C 0.5973(2) 0.42655(15) 0.40470(12) 0.0370(5) Uani 1 1 d . . . . .
H61A H 0.659378 0.392847 0.416112 0.055 Uiso 1 1 calc GR . . . .
H61B H 0.529956 0.388166 0.381163 0.055 Uiso 1 1 calc GR . . . .
H61C H 0.567397 0.458401 0.442251 0.055 Uiso 1 1 calc GR . . . .
C62 C 0.82982(17) 0.56052(11) 0.23539(9) 0.0178(4) Uani 1 1 d . . . . .
C63 C 0.74565(19) 0.52822(12) 0.17809(9) 0.0211(4) Uani 1 1 d . . . . .
C64 C 0.7684(2) 0.55660(13) 0.12068(10) 0.0266(4) Uani 1 1 d . . . . .
H64 H 0.837764 0.596318 0.117865 0.032 Uiso 1 1 calc R . . . .
C65 C 0.6883(2) 0.52582(14) 0.06824(10) 0.0341(5) Uani 1 1 d . . . . .
H65 H 0.705357 0.543923 0.030199 0.041 Uiso 1 1 calc R . . . .
C66 C 0.5832(2) 0.46841(15) 0.07204(11) 0.0375(6) Uani 1 1 d . . . . .
H66 H 0.529200 0.448644 0.036812 0.045 Uiso 1 1 calc R . . . .
C67 C 0.5585(2) 0.44045(14) 0.12823(11) 0.0339(5) Uani 1 1 d . . . . .
H67 H 0.487381 0.402310 0.131010 0.041 Uiso 1 1 calc R . . . .
C68 C 0.64019(19) 0.46945(13) 0.18073(10) 0.0250(4) Uani 1 1 d . . . . .
H68 H 0.624067 0.449242 0.218115 0.030 Uiso 1 1 calc R . . . .
Cl5 Cl 0.45250(6) 0.75292(4) 0.51188(3) 0.03615(13) Uani 1 1 d . . . . .
Cl6 Cl 0.68419(6) 0.86085(4) 0.55857(4) 0.04753(17) Uani 1 1 d . . . . .
C69 C 0.5391(2) 0.81575(16) 0.57882(12) 0.0367(5) Uani 1 1 d . . . . .
H69A H 0.493643 0.862348 0.597810 0.044 Uiso 1 1 calc R . . . .
H69B H 0.550259 0.779020 0.609810 0.044 Uiso 1 1 calc R . . . .
Cl7 Cl 0.61638(8) 0.94017(6) -0.12157(4) 0.0371(3) Uani 0.6735(19) 1 d . . P A
1
Cl7B Cl 0.55656(18) 0.89447(14) -0.07815(11) 0.0475(6) Uani 0.3265(19) 1 d . .
P A 2
Cl8 Cl 0.67664(16) 1.01681(11) 0.00987(7) 0.0470(3) Uani 0.6735(19) 1 d . . P A
1
Cl8B Cl 0.7340(3) 1.0255(2) 0.00255(14) 0.0409(6) Uani 0.3265(19) 1 d . . P A 2
C70A C 0.7124(8) 0.9399(6) -0.0647(4) 0.0398(19) Uani 0.3265(19) 1 d . . P A 2
H70C H 0.740581 0.962632 -0.101600 0.048 Uiso 0.3265(19) 1 calc R . P A 2
H70D H 0.762179 0.894612 -0.058359 0.048 Uiso 0.3265(19) 1 calc R . P A 2
C70B C 0.6503(5) 0.9196(3) -0.0462(2) 0.0418(10) Uani 0.6735(19) 1 d . . P A 1
H70A H 0.723198 0.889666 -0.047131 0.050 Uiso 0.6735(19) 1 calc R . P A 1
H70B H 0.581849 0.881626 -0.033901 0.050 Uiso 0.6735(19) 1 calc R . P A 1


_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
Ga1 Cl1 2.1831(6) . ?
Ga1 Cl2 2.1571(16) . ?
Ga1 Cl2B 2.193(3) . ?
Ga1 Cl3 2.187(3) . ?
Ga1 Cl3B 2.136(6) . ?
Ga1 Cl4 2.156(3) . ?
Ga1 Cl4B 2.193(5) . ?
P1 P2 2.1065(7) . ?
P1 C28 1.7444(19) . ?
P2 C62 1.7449(18) . ?
N1 C1 1.363(2) . ?
N1 C2 1.388(2) . ?
N1 C4 1.451(2) . ?
N2 C1 1.370(2) . ?
N2 C3 1.387(2) . ?
N2 C16 1.447(2) . ?
N3 C35 1.373(2) . ?
N3 C36 1.385(3) . ?
N3 C38 1.446(3) . ?
N4 C35 1.364(3) . ?
N4 C37 1.392(2) . ?
N4 C50 1.449(2) . ?
C1 C28 1.439(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.336(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(3) . ?
C4 C9 1.400(3) . ?
C5 C6 1.396(3) . ?
C5 C10 1.521(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(3) . ?
C9 C13 1.519(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.531(3) . ?
C10 C12 1.523(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C11 H11F 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.529(3) . ?
C13 C15 1.528(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.404(3) . ?
C16 C21 1.398(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.518(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(3) . ?
C21 C25 1.523(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.534(4) . ?
C22 C24 1.527(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.537(3) . ?
C25 C27 1.530(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.486(3) . ?
C29 C30 1.399(3) . ?
C29 C34 1.399(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(3) . ?
C34 H34 0.9300 . ?
C35 C62 1.435(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.340(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.401(3) . ?
C38 C43 1.401(3) . ?
C39 C40 1.400(4) . ?
C39 C44 1.522(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.376(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.397(3) . ?
C43 C47 1.519(3) . ?
C44 H44 0.9800 . ?
C44 C45 1.536(3) . ?
C44 C46 1.538(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9800 . ?
C47 C48 1.521(4) . ?
C47 C49 1.546(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.403(3) . ?
C50 C55 1.400(3) . ?
C51 C52 1.387(3) . ?
C51 C56 1.525(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.376(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.382(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.395(3) . ?
C55 C59 1.516(3) . ?
C56 H56 0.9800 . ?
C56 C57 1.531(3) . ?
C56 C58 1.536(3) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59 0.9800 . ?
C59 C60 1.538(3) . ?
C59 C61 1.530(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.491(3) . ?
C63 C64 1.405(3) . ?
C63 C68 1.393(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.385(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.383(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.381(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.393(3) . ?
C68 H68 0.9300 . ?
Cl5 C69 1.770(2) . ?
Cl6 C69 1.752(3) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
Cl7 C70B 1.749(4) . ?
Cl7B C70A 1.756(9) . ?
Cl8 C70B 1.757(4) . ?
Cl8B C70A 1.781(9) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70B H70A 0.9700 . ?
C70B H70B 0.9700 . ?

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
Cl1 Ga1 Cl2B 120.02(10) . . ?
Cl1 Ga1 Cl3 110.15(8) . . ?
Cl1 Ga1 Cl4B 106.57(16) . . ?
Cl2 Ga1 Cl1 104.78(5) . . ?
Cl2 Ga1 Cl3 105.34(10) . . ?
Cl3B Ga1 Cl1 108.78(19) . . ?
Cl3B Ga1 Cl2B 115.46(18) . . ?
Cl3B Ga1 Cl4B 94.55(18) . . ?
Cl4 Ga1 Cl1 107.44(7) . . ?
Cl4 Ga1 Cl2 110.86(9) . . ?
Cl4 Ga1 Cl3 117.56(10) . . ?
Cl4B Ga1 Cl2B 108.01(15) . . ?
C28 P1 P2 102.33(7) . . ?
C62 P2 P1 102.00(7) . . ?
C1 N1 C2 109.66(16) . . ?
C1 N1 C4 128.97(15) . . ?
C2 N1 C4 121.37(16) . . ?
C1 N2 C3 109.68(16) . . ?
C1 N2 C16 124.48(15) . . ?
C3 N2 C16 124.12(15) . . ?
C35 N3 C36 109.35(17) . . ?
C35 N3 C38 125.22(16) . . ?
C36 N3 C38 123.81(16) . . ?
C35 N4 C37 109.61(16) . . ?
C35 N4 C50 128.68(15) . . ?
C37 N4 C50 121.53(16) . . ?
N1 C1 N2 105.46(15) . . ?
N1 C1 C28 128.33(16) . . ?
N2 C1 C28 126.12(17) . . ?
N1 C2 H2 126.1 . . ?
C3 C2 N1 107.76(17) . . ?
C3 C2 H2 126.1 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.44(17) . . ?
C2 C3 H3 126.3 . . ?
C5 C4 N1 118.95(18) . . ?
C5 C4 C9 123.70(18) . . ?
C9 C4 N1 117.13(18) . . ?
C4 C5 C10 123.22(18) . . ?
C6 C5 C4 116.8(2) . . ?
C6 C5 C10 120.0(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C13 122.49(18) . . ?
C8 C9 C4 117.0(2) . . ?
C8 C9 C13 120.5(2) . . ?
C5 C10 H10 107.6 . . ?
C5 C10 C11 111.5(2) . . ?
C5 C10 C12 111.52(18) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 110.7(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.6 . . ?
C9 C13 C14 111.1(2) . . ?
C9 C13 C15 112.08(19) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 110.6(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.53(17) . . ?
C21 C16 N2 117.65(17) . . ?
C21 C16 C17 123.82(18) . . ?
C16 C17 C22 122.30(18) . . ?
C18 C17 C16 116.49(19) . . ?
C18 C17 C22 121.13(18) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.27(19) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C25 122.98(18) . . ?
C20 C21 C16 116.74(18) . . ?
C20 C21 C25 120.22(18) . . ?
C17 C22 H22 108.2 . . ?
C17 C22 C23 109.1(2) . . ?
C17 C22 C24 113.6(2) . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C24 C22 C23 109.5(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.9 . . ?
C21 C25 C26 109.57(17) . . ?
C21 C25 C27 112.78(17) . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C27 C25 C26 110.50(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 P1 115.69(14) . . ?
C1 C28 C29 118.12(16) . . ?
C29 C28 P1 126.18(13) . . ?
C30 C29 C28 119.83(18) . . ?
C34 C29 C28 121.98(17) . . ?
C34 C29 C30 118.17(18) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(2) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.71(19) . . ?
C33 C34 H34 119.6 . . ?
N3 C35 C62 125.09(18) . . ?
N4 C35 N3 105.72(16) . . ?
N4 C35 C62 129.13(17) . . ?
N3 C36 H36 126.0 . . ?
C37 C36 N3 107.96(17) . . ?
C37 C36 H36 126.0 . . ?
N4 C37 H37 126.3 . . ?
C36 C37 N4 107.33(18) . . ?
C36 C37 H37 126.3 . . ?
C39 C38 N3 117.6(2) . . ?
C39 C38 C43 123.5(2) . . ?
C43 C38 N3 118.90(19) . . ?
C38 C39 C44 123.0(2) . . ?
C40 C39 C38 116.3(2) . . ?
C40 C39 C44 120.6(2) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C47 122.3(2) . . ?
C42 C43 C38 117.0(2) . . ?
C42 C43 C47 120.6(2) . . ?
C39 C44 H44 107.7 . . ?
C39 C44 C45 112.2(2) . . ?
C39 C44 C46 110.4(2) . . ?
C45 C44 H44 107.7 . . ?
C45 C44 C46 111.0(2) . . ?
C46 C44 H44 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47 108.2 . . ?
C43 C47 C48 113.8(2) . . ?
C43 C47 C49 109.7(2) . . ?
C48 C47 H47 108.2 . . ?
C48 C47 C49 108.5(2) . . ?
C49 C47 H47 108.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N4 116.79(17) . . ?
C55 C50 N4 119.86(16) . . ?
C55 C50 C51 123.22(18) . . ?
C50 C51 C56 123.35(19) . . ?
C52 C51 C50 117.0(2) . . ?
C52 C51 C56 119.63(19) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.6(2) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(2) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.5(2) . . ?
C55 C54 H54 119.2 . . ?
C50 C55 C59 123.29(17) . . ?
C54 C55 C50 116.60(18) . . ?
C54 C55 C59 120.10(18) . . ?
C51 C56 H56 108.1 . . ?
C51 C56 C57 110.86(19) . . ?
C51 C56 C58 110.8(2) . . ?
C57 C56 H56 108.1 . . ?
C57 C56 C58 110.8(2) . . ?
C58 C56 H56 108.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 107.9 . . ?
C55 C59 C60 111.21(17) . . ?
C55 C59 C61 110.71(17) . . ?
C60 C59 H59 107.9 . . ?
C61 C59 H59 107.9 . . ?
C61 C59 C60 110.99(18) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C35 C62 P2 115.26(14) . . ?
C35 C62 C63 117.48(16) . . ?
C63 C62 P2 127.23(14) . . ?
C64 C63 C62 121.69(18) . . ?
C68 C63 C62 120.15(18) . . ?
C68 C63 C64 118.16(19) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.5(2) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.5(2) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.9(2) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 119.9(2) . . ?
C68 C67 H67 120.0 . . ?
C63 C68 C67 121.0(2) . . ?
C63 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
Cl5 C69 H69A 109.3 . . ?
Cl5 C69 H69B 109.3 . . ?
Cl6 C69 Cl5 111.43(14) . . ?
Cl6 C69 H69A 109.3 . . ?
Cl6 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
Cl7B C70A Cl8B 111.6(5) . . ?
Cl7B C70A H70C 109.3 . . ?
Cl7B C70A H70D 109.3 . . ?
Cl8B C70A H70C 109.3 . . ?
Cl8B C70A H70D 109.3 . . ?
H70C C70A H70D 108.0 . . ?
Cl7 C70B Cl8 111.4(2) . . ?
Cl7 C70B H70A 109.3 . . ?
Cl7 C70B H70B 109.3 . . ?
Cl8 C70B H70A 109.3 . . ?
Cl8 C70B H70B 109.3 . . ?
H70A C70B H70B 108.0 . . ?

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
P1 P2 C62 C35 -175.71(13) . . . . ?
P1 P2 C62 C63 6.21(18) . . . . ?
P1 C28 C29 C30 117.94(19) . . . . ?
P1 C28 C29 C34 -60.2(2) . . . . ?
P2 P1 C28 C1 175.40(13) . . . . ?
P2 P1 C28 C29 -5.68(18) . . . . ?
P2 C62 C63 C64 58.0(3) . . . . ?
P2 C62 C63 C68 -120.99(19) . . . . ?
N1 C1 C28 P1 -35.6(3) . . . . ?
N1 C1 C28 C29 145.35(19) . . . . ?
N1 C2 C3 N2 0.6(2) . . . . ?
N1 C4 C5 C6 -174.15(17) . . . . ?
N1 C4 C5 C10 6.7(3) . . . . ?
N1 C4 C9 C8 172.65(17) . . . . ?
N1 C4 C9 C13 -8.7(3) . . . . ?
N2 C1 C28 P1 140.44(17) . . . . ?
N2 C1 C28 C29 -38.6(3) . . . . ?
N2 C16 C17 C18 -177.68(16) . . . . ?
N2 C16 C17 C22 5.7(3) . . . . ?
N2 C16 C21 C20 176.75(16) . . . . ?
N2 C16 C21 C25 -6.0(3) . . . . ?
N3 C35 C62 P2 -136.51(17) . . . . ?
N3 C35 C62 C63 41.8(3) . . . . ?
N3 C36 C37 N4 -0.1(2) . . . . ?
N3 C38 C39 C40 -179.46(19) . . . . ?
N3 C38 C39 C44 4.0(3) . . . . ?
N3 C38 C43 C42 179.1(2) . . . . ?
N3 C38 C43 C47 -3.7(3) . . . . ?
N4 C35 C62 P2 40.2(3) . . . . ?
N4 C35 C62 C63 -141.5(2) . . . . ?
N4 C50 C51 C52 -175.34(18) . . . . ?
N4 C50 C51 C56 5.7(3) . . . . ?
N4 C50 C55 C54 176.56(17) . . . . ?
N4 C50 C55 C59 -2.1(3) . . . . ?
C1 N1 C2 C3 0.3(2) . . . . ?
C1 N1 C4 C5 -78.8(3) . . . . ?
C1 N1 C4 C9 106.5(2) . . . . ?
C1 N2 C3 C2 -1.2(2) . . . . ?
C1 N2 C16 C17 112.5(2) . . . . ?
C1 N2 C16 C21 -68.1(2) . . . . ?
C1 C28 C29 C30 -63.2(2) . . . . ?
C1 C28 C29 C34 118.7(2) . . . . ?
C2 N1 C1 N2 -1.1(2) . . . . ?
C2 N1 C1 C28 175.65(19) . . . . ?
C2 N1 C4 C5 100.2(2) . . . . ?
C2 N1 C4 C9 -74.5(2) . . . . ?
C3 N2 C1 N1 1.4(2) . . . . ?
C3 N2 C1 C28 -175.40(18) . . . . ?
C3 N2 C16 C17 -84.0(2) . . . . ?
C3 N2 C16 C21 95.3(2) . . . . ?
C4 N1 C1 N2 178.04(18) . . . . ?
C4 N1 C1 C28 -5.3(3) . . . . ?
C4 N1 C2 C3 -178.85(19) . . . . ?
C4 C5 C6 C7 1.6(3) . . . . ?
C4 C5 C10 C11 -117.1(2) . . . . ?
C4 C5 C10 C12 118.6(2) . . . . ?
C4 C9 C13 C14 107.6(2) . . . . ?
C4 C9 C13 C15 -128.1(2) . . . . ?
C5 C4 C9 C8 -1.8(3) . . . . ?
C5 C4 C9 C13 176.83(19) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C6 C5 C10 C11 63.7(3) . . . . ?
C6 C5 C10 C12 -60.6(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C4 1.6(3) . . . . ?
C7 C8 C9 C13 -177.1(2) . . . . ?
C8 C9 C13 C14 -73.7(3) . . . . ?
C8 C9 C13 C15 50.5(3) . . . . ?
C9 C4 C5 C6 0.2(3) . . . . ?
C9 C4 C5 C10 -178.92(19) . . . . ?
C10 C5 C6 C7 -179.19(19) . . . . ?
C16 N2 C1 N1 166.90(17) . . . . ?
C16 N2 C1 C28 -9.9(3) . . . . ?
C16 N2 C3 C2 -166.81(18) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C16 C17 C22 C23 93.0(2) . . . . ?
C16 C17 C22 C24 -144.6(2) . . . . ?
C16 C21 C25 C26 -108.3(2) . . . . ?
C16 C21 C25 C27 128.1(2) . . . . ?
C17 C16 C21 C20 -4.0(3) . . . . ?
C17 C16 C21 C25 173.27(17) . . . . ?
C17 C18 C19 C20 -1.9(3) . . . . ?
C18 C17 C22 C23 -83.4(3) . . . . ?
C18 C17 C22 C24 39.0(3) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C20 C21 C16 1.9(3) . . . . ?
C19 C20 C21 C25 -175.40(18) . . . . ?
C20 C21 C25 C26 68.8(2) . . . . ?
C20 C21 C25 C27 -54.8(2) . . . . ?
C21 C16 C17 C18 3.0(3) . . . . ?
C21 C16 C17 C22 -173.60(19) . . . . ?
C22 C17 C18 C19 176.65(19) . . . . ?
C28 C29 C30 C31 -178.75(18) . . . . ?
C28 C29 C34 C33 179.87(17) . . . . ?
C29 C30 C31 C32 -1.0(3) . . . . ?
C30 C29 C34 C33 1.7(3) . . . . ?
C30 C31 C32 C33 1.4(3) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C32 C33 C34 C29 -1.3(3) . . . . ?
C34 C29 C30 C31 -0.5(3) . . . . ?
C35 N3 C36 C37 1.0(2) . . . . ?
C35 N3 C38 C39 68.3(3) . . . . ?
C35 N3 C38 C43 -113.3(2) . . . . ?
C35 N4 C37 C36 -1.0(2) . . . . ?
C35 N4 C50 C51 -107.7(2) . . . . ?
C35 N4 C50 C55 76.3(3) . . . . ?
C35 C62 C63 C64 -120.1(2) . . . . ?
C35 C62 C63 C68 61.0(2) . . . . ?
C36 N3 C35 N4 -1.6(2) . . . . ?
C36 N3 C35 C62 175.76(18) . . . . ?
C36 N3 C38 C39 -95.7(2) . . . . ?
C36 N3 C38 C43 82.8(3) . . . . ?
C37 N4 C35 N3 1.5(2) . . . . ?
C37 N4 C35 C62 -175.65(19) . . . . ?
C37 N4 C50 C51 67.0(2) . . . . ?
C37 N4 C50 C55 -109.0(2) . . . . ?
C38 N3 C35 N4 -167.47(19) . . . . ?
C38 N3 C35 C62 9.9(3) . . . . ?
C38 N3 C36 C37 167.16(19) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C38 C39 C44 C45 -131.7(2) . . . . ?
C38 C39 C44 C46 103.9(3) . . . . ?
C38 C43 C47 C48 146.2(2) . . . . ?
C38 C43 C47 C49 -92.0(3) . . . . ?
C39 C38 C43 C42 -2.6(3) . . . . ?
C39 C38 C43 C47 174.7(2) . . . . ?
C39 C40 C41 C42 -1.6(4) . . . . ?
C40 C39 C44 C45 51.8(3) . . . . ?
C40 C39 C44 C46 -72.6(3) . . . . ?
C40 C41 C42 C43 1.1(4) . . . . ?
C41 C42 C43 C38 0.9(4) . . . . ?
C41 C42 C43 C47 -176.4(3) . . . . ?
C42 C43 C47 C48 -36.6(3) . . . . ?
C42 C43 C47 C49 85.2(3) . . . . ?
C43 C38 C39 C40 2.2(3) . . . . ?
C43 C38 C39 C44 -174.4(2) . . . . ?
C44 C39 C40 C41 176.6(2) . . . . ?
C50 N4 C35 N3 176.78(17) . . . . ?
C50 N4 C35 C62 -0.4(3) . . . . ?
C50 N4 C37 C36 -176.59(17) . . . . ?
C50 C51 C52 C53 -1.0(3) . . . . ?
C50 C51 C56 C57 124.5(2) . . . . ?
C50 C51 C56 C58 -112.2(2) . . . . ?
C50 C55 C59 C60 -119.5(2) . . . . ?
C50 C55 C59 C61 116.6(2) . . . . ?
C51 C50 C55 C54 0.8(3) . . . . ?
C51 C50 C55 C59 -177.88(18) . . . . ?
C51 C52 C53 C54 0.1(3) . . . . ?
C52 C51 C56 C57 -54.5(3) . . . . ?
C52 C51 C56 C58 68.8(3) . . . . ?
C52 C53 C54 C55 1.4(3) . . . . ?
C53 C54 C55 C50 -1.8(3) . . . . ?
C53 C54 C55 C59 176.97(19) . . . . ?
C54 C55 C59 C60 61.9(2) . . . . ?
C54 C55 C59 C61 -62.0(2) . . . . ?
C55 C50 C51 C52 0.5(3) . . . . ?
C55 C50 C51 C56 -178.47(19) . . . . ?
C56 C51 C52 C53 178.0(2) . . . . ?
C62 C63 C64 C65 -179.69(19) . . . . ?
C62 C63 C68 C67 178.12(19) . . . . ?
C63 C64 C65 C66 1.6(3) . . . . ?
C64 C63 C68 C67 -0.9(3) . . . . ?
C64 C65 C66 C67 -0.9(4) . . . . ?
C65 C66 C67 C68 -0.7(4) . . . . ?
C66 C67 C68 C63 1.6(3) . . . . ?
C68 C63 C64 C65 -0.7(3) . . . . ?

_olex2_date_sample_data_collection 2019-01-28
_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 1.108
_oxdiff_exptl_absorpt_empirical_full_min 0.894
####################################################################### 
# 
# 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_compound3a
_database_code_depnum_ccdc_archive 'CCDC 1908864'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;




_audit_creation_date             2019-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H82 N4 P2, 2(Cl4 Ga), 6(C H2 Cl2)'
_chemical_formula_sum            'C74 H94 Cl20 Ga2 N4 P2'
_chemical_formula_weight         1949.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C74 H94 Cl20 Ga2 N4 P2'
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'
Ga Ga -1.2846 0.7763 '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'
P P 0.2955 0.4335 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5173(2)
_cell_length_b                   15.6525(2)
_cell_length_c                   19.9706(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.5820(10)
_cell_angle_gamma                90
_cell_volume                     4537.73(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35248
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2240
_cell_measurement_theta_min      3.5460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.803
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1996
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0475
1 0 0 0.0475
0 1 0 0.0441
0 -1 0 0.0441
0 0 -1 0.0727
0 0 1 0.0727
4 5 4 0.0568
-4 -5 -4 0.0568
5 -1 3 0.0456
-5 1 -3 0.0456

_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 0.0000 -0.0000 -0.0618 0.0077 -0.0859
1.0000 0.0000 0.0000 0.0618 -0.0077 0.0859
-0.0000 1.0000 0.0000 -0.0799 -0.0105 0.0565
0.0000 -1.0000 -0.0000 0.0799 0.0105 -0.0565
-0.0000 -0.0000 -1.0000 -0.0039 0.0766 0.0087
0.0000 0.0000 1.0000 0.0039 -0.0766 -0.0087
4.0000 5.0000 4.0000 -0.1371 -0.3896 0.5914
-4.0000 -5.0000 -4.0000 0.1371 0.3896 -0.5914
5.0000 -1.0000 3.0000 0.4004 -0.2578 0.3472
-5.0000 1.0000 -3.0000 -0.4004 0.2578 -0.3472

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80119
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.492
_diffrn_reflns_theta_min         3.588
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    3.46    --  -38.50  57.00  30.00   94
  2  ω   -116.00  -5.00   1.00    3.46    --  -38.50 -19.00   0.00  111
  3  ω    -64.00  30.00   1.00    3.46    --  -38.50  57.00 150.00   94
  4  ω   -110.00  -8.00   1.00    3.46    --  -38.50 -77.00-120.00  102
  5  ω     12.00 114.00   1.00    3.46    --   42.45  77.00 120.00  102
  6  ω     17.00 111.00   1.00    3.46    --   42.45  57.00-120.00   94
  7  ω     12.00 114.00   1.00    3.46    --   42.45  77.00  60.00  102
  8  ω     20.00  94.00   1.00    3.46    --   42.45-121.00-128.00   74
  9  ω      1.00  81.00   1.00    3.46    --   42.45 -99.00 -60.00   80
 10  ω     23.00  96.00   1.00    3.46    --   42.45-125.00  60.00   73
 11  ω     12.00 114.00   1.00    3.46    --   42.45  77.00 -30.00  102
 12  ω     17.00 111.00   1.00    3.46    --   42.45  57.00  60.00   94
 13  ω     12.00 114.00   1.00    3.46    --   42.45  77.00-120.00  102
 14  ω      9.00  35.00   1.00    3.46    --   42.45  86.00 163.87   26
 15  ω     22.00 113.00   1.00    3.46    --   42.45  38.00-120.00   91
 16  ω     81.00 178.00   1.00   13.82    --  111.00  76.00-169.71   97
 17  ω     81.00 178.00   1.00   13.82    --  111.00  75.00  50.25   97
 18  ω     83.00 178.00   1.00   13.82    --  111.00  67.00-142.61   95
 19  ω     31.00 110.00   1.00   13.82    --  111.00 -94.00  30.00   79
 20  ω     84.00 178.00   1.00   13.82    --  111.00  63.00 162.29   94
 21  ω     84.00 178.00   1.00   13.82    --  111.00  66.00-136.65   94
 22  ω     81.00 178.00   1.00   13.82    --  111.00  77.00  60.00   97
 23  ω     31.00 110.00   1.00   13.82    --  111.00 -94.00-120.00   79
 24  ω     85.00 178.00   1.00   13.82    --  111.00  61.00-150.00   93
 25  ω     85.00 178.00   1.00   13.82    --  111.00  61.00-120.00   93
 26  ω     85.00 178.00   1.00   13.82    --  111.00  61.00  90.00   93
 27  ω     85.00 178.00   1.00   13.82    --  111.00  61.00 -60.00   93
 28  ω     81.00 178.00   1.00   13.82    --  111.00  77.00-180.00   97
 29  ω     87.00 178.00   1.00   13.82    --  111.00  50.00  66.82   91
 30  ω     41.00 118.00   1.00   13.82    --  111.00-125.00  30.00   77
 31  ω     31.00 110.00   1.00   13.82    --  111.00 -94.00 150.00   79
 32  ω     81.00 178.00   1.00   13.82    --  111.00  77.00 -30.00   97
 33  ω     81.00 173.00   1.00   13.82    --  111.00  77.00   0.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0617718000
_diffrn_orient_matrix_UB_12      -0.0799238000
_diffrn_orient_matrix_UB_13      0.0038684000
_diffrn_orient_matrix_UB_21      -0.0077207000
_diffrn_orient_matrix_UB_22      -0.0104961000
_diffrn_orient_matrix_UB_23      -0.0765662000
_diffrn_orient_matrix_UB_31      0.0859418000
_diffrn_orient_matrix_UB_32      0.0564612000
_diffrn_orient_matrix_UB_33      -0.0086808000
_diffrn_oxdiff_digest_frames     
;
014e9cd53f574c3d4b95f5dc96a3b6f253000278c3d
;
_diffrn_oxdiff_digest_hkl        
;
017478698c30385d2118462c2071e4c80a97d2
;
_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                8498
_reflns_number_total             9445
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (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         1.322
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         9445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.058
_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)+(0.0635P)²+8.2774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          
'Disorder of Cl3 and Cl4 over two sites (69:31). Disorder of one CH2Cl2 over two sites (82:18).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl9B) = Uanis(Cl9)
Uanis(C37) = Uanis(C37B)
Uanis(Cl10) = Uanis(Cl11)
Uanis(Cl3B) = Uanis(Cl3)
Uanis(Cl4B) = Uanis(Cl4)
3. Others
 Sof(Cl3B)=Sof(Cl4B)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=FVAR(1)
 Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(Cl9B)=Sof(Cl11)=1-FVAR(2)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(Cl9)=Sof(Cl10)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
4.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C37B(H37C,H37D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_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
Ga1 Ga 0.50960(3) 0.44475(2) 0.29603(2) 0.03117(11) Uani 1 1 d . . . . .
Cl1 Cl 0.38306(5) 0.51092(5) 0.26756(4) 0.03731(17) Uani 1 1 d . . . . .
Cl2 Cl 0.51209(5) 0.43063(5) 0.40444(4) 0.03707(17) Uani 1 1 d . . . . .
Cl3 Cl 0.6310(3) 0.5214(3) 0.2738(3) 0.0399(7) Uani 0.693(17) 1 d . . P A 1
Cl3B Cl 0.6163(6) 0.5333(6) 0.2602(5) 0.0399(7) Uani 0.307(17) 1 d . . P A 2
Cl4 Cl 0.5194(4) 0.3201(3) 0.2493(3) 0.0393(7) Uani 0.693(17) 1 d . . P A 1
Cl4B Cl 0.5091(8) 0.3292(6) 0.2355(5) 0.0393(7) Uani 0.307(17) 1 d . . P A 2
P1 P 0.51978(5) 0.04683(4) 0.53833(3) 0.02240(14) Uani 1 1 d . . . . .
N1 N 0.55934(15) 0.24828(13) 0.56089(10) 0.0197(4) Uani 1 1 d . . . . .
N2 N 0.41142(15) 0.27251(13) 0.55756(10) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.47742(17) 0.21475(16) 0.54114(12) 0.0195(5) Uani 1 1 d . . . . .
C2 C 0.5448(2) 0.32795(16) 0.58856(13) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.589827 0.364810 0.605149 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4531(2) 0.34235(16) 0.58703(13) 0.0244(5) Uani 1 1 d . . . . .
H3 H 0.423384 0.390750 0.603005 0.029 Uiso 1 1 calc R . . . .
C4 C 0.64933(18) 0.20680(16) 0.56069(13) 0.0211(5) Uani 1 1 d . . . . .
C5 C 0.70215(19) 0.20854(16) 0.50254(13) 0.0240(5) Uani 1 1 d . . . . .
C6 C 0.7890(2) 0.17064(18) 0.50606(15) 0.0295(6) Uani 1 1 d . . . . .
H6 H 0.825658 0.169302 0.468137 0.035 Uiso 1 1 calc R . . . .
C7 C 0.8216(2) 0.13489(19) 0.56533(16) 0.0314(6) Uani 1 1 d . . . . .
H7 H 0.880049 0.110658 0.566930 0.038 Uiso 1 1 calc R . . . .
C8 C 0.7677(2) 0.13506(18) 0.62196(14) 0.0277(6) Uani 1 1 d . . . . .
H8 H 0.790872 0.111406 0.661404 0.033 Uiso 1 1 calc R . . . .
C9 C 0.67922(19) 0.17008(16) 0.62116(13) 0.0232(5) Uani 1 1 d . . . . .
C10 C 0.6694(2) 0.24896(18) 0.43729(13) 0.0265(5) Uani 1 1 d . . . . .
H10 H 0.606345 0.269542 0.443611 0.032 Uiso 1 1 calc R . . . .
C11 C 0.7299(2) 0.3256(2) 0.41939(16) 0.0354(7) Uani 1 1 d . . . . .
H11A H 0.791877 0.306690 0.412204 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.729177 0.366225 0.455415 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.706437 0.352058 0.379316 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.6681(2) 0.1836(2) 0.38031(15) 0.0377(7) Uani 1 1 d . . . . .
H12A H 0.630537 0.135789 0.392651 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.729734 0.164451 0.371980 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.643186 0.209670 0.340549 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.6207(2) 0.16764(18) 0.68387(13) 0.0278(6) Uani 1 1 d . . . . .
H13 H 0.557380 0.182262 0.670944 0.033 Uiso 1 1 calc R . . . .
C14 C 0.6544(3) 0.2342(2) 0.73434(15) 0.0391(7) Uani 1 1 d . . . . .
H14A H 0.652270 0.289858 0.714148 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.716536 0.221323 0.747706 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.615447 0.233366 0.772912 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.6194(2) 0.0792(2) 0.71641(15) 0.0338(6) Uani 1 1 d . . . . .
H15A H 0.679805 0.065687 0.733384 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.601298 0.037295 0.683710 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.576342 0.078960 0.752566 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.31310(18) 0.25590(16) 0.55794(13) 0.0225(5) Uani 1 1 d . . . . .
C17 C 0.25612(19) 0.29822(17) 0.51143(13) 0.0254(5) Uani 1 1 d . . . . .
C18 C 0.1626(2) 0.2789(2) 0.51371(15) 0.0324(6) Uani 1 1 d . . . . .
H18 H 0.122346 0.305755 0.483903 0.039 Uiso 1 1 calc R . . . .
C19 C 0.1282(2) 0.2209(2) 0.55918(17) 0.0380(7) Uani 1 1 d . . . . .
H19 H 0.065584 0.208227 0.558906 0.046 Uiso 1 1 calc R . . . .
C20 C 0.1862(2) 0.1816(2) 0.60513(16) 0.0349(6) Uani 1 1 d . . . . .
H20 H 0.161929 0.143000 0.635692 0.042 Uiso 1 1 calc R . . . .
C21 C 0.2800(2) 0.19873(18) 0.60629(14) 0.0279(6) Uani 1 1 d . . . . .
C22 C 0.2930(2) 0.36228(18) 0.46164(13) 0.0271(6) Uani 1 1 d . . . . .
H22 H 0.358041 0.349056 0.454205 0.032 Uiso 1 1 calc R . . . .
C23 C 0.2872(2) 0.45351(19) 0.48903(16) 0.0347(7) Uani 1 1 d . . . . .
H23A H 0.319696 0.456747 0.531061 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.223824 0.468634 0.495442 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.314506 0.492330 0.457742 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.2428(2) 0.3582(2) 0.39382(15) 0.0369(7) Uani 1 1 d . . . . .
H24A H 0.181236 0.379547 0.398531 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.240645 0.300052 0.378595 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.275179 0.392435 0.361849 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.3404(2) 0.1599(2) 0.66109(15) 0.0336(6) Uani 1 1 d . . . . .
H25 H 0.404856 0.171288 0.650053 0.040 Uiso 1 1 calc R . . . .
C26 C 0.3196(3) 0.2040(3) 0.72756(17) 0.0508(9) Uani 1 1 d . . . . .
H26A H 0.257364 0.191910 0.740191 0.076 Uiso 1 1 calc GR . . . .
H26B H 0.327383 0.264594 0.722643 0.076 Uiso 1 1 calc GR . . . .
H26C H 0.361149 0.183258 0.761566 0.076 Uiso 1 1 calc GR . . . .
C27 C 0.3282(3) 0.0634(2) 0.66683(19) 0.0457(8) Uani 1 1 d . . . . .
H27A H 0.334319 0.037840 0.623421 0.069 Uiso 1 1 calc GR . . . .
H27B H 0.268145 0.051078 0.684094 0.069 Uiso 1 1 calc GR . . . .
H27C H 0.374333 0.040646 0.696595 0.069 Uiso 1 1 calc GR . . . .
C28 C 0.46096(18) 0.13299(16) 0.50814(12) 0.0210(5) Uani 1 1 d . . . . .
C29 C 0.39510(19) 0.13367(16) 0.45036(13) 0.0228(5) Uani 1 1 d . . . . .
C30 C 0.4161(2) 0.17980(18) 0.39281(14) 0.0282(6) Uani 1 1 d . . . . .
H30 H 0.467733 0.214914 0.392154 0.034 Uiso 1 1 calc R . . . .
C31 C 0.3598(2) 0.1733(2) 0.33650(15) 0.0352(7) Uani 1 1 d . . . . .
H31 H 0.375159 0.202236 0.297521 0.042 Uiso 1 1 calc R . . . .
C32 C 0.2812(2) 0.1240(2) 0.33810(16) 0.0387(7) Uani 1 1 d . . . . .
H32 H 0.243789 0.119751 0.300199 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2579(2) 0.08094(19) 0.39599(17) 0.0369(7) Uani 1 1 d . . . . .
H33 H 0.203657 0.049463 0.397375 0.044 Uiso 1 1 calc R . . . .
C34 C 0.3152(2) 0.08448(18) 0.45206(15) 0.0296(6) Uani 1 1 d . . . . .
H34 H 0.300317 0.054170 0.490510 0.036 Uiso 1 1 calc R . . . .
C35 C 0.8541(4) 0.5373(3) 0.3560(2) 0.0668(12) Uani 1 1 d . . . . .
H35A H 0.795342 0.510181 0.346331 0.080 Uiso 1 1 calc R . . . .
H35B H 0.849424 0.564905 0.399313 0.080 Uiso 1 1 calc R . . . .
Cl5 Cl 0.87442(10) 0.61445(7) 0.29575(6) 0.0751(4) Uani 1 1 d . . . . .
Cl6 Cl 0.93887(8) 0.45872(7) 0.36077(5) 0.0576(2) Uani 1 1 d . . . . .
C36 C 0.0984(3) 0.6543(3) 0.3844(2) 0.0539(9) Uani 1 1 d . . . . .
H36A H 0.114026 0.714490 0.387073 0.065 Uiso 1 1 calc R . . . .
H36B H 0.045559 0.648496 0.354670 0.065 Uiso 1 1 calc R . . . .
Cl7 Cl 0.19194(7) 0.59764(7) 0.35107(5) 0.0539(2) Uani 1 1 d . . . . .
Cl8 Cl 0.06908(7) 0.61727(7) 0.46457(5) 0.0571(2) Uani 1 1 d . . . . .
C37 C 0.4809(6) 0.6369(4) 0.1361(4) 0.075(2) Uani 0.822(5) 1 d . . P B 1
H37A H 0.414341 0.640511 0.138952 0.090 Uiso 0.822(5) 1 calc R . P B 1
H37B H 0.504582 0.620573 0.179801 0.090 Uiso 0.822(5) 1 calc R . P B 1
Cl9 Cl 0.52432(12) 0.73657(11) 0.11522(7) 0.0431(4) Uani 0.822(5) 1 d . . P B 1
Cl10 Cl 0.51006(17) 0.55708(14) 0.07732(11) 0.0690(6) Uani 0.822(5) 1 d . . P B
1
C37B C 0.530(3) 0.620(2) 0.143(2) 0.075(2) Uani 0.178(5) 1 d . . P B 2
H37C H 0.483503 0.606821 0.175797 0.090 Uiso 0.178(5) 1 calc R . P B 2
H37D H 0.587703 0.628895 0.166417 0.090 Uiso 0.178(5) 1 calc R . P B 2
Cl9B Cl 0.5003(5) 0.7114(5) 0.1041(4) 0.0431(4) Uani 0.178(5) 1 d . . P B 2
Cl11 Cl 0.5417(8) 0.5328(7) 0.0903(6) 0.0690(6) Uani 0.178(5) 1 d . . P B 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
Ga1 Cl1 2.1794(8) . ?
Ga1 Cl2 2.1762(9) . ?
Ga1 Cl3 2.181(4) . ?
Ga1 Cl3B 2.202(9) . ?
Ga1 Cl4 2.168(4) . ?
Ga1 Cl4B 2.175(10) . ?
P1 P1 2.1920(12) 3_656 ?
P1 C28 1.703(3) . ?
N1 C1 1.355(3) . ?
N1 C2 1.381(3) . ?
N1 C4 1.459(3) . ?
N2 C1 1.360(3) . ?
N2 C3 1.379(3) . ?
N2 C16 1.451(3) . ?
C1 C28 1.458(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.350(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(4) . ?
C4 C9 1.402(3) . ?
C5 C6 1.395(4) . ?
C5 C10 1.520(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(4) . ?
C9 C13 1.521(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.531(4) . ?
C10 C12 1.530(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.527(4) . ?
C13 C15 1.530(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.404(4) . ?
C16 C21 1.405(4) . ?
C17 C18 1.392(4) . ?
C17 C22 1.514(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(4) . ?
C21 C25 1.523(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.532(4) . ?
C22 C24 1.532(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.529(5) . ?
C25 C27 1.524(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.491(3) . ?
C29 C30 1.394(4) . ?
C29 C34 1.393(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(4) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 Cl5 1.733(5) . ?
C35 Cl6 1.741(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 Cl7 1.759(4) . ?
C36 Cl8 1.759(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 Cl9 1.735(6) . ?
C37 Cl10 1.768(6) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C37B Cl9B 1.68(4) . ?
C37B Cl11 1.73(3) . ?

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
Cl1 Ga1 Cl3 111.48(18) . . ?
Cl1 Ga1 Cl3B 102.1(2) . . ?
Cl2 Ga1 Cl1 108.25(3) . . ?
Cl2 Ga1 Cl3 104.66(16) . . ?
Cl2 Ga1 Cl3B 112.5(2) . . ?
Cl4 Ga1 Cl1 111.97(17) . . ?
Cl4 Ga1 Cl2 109.68(17) . . ?
Cl4 Ga1 Cl3 110.52(16) . . ?
Cl4B Ga1 Cl1 104.6(3) . . ?
Cl4B Ga1 Cl2 117.9(2) . . ?
Cl4B Ga1 Cl3B 109.9(4) . . ?
C28 P1 P1 98.94(9) . 3_656 ?
C1 N1 C2 109.2(2) . . ?
C1 N1 C4 127.6(2) . . ?
C2 N1 C4 122.9(2) . . ?
C1 N2 C3 108.8(2) . . ?
C1 N2 C16 125.3(2) . . ?
C3 N2 C16 124.6(2) . . ?
N1 C1 N2 106.9(2) . . ?
N1 C1 C28 127.7(2) . . ?
N2 C1 C28 125.4(2) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.2(2) . . ?
C3 C2 H2 126.4 . . ?
N2 C3 H3 126.1 . . ?
C2 C3 N2 107.8(2) . . ?
C2 C3 H3 126.1 . . ?
C5 C4 N1 119.5(2) . . ?
C5 C4 C9 123.8(2) . . ?
C9 C4 N1 116.7(2) . . ?
C4 C5 C10 123.4(2) . . ?
C6 C5 C4 116.9(2) . . ?
C6 C5 C10 119.7(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 123.3(2) . . ?
C8 C9 C4 116.6(2) . . ?
C8 C9 C13 120.1(2) . . ?
C5 C10 H10 108.1 . . ?
C5 C10 C11 110.6(2) . . ?
C5 C10 C12 111.2(2) . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C12 C10 C11 110.7(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C14 110.4(2) . . ?
C9 C13 C15 112.5(2) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 110.1(2) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 119.0(2) . . ?
C17 C16 C21 123.5(3) . . ?
C21 C16 N2 117.5(2) . . ?
C16 C17 C22 122.5(3) . . ?
C18 C17 C16 116.4(3) . . ?
C18 C17 C22 121.1(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C25 123.4(3) . . ?
C20 C21 C16 117.0(3) . . ?
C20 C21 C25 119.5(3) . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 111.2(2) . . ?
C17 C22 C24 112.7(2) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 109.1(2) . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 109.0(3) . . ?
C21 C25 C27 112.5(3) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 111.0(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 P1 117.11(18) . . ?
C1 C28 C29 116.4(2) . . ?
C29 C28 P1 126.50(19) . . ?
C30 C29 C28 119.9(2) . . ?
C34 C29 C28 120.3(2) . . ?
C34 C29 C30 119.7(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 120.2 . . ?
C33 C34 C29 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
H35A C35 H35B 107.7 . . ?
Cl5 C35 H35A 108.8 . . ?
Cl5 C35 H35B 108.8 . . ?
Cl5 C35 Cl6 113.9(3) . . ?
Cl6 C35 H35A 108.8 . . ?
Cl6 C35 H35B 108.8 . . ?
H36A C36 H36B 107.9 . . ?
Cl7 C36 H36A 109.2 . . ?
Cl7 C36 H36B 109.2 . . ?
Cl8 C36 H36A 109.2 . . ?
Cl8 C36 H36B 109.2 . . ?
Cl8 C36 Cl7 111.9(2) . . ?
H37A C37 H37B 107.8 . . ?
Cl9 C37 H37A 109.0 . . ?
Cl9 C37 H37B 109.0 . . ?
Cl9 C37 Cl10 112.7(3) . . ?
Cl10 C37 H37A 109.0 . . ?
Cl10 C37 H37B 109.0 . . ?
H37C C37B H37D 107.5 . . ?
Cl9B C37B H37C 108.5 . . ?
Cl9B C37B H37D 108.5 . . ?
Cl9B C37B Cl11 115(2) . . ?
Cl11 C37B H37C 108.5 . . ?
Cl11 C37B H37D 108.5 . . ?

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
P1 P1 C28 C1 -172.82(19) 3_656 . . . ?
P1 P1 C28 C29 6.1(2) 3_656 . . . ?
P1 C28 C29 C30 -114.8(3) . . . . ?
P1 C28 C29 C34 61.4(3) . . . . ?
N1 C1 C28 P1 43.6(3) . . . . ?
N1 C1 C28 C29 -135.4(3) . . . . ?
N1 C2 C3 N2 -1.0(3) . . . . ?
N1 C4 C5 C6 177.7(2) . . . . ?
N1 C4 C5 C10 -2.4(4) . . . . ?
N1 C4 C9 C8 -176.2(2) . . . . ?
N1 C4 C9 C13 3.5(4) . . . . ?
N2 C1 C28 P1 -136.8(2) . . . . ?
N2 C1 C28 C29 44.2(4) . . . . ?
N2 C16 C17 C18 179.3(2) . . . . ?
N2 C16 C17 C22 -1.4(4) . . . . ?
N2 C16 C21 C20 -178.4(2) . . . . ?
N2 C16 C21 C25 5.3(4) . . . . ?
C1 N1 C2 C3 1.3(3) . . . . ?
C1 N1 C4 C5 86.1(3) . . . . ?
C1 N1 C4 C9 -96.5(3) . . . . ?
C1 N2 C3 C2 0.3(3) . . . . ?
C1 N2 C16 C17 -113.6(3) . . . . ?
C1 N2 C16 C21 67.5(3) . . . . ?
C1 C28 C29 C30 64.1(3) . . . . ?
C1 C28 C29 C34 -119.7(3) . . . . ?
C2 N1 C1 N2 -1.2(3) . . . . ?
C2 N1 C1 C28 178.5(2) . . . . ?
C2 N1 C4 C5 -100.6(3) . . . . ?
C2 N1 C4 C9 76.8(3) . . . . ?
C3 N2 C1 N1 0.6(3) . . . . ?
C3 N2 C1 C28 -179.1(2) . . . . ?
C3 N2 C16 C17 80.9(3) . . . . ?
C3 N2 C16 C21 -98.0(3) . . . . ?
C4 N1 C1 N2 172.9(2) . . . . ?
C4 N1 C1 C28 -7.5(4) . . . . ?
C4 N1 C2 C3 -173.1(2) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C4 C5 C10 C11 115.5(3) . . . . ?
C4 C5 C10 C12 -121.2(3) . . . . ?
C4 C9 C13 C14 -104.1(3) . . . . ?
C4 C9 C13 C15 132.5(3) . . . . ?
C5 C4 C9 C8 1.1(4) . . . . ?
C5 C4 C9 C13 -179.3(2) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C5 C10 C11 -64.6(3) . . . . ?
C6 C5 C10 C12 58.7(3) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C8 C9 C4 -1.7(4) . . . . ?
C7 C8 C9 C13 178.7(3) . . . . ?
C8 C9 C13 C14 75.5(3) . . . . ?
C8 C9 C13 C15 -47.9(3) . . . . ?
C9 C4 C5 C6 0.5(4) . . . . ?
C9 C4 C5 C10 -179.6(2) . . . . ?
C10 C5 C6 C7 178.6(3) . . . . ?
C16 N2 C1 N1 -166.9(2) . . . . ?
C16 N2 C1 C28 13.5(4) . . . . ?
C16 N2 C3 C2 167.8(2) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C16 C17 C22 C23 -93.1(3) . . . . ?
C16 C17 C22 C24 144.0(3) . . . . ?
C16 C21 C25 C26 104.8(3) . . . . ?
C16 C21 C25 C27 -131.7(3) . . . . ?
C17 C16 C21 C20 2.8(4) . . . . ?
C17 C16 C21 C25 -173.6(3) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C18 C17 C22 C23 86.2(3) . . . . ?
C18 C17 C22 C24 -36.7(4) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 C16 -1.5(5) . . . . ?
C19 C20 C21 C25 175.0(3) . . . . ?
C20 C21 C25 C26 -71.5(4) . . . . ?
C20 C21 C25 C27 52.1(4) . . . . ?
C21 C16 C17 C18 -1.9(4) . . . . ?
C21 C16 C17 C22 177.5(3) . . . . ?
C22 C17 C18 C19 -179.7(3) . . . . ?
C28 C29 C30 C31 173.2(3) . . . . ?
C28 C29 C34 C33 -175.4(3) . . . . ?
C29 C30 C31 C32 2.6(5) . . . . ?
C30 C29 C34 C33 0.9(4) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C31 C32 C33 C34 -2.4(5) . . . . ?
C32 C33 C34 C29 1.8(5) . . . . ?
C34 C29 C30 C31 -3.1(4) . . . . ?

_olex2_date_sample_data_collection 2019-01-08
_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 1.257
_oxdiff_exptl_absorpt_empirical_full_min 0.757
####################################################################### 
# 
# 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_compound2b
_database_code_depnum_ccdc_archive 'CCDC 1908863'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;



_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(Cl4 Ga), C68 H86 N4 P2, C4 H8 O, 1[C6 H14]'
_chemical_formula_sum            'C78 H108 Cl4 Ga N4 O P2'
_chemical_formula_weight         1391.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C74 H66 Cl4 Ga N4 P2'
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'
Ga Ga 0.2307 1.6083 '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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5647(3)
_cell_length_b                   15.8474(3)
_cell_length_c                   20.4584(3)
_cell_angle_alpha                78.6124(14)
_cell_angle_beta                 83.7585(15)
_cell_angle_gamma                76.4065(16)
_cell_volume                     3873.28(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    49006
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.7260
_cell_measurement_theta_min      3.0090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1482
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0177
0 1 0 0.0177
-4 -7 -28 0.0695
14 -5 -11 0.0898
8 6 27 0.0537
-16 3 3 0.1042

_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.035
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0005 -0.9995 0.0058 0.0097 0.0448 0.0092
0.0005 0.9995 -0.0058 -0.0097 -0.0448 -0.0092
-4.3041 -7.1342 -28.4276 -0.3208 -0.0246 0.9468
14.3738 -4.9777 -10.9329 0.8096 0.0647 0.5834
7.5990 6.3498 27.2323 0.5097 0.0396 -0.8595
-16.3334 3.0327 2.7801 -0.9438 -0.0751 -0.3218

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            194103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.886
_diffrn_reflns_theta_min         2.518
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -27.00   1.00   66.50    --  -17.14 132.00  30.98   49
  2  ω     -4.00  88.00   1.00   66.50    --   17.14  38.00 -90.00   92
  3  ω    -54.00  47.00   1.00   66.50    --   17.14 -77.00-180.00  101
  4  ω     -6.00  66.00   1.00   66.50    --   17.14-116.00 -70.29   72
  5  ω     -4.00  88.00   1.00   66.50    --   17.14  38.00  90.00   92
  6  ω    -54.00  38.00   1.00   66.50    --   17.14 -38.00  60.00   92
  7  ω    -13.00  88.00   1.00   66.50    --   17.14  77.00 120.00  101
  8  ω    -51.00  42.00   1.00   66.50    --   17.14 -57.00 -30.00   93
  9  ω    -13.00  88.00   1.00   66.50    --   17.14  77.00 -30.00  101
 10  ω    -75.00 -27.00   1.00   66.50    --  -17.14 131.00 120.57   48
 11  ω    -86.00   8.00   1.00   66.50    --  -17.14 -57.00  90.00   94
 12  ω    -69.00 -20.00   1.00   66.50    --  -17.14 121.00 -67.64   49
 13  ω     -1.00  69.00   1.00   66.50    --   17.14-121.00-168.04   70
 14  ω      6.00  76.00   1.00   66.50    --   17.14-132.00  76.39   70
 15  ω      6.00  76.00   1.00   66.50    --   17.14-132.00 -10.74   70
 16  ω     35.00 101.00   1.00   66.50    --   17.14 178.00  30.00   66
 17  ω   -102.00 -55.00   1.00   66.50    --  -17.14 178.00 -30.00   47
 18  ω     35.00 101.00   1.00   66.50    --   17.14 178.00-120.00   66
 19  ω    -20.00  56.00   1.00   66.50    --   17.14 -99.00  90.00   76
 20  ω      6.00  76.00   1.00   66.50    --   17.14-132.00-107.24   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0568502000
_diffrn_orient_matrix_UB_12      -0.0097325000
_diffrn_orient_matrix_UB_13      0.0051212000
_diffrn_orient_matrix_UB_21      -0.0016194000
_diffrn_orient_matrix_UB_22      -0.0447981000
_diffrn_orient_matrix_UB_23      0.0123522000
_diffrn_orient_matrix_UB_31      0.0123705000
_diffrn_orient_matrix_UB_32      -0.0093880000
_diffrn_orient_matrix_UB_33      -0.0328232000
_diffrn_oxdiff_digest_frames     
;
011175ce5bfe7917d8c6900a525e318ef401583ffbe
;
_diffrn_oxdiff_digest_hkl        
;
016c0f0d1fb2d427b4b7d83d3e77b94f49bbbd
;
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20054
_reflns_number_total             27354
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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         1.303
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         27354
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.051
_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)+(0.0626P)²+1.9846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1398
_refine_special_details          
;A solvent mask was calculated and 107 electrons were 
found in a volume of 563Å^3 in 1 void. 
This is consistent with the presence of 
1C6H12 per formula unit 
which account for 96.0 electrons._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
2. Restrained distances
 Ga1A-Cl3A ∼ Ga1B-Cl3B ∼ Ga1C-Cl3C ∼ Ga1A-Cl4A ∼ Ga1B-Cl4B
∼ Ga1C-Cl4C ∼ Ga1C-
 Cl2C ∼ Ga1B-Cl2B ∼ Ga1A-Cl2A ∼ Ga1C-Cl1C ∼ Ga1B-Cl1B ∼
Ga1A-Cl1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Ga1A) = Uanis(Ga1B) = Uanis(Ga1C)
Uanis(Cl2A) = Uanis(Cl2B) = Uanis(Cl2C)
Uanis(Cl1A) = Uanis(Cl1B) = Uanis(Cl1C)
Uanis(Cl3A) = Uanis(Cl3B) = Uanis(Cl3C)
Uanis(Cl4A) = Uanis(Cl4B) = Uanis(Cl4C)
Uanis(C2B) = Uanis(C2A)
Uanis(C37B) = Uanis(C37A)
4. Others
 1*[Sof(Ga1A)+Sof(Cl1A)+Sof(Cl2A)+Sof(Cl3A)+Sof(Cl4A)]+1*[Sof(Ga1B)+Sof(Cl1B)+
 Sof(Cl2B)+Sof(Cl3B)+Sof(Cl4B)]+1*[Sof(Ga1C)+Sof(Cl1C)+Sof(Cl2C)+Sof(Cl3C)+
 Sof(Cl4C)]=1 with esd of 0
 Sof(Ga1A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(Cl4A)=FVAR(1)
 Sof(Ga1B)=Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=Sof(Cl4B)=FVAR(2)
 Sof(Ga1C)=Sof(Cl1C)=Sof(Cl2C)=Sof(Cl3C)=Sof(Cl4C)=FVAR(3)
 Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H3BC)=Sof(H3BD)=1-FVAR(4)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H3AA)=Sof(H3AB)=FVAR(4)
 Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=1-FVAR(5)
 Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C44(H44), C47(H47), C56(H56), C59(H59)
5.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3(H3AA,H3AB), C3(H3BC,H3BD), C36(H36C,H36D),
 C36(H36A,H36B), C37A(H37A,H37B), C37B(H37C,H37D), C69(H69A,H69B), C70(H70A,
 H70B), C71(H71A,H71B), C72(H72A,H72B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C40(H40), C41(H41), C42(H42), C52(H52), C53(H53),
  C54(H54), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C),SQUEEZE
;
_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
Ga1A Ga 0.79171(12) 0.76681(9) 0.26856(4) 0.02933(14) Uani 0.6320(15) 1 d D . P
A 1
Ga1B Ga 0.7936(3) 0.7598(2) 0.28211(13) 0.02933(14) Uani 0.2952(14) 1 d D . P B
2
Ga1C Ga 0.8050(3) 0.7475(2) 0.3035(2) 0.02933(14) Uani 0.0727(9) 1 d D . P C 3
Cl1A Cl 0.65749(7) 0.80516(8) 0.20075(6) 0.0502(2) Uani 0.6320(15) 1 d D . P A
1
Cl1B Cl 0.64903(19) 0.8354(2) 0.22633(14) 0.0502(2) Uani 0.2952(14) 1 d D . P B
2
Cl1C Cl 0.6621(7) 0.8327(7) 0.2458(5) 0.0502(2) Uani 0.0727(9) 1 d D . P C 3
Cl2A Cl 0.72871(10) 0.77233(8) 0.37136(5) 0.0526(3) Uani 0.6320(15) 1 d D . P A
1
Cl2B Cl 0.7483(3) 0.7341(2) 0.38812(13) 0.0526(3) Uani 0.2952(14) 1 d D . P B 2
Cl2C Cl 0.7346(8) 0.6988(6) 0.3975(4) 0.0526(3) Uani 0.0727(9) 1 d D . P C 3
Cl3A Cl 0.90924(11) 0.85293(8) 0.23980(6) 0.0399(3) Uani 0.6320(15) 1 d D . P A
1
Cl3B Cl 0.9176(3) 0.83778(19) 0.26357(15) 0.0399(3) Uani 0.2952(14) 1 d D . P B
2
Cl3C Cl 0.9270(5) 0.8181(4) 0.3123(4) 0.0399(3) Uani 0.0727(9) 1 d D . P C 3
Cl4A Cl 0.88733(11) 0.63239(9) 0.26307(7) 0.0361(2) Uani 0.6320(15) 1 d D . P A
1
Cl4B Cl 0.8611(3) 0.6398(2) 0.24890(17) 0.0361(2) Uani 0.2952(14) 1 d D . P B 2
Cl4C Cl 0.8256(7) 0.6496(4) 0.2341(4) 0.0361(2) Uani 0.0727(9) 1 d D . P C 3
P1 P 0.44322(3) 0.28901(2) 0.26619(2) 0.01838(7) Uani 1 1 d . . . . .
P2 P 0.42043(3) 0.42445(2) 0.26659(2) 0.01989(7) Uani 1 1 d . . . . .
O1 O 0.99700(13) 0.12119(12) 0.53110(9) 0.0588(4) Uani 1 1 d . . . . .
N1 N 0.72543(9) 0.11594(7) 0.29172(6) 0.0170(2) Uani 1 1 d . . . . .
N2 N 0.56181(9) 0.09968(7) 0.33673(6) 0.0165(2) Uani 1 1 d . . . . .
N3 N 0.19299(11) 0.61425(8) 0.17775(6) 0.0222(2) Uani 1 1 d . . . . .
N4 N 0.23857(11) 0.59532(8) 0.28207(6) 0.0228(2) Uani 1 1 d . . . . .
C1 C 0.62001(10) 0.15844(8) 0.30412(6) 0.0151(2) Uani 1 1 d . . . . .
C2A C 0.7449(6) 0.0245(5) 0.3281(4) 0.0212(9) Uani 0.584(14) 1 d . . P D 1
H2AA H 0.786166 0.017602 0.366973 0.025 Uiso 0.584(14) 1 calc R . P D 1
H2AB H 0.784435 -0.016307 0.299554 0.025 Uiso 0.584(14) 1 calc R . P D 1
C2B C 0.7383(9) 0.0181(7) 0.3112(5) 0.0212(9) Uani 0.416(14) 1 d . . P D 2
H2BA H 0.798889 -0.007608 0.339671 0.025 Uiso 0.416(14) 1 calc R . P D 2
H2BB H 0.750067 -0.010005 0.272185 0.025 Uiso 0.416(14) 1 calc R . P D 2
C3 C 0.63028(11) 0.00984(9) 0.34843(8) 0.0227(3) Uani 1 1 d . . . . .
H3AA H 0.610241 -0.026837 0.321129 0.027 Uiso 0.584(14) 1 calc R . P D 1
H3AB H 0.623973 -0.017496 0.395075 0.027 Uiso 0.584(14) 1 calc R . P D 1
H3BC H 0.597760 -0.030499 0.331301 0.027 Uiso 0.416(14) 1 calc R . P D 2
H3BD H 0.639493 -0.011267 0.395758 0.027 Uiso 0.416(14) 1 calc R . P D 2
C4 C 0.79423(11) 0.14499(9) 0.23469(7) 0.0179(2) Uani 1 1 d . . . . .
C5 C 0.89706(11) 0.15739(9) 0.24624(7) 0.0220(3) Uani 1 1 d . . . . .
C6 C 0.96319(13) 0.18543(12) 0.19085(9) 0.0318(3) Uani 1 1 d . . . . .
H6 H 1.032358 0.193089 0.196968 0.038 Uiso 1 1 calc R . . . .
C7 C 0.92775(14) 0.20207(13) 0.12695(9) 0.0359(4) Uani 1 1 d . . . . .
H7 H 0.971450 0.223634 0.090810 0.043 Uiso 1 1 calc R . . . .
C8 C 0.82749(14) 0.18673(12) 0.11664(8) 0.0297(3) Uani 1 1 d . . . . .
H8 H 0.805016 0.197226 0.073377 0.036 Uiso 1 1 calc R . . . .
C9 C 0.75962(12) 0.15584(9) 0.16991(7) 0.0213(3) Uani 1 1 d . . . . .
C10 C 0.93819(12) 0.13650(11) 0.31573(8) 0.0262(3) Uani 1 1 d . . . . .
H10 H 0.874475 0.136945 0.347974 0.031 Uiso 1 1 calc R . . . .
C11 C 1.01203(14) 0.04343(12) 0.32732(10) 0.0340(4) Uani 1 1 d . . . . .
H11A H 0.972812 0.001798 0.319058 0.051 Uiso 1 1 calc GR . . . .
H11B H 1.032785 0.028307 0.372666 0.051 Uiso 1 1 calc GR . . . .
H11C H 1.076646 0.042008 0.297468 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.99908(14) 0.20397(12) 0.32848(10) 0.0346(4) Uani 1 1 d . . . . .
H12A H 1.066730 0.199589 0.301288 0.052 Uiso 1 1 calc GR . . . .
H12B H 1.014387 0.192443 0.374760 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.954366 0.262272 0.317403 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.65644(13) 0.12983(11) 0.15551(8) 0.0261(3) Uani 1 1 d . . . . .
H13 H 0.613782 0.117710 0.197983 0.031 Uiso 1 1 calc R . . . .
C14 C 0.6890(2) 0.04480(15) 0.12608(14) 0.0544(6) Uani 1 1 d . . . . .
H14A H 0.729094 0.055686 0.083727 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.624084 0.025873 0.120053 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.734130 -0.000363 0.156058 0.082 Uiso 1 1 calc GR . . . .
C15 C 0.58400(15) 0.20162(13) 0.10877(9) 0.0355(4) Uani 1 1 d . . . . .
H15A H 0.564609 0.254768 0.127280 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.518578 0.182938 0.103459 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.623049 0.212505 0.066040 0.053 Uiso 1 1 calc GR . . . .
C16 C 0.45391(10) 0.11506(8) 0.36963(6) 0.0167(2) Uani 1 1 d . . . . .
C17 C 0.37115(11) 0.08907(9) 0.34229(7) 0.0194(2) Uani 1 1 d . . . . .
C18 C 0.27052(12) 0.09319(11) 0.37870(8) 0.0248(3) Uani 1 1 d . . . . .
H18 H 0.214911 0.075224 0.362258 0.030 Uiso 1 1 calc R . . . .
C19 C 0.25120(12) 0.12342(11) 0.43889(8) 0.0273(3) Uani 1 1 d . . . . .
H19 H 0.183336 0.125424 0.462479 0.033 Uiso 1 1 calc R . . . .
C20 C 0.33312(12) 0.15065(10) 0.46386(7) 0.0237(3) Uani 1 1 d . . . . .
H20 H 0.318972 0.172186 0.503775 0.028 Uiso 1 1 calc R . . . .
C21 C 0.43661(11) 0.14640(9) 0.43025(7) 0.0184(2) Uani 1 1 d . . . . .
C22 C 0.38836(12) 0.05777(10) 0.27555(7) 0.0228(3) Uani 1 1 d . . . . .
H22 H 0.462476 0.062110 0.256860 0.027 Uiso 1 1 calc R . . . .
C23 C 0.38063(16) -0.03889(11) 0.28415(9) 0.0337(4) Uani 1 1 d . . . . .
H23A H 0.433833 -0.074894 0.314190 0.051 Uiso 1 1 calc GR . . . .
H23B H 0.394825 -0.057522 0.241555 0.051 Uiso 1 1 calc GR . . . .
H23C H 0.308391 -0.044822 0.302104 0.051 Uiso 1 1 calc GR . . . .
C24 C 0.30672(14) 0.11599(12) 0.22571(8) 0.0303(3) Uani 1 1 d . . . . .
H24A H 0.233721 0.109479 0.241321 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.324613 0.098344 0.182857 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.310732 0.176553 0.221757 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.52470(12) 0.17522(9) 0.46010(7) 0.0200(2) Uani 1 1 d . . . . .
H25 H 0.590707 0.168363 0.429620 0.024 Uiso 1 1 calc R . . . .
C26 C 0.55422(14) 0.11786(11) 0.52795(8) 0.0270(3) Uani 1 1 d . . . . .
H26A H 0.492185 0.126876 0.559597 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.614979 0.133879 0.543364 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.574009 0.056887 0.523422 0.040 Uiso 1 1 calc GR . . . .
C27 C 0.48846(14) 0.27297(10) 0.46649(8) 0.0279(3) Uani 1 1 d . . . . .
H27A H 0.469174 0.307859 0.423733 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.547531 0.291364 0.481761 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.426011 0.280788 0.497966 0.042 Uiso 1 1 calc GR . . . .
C28 C 0.58023(11) 0.25111(8) 0.28510(6) 0.0163(2) Uani 1 1 d . . . . .
C29 C 0.65828(11) 0.30990(9) 0.28061(7) 0.0184(2) Uani 1 1 d . . . . .
C30 C 0.69844(13) 0.32143(10) 0.33840(8) 0.0252(3) Uani 1 1 d . . . . .
H30 H 0.679981 0.289343 0.379548 0.030 Uiso 1 1 calc R . . . .
C31 C 0.76602(15) 0.38066(11) 0.33502(10) 0.0329(3) Uani 1 1 d . . . . .
H31 H 0.791297 0.388658 0.373942 0.040 Uiso 1 1 calc R . . . .
C32 C 0.79557(15) 0.42747(11) 0.27409(10) 0.0360(4) Uani 1 1 d . . . . .
H32 H 0.840982 0.466733 0.271902 0.043 Uiso 1 1 calc R . . . .
C33 C 0.75742(15) 0.41579(12) 0.21636(10) 0.0351(4) Uani 1 1 d . . . . .
H33 H 0.778243 0.446609 0.175235 0.042 Uiso 1 1 calc R . . . .
C34 C 0.68831(13) 0.35841(10) 0.21938(8) 0.0261(3) Uani 1 1 d . . . . .
H34 H 0.661684 0.352116 0.180338 0.031 Uiso 1 1 calc R . . . .
C35 C 0.24607(11) 0.55667(9) 0.22828(7) 0.0195(2) Uani 1 1 d . . . . .
C36 C 0.14806(14) 0.70128(10) 0.19726(8) 0.0282(3) Uani 1 1 d . . . . .
H36C H 0.068505 0.713414 0.201198 0.034 Uiso 0.174(17) 1 calc R . P E 2
H36D H 0.171166 0.747518 0.164162 0.034 Uiso 0.174(17) 1 calc R . P E 2
H36A H 0.071131 0.722178 0.188380 0.034 Uiso 0.826(17) 1 calc R . P E 1
H36B H 0.188469 0.744653 0.173829 0.034 Uiso 0.826(17) 1 calc R . P E 1
C37A C 0.1635(4) 0.6823(2) 0.27220(16) 0.0263(7) Uani 0.826(17) 1 d . . P E 1
H37A H 0.195604 0.726362 0.284754 0.032 Uiso 0.826(17) 1 calc R . P E 1
H37B H 0.094262 0.680767 0.297972 0.032 Uiso 0.826(17) 1 calc R . P E 1
C37B C 0.1926(18) 0.6969(11) 0.2641(8) 0.0263(7) Uani 0.174(17) 1 d . . P E 2
H37C H 0.135176 0.717866 0.296480 0.032 Uiso 0.174(17) 1 calc R . P E 2
H37D H 0.249981 0.729602 0.259854 0.032 Uiso 0.174(17) 1 calc R . P E 2
C38 C 0.21966(13) 0.60867(9) 0.10822(7) 0.0239(3) Uani 1 1 d . . . . .
C39 C 0.32710(14) 0.60937(10) 0.08130(7) 0.0267(3) Uani 1 1 d . . . . .
C40 C 0.35006(16) 0.59892(12) 0.01431(8) 0.0335(4) Uani 1 1 d . . . . .
H40 H 0.421011 0.596896 -0.004851 0.040 Uiso 1 1 calc R . . . .
C41 C 0.26969(17) 0.59159(12) -0.02363(8) 0.0357(4) Uani 1 1 d . . . . .
H41 H 0.287523 0.582929 -0.067497 0.043 Uiso 1 1 calc R . . . .
C42 C 0.16297(16) 0.59696(12) 0.00279(8) 0.0322(3) Uani 1 1 d . . . . .
H42 H 0.109076 0.594284 -0.024028 0.039 Uiso 1 1 calc R . . . .
C43 C 0.13489(14) 0.60640(10) 0.06945(7) 0.0266(3) Uani 1 1 d . . . . .
C44 C 0.41518(14) 0.62674(12) 0.11896(8) 0.0307(3) Uani 1 1 d . . . . .
H44 H 0.390150 0.620547 0.166386 0.037 Uiso 1 1 calc R . . . .
C45 C 0.52609(16) 0.56199(15) 0.11280(10) 0.0430(4) Uani 1 1 d . . . . .
H45A H 0.515892 0.502601 0.125031 0.064 Uiso 1 1 calc GR . . . .
H45B H 0.575361 0.571434 0.141991 0.064 Uiso 1 1 calc GR . . . .
H45C H 0.556453 0.571401 0.067507 0.064 Uiso 1 1 calc GR . . . .
C46 C 0.42999(19) 0.72164(14) 0.09521(11) 0.0446(5) Uani 1 1 d . . . . .
H46A H 0.456148 0.729096 0.049019 0.067 Uiso 1 1 calc GR . . . .
H46B H 0.482208 0.733043 0.121433 0.067 Uiso 1 1 calc GR . . . .
H46C H 0.360872 0.762123 0.100316 0.067 Uiso 1 1 calc GR . . . .
C47 C 0.01624(14) 0.61989(12) 0.09666(8) 0.0313(3) Uani 1 1 d . . . . .
H47 H 0.015569 0.605905 0.145530 0.038 Uiso 1 1 calc R . . . .
C48 C -0.04902(17) 0.56204(14) 0.07404(9) 0.0397(4) Uani 1 1 d . . . . .
H48A H -0.056958 0.579269 0.026822 0.060 Uiso 1 1 calc GR . . . .
H48B H -0.120243 0.569084 0.097321 0.060 Uiso 1 1 calc GR . . . .
H48C H -0.010891 0.501391 0.083745 0.060 Uiso 1 1 calc GR . . . .
C49 C -0.04222(17) 0.71710(13) 0.07695(10) 0.0420(4) Uani 1 1 d . . . . .
H49A H 0.000137 0.754196 0.088957 0.063 Uiso 1 1 calc GR . . . .
H49B H -0.113568 0.727049 0.099976 0.063 Uiso 1 1 calc GR . . . .
H49C H -0.049727 0.730783 0.029598 0.063 Uiso 1 1 calc GR . . . .
C50 C 0.26891(13) 0.55618(10) 0.34903(7) 0.0241(3) Uani 1 1 d . . . . .
C51 C 0.35723(14) 0.58081(10) 0.37149(7) 0.0263(3) Uani 1 1 d . . . . .
C52 C 0.37931(15) 0.55076(12) 0.43876(8) 0.0327(3) Uani 1 1 d . . . . .
H52 H 0.436350 0.566501 0.455521 0.039 Uiso 1 1 calc R . . . .
C53 C 0.31751(16) 0.49797(13) 0.48068(8) 0.0352(4) Uani 1 1 d . . . . .
H53 H 0.333204 0.478923 0.525283 0.042 Uiso 1 1 calc R . . . .
C54 C 0.23304(15) 0.47341(12) 0.45695(8) 0.0333(4) Uani 1 1 d . . . . .
H54 H 0.193652 0.436673 0.485593 0.040 Uiso 1 1 calc R . . . .
C55 C 0.20527(14) 0.50257(11) 0.39068(8) 0.0278(3) Uani 1 1 d . . . . .
C56 C 0.42791(15) 0.63666(11) 0.32595(8) 0.0301(3) Uani 1 1 d . . . . .
H56 H 0.404302 0.645988 0.280475 0.036 Uiso 1 1 calc R . . . .
C57 C 0.54929(17) 0.59077(13) 0.32489(10) 0.0392(4) Uani 1 1 d . . . . .
H57A H 0.577103 0.588075 0.367312 0.059 Uiso 1 1 calc GR . . . .
H57B H 0.589426 0.623340 0.290316 0.059 Uiso 1 1 calc GR . . . .
H57C H 0.557633 0.532046 0.316365 0.059 Uiso 1 1 calc GR . . . .
C58 C 0.4126(2) 0.72719(12) 0.34563(11) 0.0438(5) Uani 1 1 d . . . . .
H58A H 0.336499 0.756500 0.344672 0.066 Uiso 1 1 calc GR . . . .
H58B H 0.455450 0.761932 0.314696 0.066 Uiso 1 1 calc GR . . . .
H58C H 0.436144 0.719957 0.389875 0.066 Uiso 1 1 calc GR . . . .
C59 C 0.11060(15) 0.47387(13) 0.36689(8) 0.0344(4) Uani 1 1 d . . . . .
H59 H 0.101589 0.501854 0.320036 0.041 Uiso 1 1 calc R . . . .
C60 C 0.1360(2) 0.37326(14) 0.37056(10) 0.0457(5) Uani 1 1 d . . . . .
H60A H 0.203262 0.355435 0.344820 0.068 Uiso 1 1 calc GR . . . .
H60B H 0.077290 0.357190 0.352890 0.068 Uiso 1 1 calc GR . . . .
H60C H 0.143180 0.344380 0.416255 0.068 Uiso 1 1 calc GR . . . .
C61 C 0.00208(18) 0.50207(18) 0.40663(11) 0.0505(5) Uani 1 1 d . . . . .
H61A H 0.007229 0.472054 0.452150 0.076 Uiso 1 1 calc GR . . . .
H61B H -0.055949 0.487252 0.387366 0.076 Uiso 1 1 calc GR . . . .
H61C H -0.013199 0.564632 0.405321 0.076 Uiso 1 1 calc GR . . . .
C62 C 0.30151(12) 0.46782(9) 0.22355(7) 0.0194(2) Uani 1 1 d . . . . .
C63 C 0.25695(12) 0.42103(9) 0.18033(7) 0.0217(3) Uani 1 1 d . . . . .
C64 C 0.14936(13) 0.40879(10) 0.19253(8) 0.0268(3) Uani 1 1 d . . . . .
H64 H 0.104143 0.433337 0.226186 0.032 Uiso 1 1 calc R . . . .
C65 C 0.10927(15) 0.36037(12) 0.15494(9) 0.0336(4) Uani 1 1 d . . . . .
H65 H 0.037971 0.351980 0.164017 0.040 Uiso 1 1 calc R . . . .
C66 C 0.17494(17) 0.32476(12) 0.10425(9) 0.0362(4) Uani 1 1 d . . . . .
H66 H 0.148214 0.291977 0.079383 0.043 Uiso 1 1 calc R . . . .
C67 C 0.28097(16) 0.33797(12) 0.09043(8) 0.0341(4) Uani 1 1 d . . . . .
H67 H 0.324678 0.315020 0.055597 0.041 Uiso 1 1 calc R . . . .
C68 C 0.32229(14) 0.38526(10) 0.12828(7) 0.0263(3) Uani 1 1 d . . . . .
H68 H 0.393759 0.393183 0.118973 0.032 Uiso 1 1 calc R . . . .
C69 C 0.8872(2) 0.12486(18) 0.51761(14) 0.0588(6) Uani 1 1 d . . . . .
H69A H 0.849386 0.095441 0.556094 0.071 Uiso 1 1 calc R . . . .
H69B H 0.885900 0.096816 0.479723 0.071 Uiso 1 1 calc R . . . .
C70 C 0.8339(2) 0.22196(18) 0.50231(14) 0.0607(6) Uani 1 1 d . . . . .
H70A H 0.760392 0.233325 0.523564 0.073 Uiso 1 1 calc R . . . .
H70B H 0.829834 0.242045 0.454508 0.073 Uiso 1 1 calc R . . . .
C71 C 0.9069(3) 0.2681(2) 0.53019(17) 0.0746(8) Uani 1 1 d . . . . .
H71A H 0.940189 0.306048 0.494808 0.090 Uiso 1 1 calc R . . . .
H71B H 0.865874 0.303069 0.562310 0.090 Uiso 1 1 calc R . . . .
C72 C 0.9920(3) 0.1935(2) 0.56314(18) 0.0782(9) Uani 1 1 d . . . . .
H72A H 1.062646 0.209601 0.558134 0.094 Uiso 1 1 calc R . . . .
H72B H 0.971667 0.178616 0.610420 0.094 Uiso 1 1 calc R . . . .


_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
Ga1A Cl1A 2.1982(15) . ?
Ga1A Cl2A 2.1762(13) . ?
Ga1A Cl3A 2.1979(19) . ?
Ga1A Cl4A 2.2036(19) . ?
Ga1B Cl1B 2.219(4) . ?
Ga1B Cl2B 2.165(3) . ?
Ga1B Cl3B 2.165(5) . ?
Ga1B Cl4B 2.104(5) . ?
Ga1C Cl1C 2.266(8) . ?
Ga1C Cl2C 2.108(8) . ?
Ga1C Cl3C 2.141(6) . ?
Ga1C Cl4C 2.256(7) . ?
P1 P2 2.0992(5) . ?
P1 C28 1.7438(13) . ?
P2 C62 1.7449(14) . ?
O1 C69 1.422(3) . ?
O1 C72 1.414(4) . ?
N1 C1 1.3592(16) . ?
N1 C2A 1.470(7) . ?
N1 C2B 1.497(11) . ?
N1 C4 1.4409(17) . ?
N2 C1 1.3474(17) . ?
N2 C3 1.4694(17) . ?
N2 C16 1.4358(16) . ?
N3 C35 1.3555(17) . ?
N3 C36 1.4774(19) . ?
N3 C38 1.4408(18) . ?
N4 C35 1.3458(17) . ?
N4 C37A 1.467(3) . ?
N4 C37B 1.560(15) . ?
N4 C50 1.4400(18) . ?
C1 C28 1.4247(18) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3 1.513(8) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3 1.503(12) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C4 C5 1.4029(19) . ?
C4 C9 1.405(2) . ?
C5 C6 1.394(2) . ?
C5 C10 1.514(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(2) . ?
C9 C13 1.523(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.536(2) . ?
C10 C12 1.528(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.534(3) . ?
C13 C15 1.520(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.4082(19) . ?
C16 C21 1.4021(18) . ?
C17 C18 1.390(2) . ?
C17 C22 1.520(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.3967(19) . ?
C21 C25 1.5170(19) . ?
C22 H22 0.9800 . ?
C22 C23 1.532(2) . ?
C22 C24 1.534(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.532(2) . ?
C25 C27 1.536(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.4880(18) . ?
C29 C30 1.394(2) . ?
C29 C34 1.399(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(2) . ?
C34 H34 0.9300 . ?
C35 C62 1.4337(19) . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37A 1.528(3) . ?
C36 C37B 1.516(15) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38 C39 1.403(2) . ?
C38 C43 1.406(2) . ?
C39 C40 1.404(2) . ?
C39 C44 1.519(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.399(2) . ?
C43 C47 1.515(2) . ?
C44 H44 0.9800 . ?
C44 C45 1.533(3) . ?
C44 C46 1.535(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9800 . ?
C47 C48 1.526(3) . ?
C47 C49 1.537(3) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.407(2) . ?
C50 C55 1.405(2) . ?
C51 C52 1.400(2) . ?
C51 C56 1.518(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.398(2) . ?
C55 C59 1.525(2) . ?
C56 H56 0.9800 . ?
C56 C57 1.527(3) . ?
C56 C58 1.529(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59 0.9800 . ?
C59 C60 1.539(3) . ?
C59 C61 1.528(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.486(2) . ?
C63 C64 1.399(2) . ?
C63 C68 1.400(2) . ?
C64 H64 0.9300 . ?
C64 C65 1.390(2) . ?
C65 H65 0.9300 . ?
C65 C66 1.379(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.387(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.389(2) . ?
C68 H68 0.9300 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.512(4) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.515(4) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.497(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?

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
Cl1A Ga1A Cl4A 111.04(7) . . ?
Cl2A Ga1A Cl1A 111.01(8) . . ?
Cl2A Ga1A Cl3A 109.11(7) . . ?
Cl2A Ga1A Cl4A 108.92(6) . . ?
Cl3A Ga1A Cl1A 111.04(5) . . ?
Cl3A Ga1A Cl4A 105.55(8) . . ?
Cl2B Ga1B Cl1B 110.32(18) . . ?
Cl2B Ga1B Cl3B 109.67(19) . . ?
Cl3B Ga1B Cl1B 108.10(16) . . ?
Cl4B Ga1B Cl1B 111.27(19) . . ?
Cl4B Ga1B Cl2B 109.56(17) . . ?
Cl4B Ga1B Cl3B 107.9(2) . . ?
Cl2C Ga1C Cl1C 105.1(4) . . ?
Cl2C Ga1C Cl3C 111.8(4) . . ?
Cl2C Ga1C Cl4C 110.6(3) . . ?
Cl3C Ga1C Cl1C 112.9(3) . . ?
Cl3C Ga1C Cl4C 123.8(3) . . ?
Cl4C Ga1C Cl1C 89.1(4) . . ?
C28 P1 P2 101.31(5) . . ?
C62 P2 P1 101.81(5) . . ?
C72 O1 C69 105.9(2) . . ?
C1 N1 C2A 110.4(3) . . ?
C1 N1 C2B 110.9(4) . . ?
C1 N1 C4 123.38(11) . . ?
C4 N1 C2A 122.9(3) . . ?
C4 N1 C2B 115.4(4) . . ?
C1 N2 C3 111.47(11) . . ?
C1 N2 C16 129.28(11) . . ?
C16 N2 C3 118.27(11) . . ?
C35 N3 C36 110.77(11) . . ?
C35 N3 C38 123.55(12) . . ?
C38 N3 C36 119.58(11) . . ?
C35 N4 C37A 111.07(14) . . ?
C35 N4 C37B 111.1(6) . . ?
C35 N4 C50 129.11(12) . . ?
C50 N4 C37A 117.68(14) . . ?
C50 N4 C37B 119.7(6) . . ?
N1 C1 C28 123.90(12) . . ?
N2 C1 N1 109.48(11) . . ?
N2 C1 C28 126.62(12) . . ?
N1 C2A H2AA 111.1 . . ?
N1 C2A H2AB 111.1 . . ?
N1 C2A C3 103.3(4) . . ?
H2AA C2A H2AB 109.1 . . ?
C3 C2A H2AA 111.1 . . ?
C3 C2A H2AB 111.1 . . ?
N1 C2B H2BA 111.3 . . ?
N1 C2B H2BB 111.3 . . ?
N1 C2B C3 102.5(6) . . ?
H2BA C2B H2BB 109.2 . . ?
C3 C2B H2BA 111.3 . . ?
C3 C2B H2BB 111.3 . . ?
N2 C3 C2A 103.0(3) . . ?
N2 C3 C2B 104.6(4) . . ?
N2 C3 H3AA 111.2 . . ?
N2 C3 H3AB 111.2 . . ?
N2 C3 H3BC 110.8 . . ?
N2 C3 H3BD 110.8 . . ?
C2A C3 H3AA 111.2 . . ?
C2A C3 H3AB 111.2 . . ?
C2B C3 H3BC 110.8 . . ?
C2B C3 H3BD 110.8 . . ?
H3AA C3 H3AB 109.1 . . ?
H3BC C3 H3BD 108.9 . . ?
C5 C4 N1 117.90(12) . . ?
C5 C4 C9 122.18(13) . . ?
C9 C4 N1 119.85(12) . . ?
C4 C5 C10 121.67(13) . . ?
C6 C5 C4 117.58(14) . . ?
C6 C5 C10 120.66(13) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.15(15) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.16(15) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.14(15) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 123.19(13) . . ?
C8 C9 C4 117.58(14) . . ?
C8 C9 C13 119.11(13) . . ?
C5 C10 H10 107.9 . . ?
C5 C10 C11 109.61(14) . . ?
C5 C10 C12 112.86(14) . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C12 C10 C11 110.39(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.1 . . ?
C9 C13 C14 109.32(15) . . ?
C14 C13 H13 108.1 . . ?
C15 C13 C9 113.14(14) . . ?
C15 C13 H13 108.1 . . ?
C15 C13 C14 109.95(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 117.36(12) . . ?
C21 C16 N2 120.02(12) . . ?
C21 C16 C17 122.31(12) . . ?
C16 C17 C22 122.52(12) . . ?
C18 C17 C16 117.44(13) . . ?
C18 C17 C22 120.04(13) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.53(14) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.86(14) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.26(14) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.92(12) . . ?
C20 C21 C16 117.56(13) . . ?
C20 C21 C25 119.52(12) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 111.31(13) . . ?
C17 C22 C24 111.61(12) . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C24 110.23(13) . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 111.56(12) . . ?
C21 C25 C27 110.64(12) . . ?
C26 C25 H25 108.0 . . ?
C26 C25 C27 110.54(12) . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 P1 117.94(10) . . ?
C1 C28 C29 118.40(11) . . ?
C29 C28 P1 123.64(10) . . ?
C30 C29 C28 120.22(12) . . ?
C30 C29 C34 118.45(13) . . ?
C34 C29 C28 121.24(13) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.55(15) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.24(16) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.75(15) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.42(16) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.57(15) . . ?
C33 C34 H34 119.7 . . ?
N3 C35 C62 123.78(12) . . ?
N4 C35 N3 110.13(12) . . ?
N4 C35 C62 126.09(12) . . ?
N3 C36 H36C 110.5 . . ?
N3 C36 H36D 110.5 . . ?
N3 C36 H36A 111.2 . . ?
N3 C36 H36B 111.2 . . ?
N3 C36 C37A 102.77(15) . . ?
N3 C36 C37B 106.4(5) . . ?
H36C C36 H36D 108.6 . . ?
H36A C36 H36B 109.1 . . ?
C37A C36 H36A 111.2 . . ?
C37A C36 H36B 111.2 . . ?
C37B C36 H36C 110.5 . . ?
C37B C36 H36D 110.5 . . ?
N4 C37A C36 103.13(16) . . ?
N4 C37A H37A 111.1 . . ?
N4 C37A H37B 111.1 . . ?
C36 C37A H37A 111.1 . . ?
C36 C37A H37B 111.1 . . ?
H37A C37A H37B 109.1 . . ?
N4 C37B H37C 111.9 . . ?
N4 C37B H37D 111.9 . . ?
C36 C37B N4 99.4(9) . . ?
C36 C37B H37C 111.9 . . ?
C36 C37B H37D 111.9 . . ?
H37C C37B H37D 109.6 . . ?
C39 C38 N3 119.17(14) . . ?
C39 C38 C43 122.69(13) . . ?
C43 C38 N3 118.08(14) . . ?
C38 C39 C40 116.78(15) . . ?
C38 C39 C44 123.67(14) . . ?
C40 C39 C44 119.42(15) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.36(16) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.67(15) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.78(16) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C47 121.85(13) . . ?
C42 C43 C38 117.43(15) . . ?
C42 C43 C47 120.59(15) . . ?
C39 C44 H44 107.8 . . ?
C39 C44 C45 113.38(15) . . ?
C39 C44 C46 110.28(14) . . ?
C45 C44 H44 107.8 . . ?
C45 C44 C46 109.62(16) . . ?
C46 C44 H44 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47 107.8 . . ?
C43 C47 C48 114.36(15) . . ?
C43 C47 C49 110.00(15) . . ?
C48 C47 H47 107.8 . . ?
C48 C47 C49 108.82(15) . . ?
C49 C47 H47 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N4 116.92(14) . . ?
C55 C50 N4 120.02(14) . . ?
C55 C50 C51 122.81(14) . . ?
C50 C51 C56 122.75(13) . . ?
C52 C51 C50 117.13(16) . . ?
C52 C51 C56 120.12(15) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.99(17) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.58(15) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.33(17) . . ?
C55 C54 H54 119.3 . . ?
C50 C55 C59 123.52(14) . . ?
C54 C55 C50 117.14(16) . . ?
C54 C55 C59 119.33(16) . . ?
C51 C56 H56 107.8 . . ?
C51 C56 C57 112.04(14) . . ?
C51 C56 C58 111.41(15) . . ?
C57 C56 H56 107.8 . . ?
C57 C56 C58 109.91(16) . . ?
C58 C56 H56 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 108.0 . . ?
C55 C59 C60 110.99(16) . . ?
C55 C59 C61 112.57(15) . . ?
C60 C59 H59 108.0 . . ?
C61 C59 H59 108.0 . . ?
C61 C59 C60 109.21(17) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C35 C62 P2 117.00(10) . . ?
C35 C62 C63 118.08(12) . . ?
C63 C62 P2 124.86(10) . . ?
C64 C63 C62 120.43(13) . . ?
C64 C63 C68 118.40(14) . . ?
C68 C63 C62 121.13(14) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.77(16) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.18(17) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.82(16) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.43(16) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 H68 119.8 . . ?
C67 C68 C63 120.37(16) . . ?
C67 C68 H68 119.8 . . ?
O1 C69 H69A 110.7 . . ?
O1 C69 H69B 110.7 . . ?
O1 C69 C70 105.4(2) . . ?
H69A C69 H69B 108.8 . . ?
C70 C69 H69A 110.7 . . ?
C70 C69 H69B 110.7 . . ?
C69 C70 H70A 110.7 . . ?
C69 C70 H70B 110.7 . . ?
C69 C70 C71 105.3(2) . . ?
H70A C70 H70B 108.8 . . ?
C71 C70 H70A 110.7 . . ?
C71 C70 H70B 110.7 . . ?
C70 C71 H71A 111.1 . . ?
C70 C71 H71B 111.1 . . ?
H71A C71 H71B 109.0 . . ?
C72 C71 C70 103.4(3) . . ?
C72 C71 H71A 111.1 . . ?
C72 C71 H71B 111.1 . . ?
O1 C72 C71 106.6(2) . . ?
O1 C72 H72A 110.4 . . ?
O1 C72 H72B 110.4 . . ?
C71 C72 H72A 110.4 . . ?
C71 C72 H72B 110.4 . . ?
H72A C72 H72B 108.6 . . ?

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
P1 P2 C62 C35 165.09(10) . . . . ?
P1 P2 C62 C63 -17.80(13) . . . . ?
P1 C28 C29 C30 112.07(14) . . . . ?
P1 C28 C29 C34 -64.37(17) . . . . ?
P2 P1 C28 C1 166.15(9) . . . . ?
P2 P1 C28 C29 -15.61(12) . . . . ?
P2 C62 C63 C64 124.00(14) . . . . ?
P2 C62 C63 C68 -53.51(18) . . . . ?
O1 C69 C70 C71 -18.2(3) . . . . ?
N1 C1 C28 P1 149.31(11) . . . . ?
N1 C1 C28 C29 -29.02(19) . . . . ?
N1 C2A C3 N2 -14.0(5) . . . . ?
N1 C2B C3 N2 9.4(6) . . . . ?
N1 C4 C5 C6 179.96(13) . . . . ?
N1 C4 C5 C10 3.2(2) . . . . ?
N1 C4 C9 C8 178.00(13) . . . . ?
N1 C4 C9 C13 -6.2(2) . . . . ?
N2 C1 C28 P1 -31.03(18) . . . . ?
N2 C1 C28 C29 150.64(13) . . . . ?
N2 C16 C17 C18 171.82(12) . . . . ?
N2 C16 C17 C22 -8.43(19) . . . . ?
N2 C16 C21 C20 -172.88(12) . . . . ?
N2 C16 C21 C25 7.05(19) . . . . ?
N3 C35 C62 P2 145.38(13) . . . . ?
N3 C35 C62 C63 -31.9(2) . . . . ?
N3 C36 C37A N4 13.8(4) . . . . ?
N3 C36 C37B N4 -12.7(13) . . . . ?
N3 C38 C39 C40 176.61(14) . . . . ?
N3 C38 C39 C44 -7.6(2) . . . . ?
N3 C38 C43 C42 -177.19(14) . . . . ?
N3 C38 C43 C47 7.0(2) . . . . ?
N4 C35 C62 P2 -34.6(2) . . . . ?
N4 C35 C62 C63 148.11(15) . . . . ?
N4 C50 C51 C52 173.11(13) . . . . ?
N4 C50 C51 C56 -7.5(2) . . . . ?
N4 C50 C55 C54 -174.15(14) . . . . ?
N4 C50 C55 C59 7.1(2) . . . . ?
C1 N1 C2A C3 15.3(5) . . . . ?
C1 N1 C2B C3 -10.0(6) . . . . ?
C1 N1 C4 C5 126.75(14) . . . . ?
C1 N1 C4 C9 -56.30(18) . . . . ?
C1 N2 C3 C2A 9.2(3) . . . . ?
C1 N2 C3 C2B -6.5(4) . . . . ?
C1 N2 C16 C17 114.21(15) . . . . ?
C1 N2 C16 C21 -72.10(18) . . . . ?
C1 C28 C29 C30 -69.71(17) . . . . ?
C1 C28 C29 C34 113.86(15) . . . . ?
C2A N1 C1 N2 -10.2(4) . . . . ?
C2A N1 C1 C28 169.6(3) . . . . ?
C2A N1 C4 C5 -75.8(4) . . . . ?
C2A N1 C4 C9 101.2(4) . . . . ?
C2B N1 C1 N2 6.4(4) . . . . ?
C2B N1 C1 C28 -173.9(4) . . . . ?
C2B N1 C4 C5 -91.3(5) . . . . ?
C2B N1 C4 C9 85.6(5) . . . . ?
C3 N2 C1 N1 0.22(15) . . . . ?
C3 N2 C1 C28 -179.49(13) . . . . ?
C3 N2 C16 C17 -78.19(16) . . . . ?
C3 N2 C16 C21 95.50(15) . . . . ?
C4 N1 C1 N2 149.78(12) . . . . ?
C4 N1 C1 C28 -30.51(19) . . . . ?
C4 N1 C2A C3 -144.7(3) . . . . ?
C4 N1 C2B C3 -156.5(3) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C4 C5 C10 C11 95.90(16) . . . . ?
C4 C5 C10 C12 -140.62(14) . . . . ?
C4 C9 C13 C14 -105.46(18) . . . . ?
C4 C9 C13 C15 131.65(15) . . . . ?
C5 C4 C9 C8 -5.2(2) . . . . ?
C5 C4 C9 C13 170.64(13) . . . . ?
C5 C6 C7 C8 -3.3(3) . . . . ?
C6 C5 C10 C11 -80.71(18) . . . . ?
C6 C5 C10 C12 42.8(2) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C7 C8 C9 C4 3.1(2) . . . . ?
C7 C8 C9 C13 -172.94(16) . . . . ?
C8 C9 C13 C14 70.3(2) . . . . ?
C8 C9 C13 C15 -52.59(19) . . . . ?
C9 C4 C5 C6 3.1(2) . . . . ?
C9 C4 C5 C10 -173.63(13) . . . . ?
C10 C5 C6 C7 177.98(16) . . . . ?
C16 N2 C1 N1 168.49(12) . . . . ?
C16 N2 C1 C28 -11.2(2) . . . . ?
C16 N2 C3 C2A -160.5(3) . . . . ?
C16 N2 C3 C2B -176.2(4) . . . . ?
C16 C17 C18 C19 1.4(2) . . . . ?
C16 C17 C22 C23 115.77(15) . . . . ?
C16 C17 C22 C24 -120.60(15) . . . . ?
C16 C21 C25 C26 -117.77(15) . . . . ?
C16 C21 C25 C27 118.73(14) . . . . ?
C17 C16 C21 C20 0.5(2) . . . . ?
C17 C16 C21 C25 -179.57(12) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
C18 C17 C22 C23 -64.48(18) . . . . ?
C18 C17 C22 C24 59.15(18) . . . . ?
C18 C19 C20 C21 -1.5(2) . . . . ?
C19 C20 C21 C16 1.1(2) . . . . ?
C19 C20 C21 C25 -178.78(14) . . . . ?
C20 C21 C25 C26 62.16(17) . . . . ?
C20 C21 C25 C27 -61.34(17) . . . . ?
C21 C16 C17 C18 -1.7(2) . . . . ?
C21 C16 C17 C22 178.03(13) . . . . ?
C22 C17 C18 C19 -178.41(14) . . . . ?
C28 C29 C30 C31 -175.90(14) . . . . ?
C28 C29 C34 C33 177.22(14) . . . . ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C30 C29 C34 C33 0.7(2) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C32 C33 C34 C29 -1.6(3) . . . . ?
C34 C29 C30 C31 0.6(2) . . . . ?
C35 N3 C36 C37A -10.4(3) . . . . ?
C35 N3 C36 C37B 7.8(10) . . . . ?
C35 N3 C38 C39 -56.8(2) . . . . ?
C35 N3 C38 C43 125.82(16) . . . . ?
C35 N4 C37A C36 -13.8(4) . . . . ?
C35 N4 C37B C36 14.9(14) . . . . ?
C35 N4 C50 C51 113.33(18) . . . . ?
C35 N4 C50 C55 -72.3(2) . . . . ?
C35 C62 C63 C64 -58.91(19) . . . . ?
C35 C62 C63 C68 123.58(15) . . . . ?
C36 N3 C35 N4 2.15(18) . . . . ?
C36 N3 C35 C62 -177.81(14) . . . . ?
C36 N3 C38 C39 93.22(17) . . . . ?
C36 N3 C38 C43 -84.20(18) . . . . ?
C37A N4 C35 N3 7.8(3) . . . . ?
C37A N4 C35 C62 -172.3(3) . . . . ?
C37A N4 C50 C51 -84.9(3) . . . . ?
C37A N4 C50 C55 89.5(3) . . . . ?
C37B N4 C35 N3 -11.2(10) . . . . ?
C37B N4 C35 C62 168.7(10) . . . . ?
C37B N4 C50 C51 -64.8(10) . . . . ?
C37B N4 C50 C55 109.5(10) . . . . ?
C38 N3 C35 N4 154.42(14) . . . . ?
C38 N3 C35 C62 -25.5(2) . . . . ?
C38 N3 C36 C37A -163.9(3) . . . . ?
C38 N3 C36 C37B -145.7(10) . . . . ?
C38 C39 C40 C41 2.3(2) . . . . ?
C38 C39 C44 C45 134.56(16) . . . . ?
C38 C39 C44 C46 -102.09(19) . . . . ?
C38 C43 C47 C48 -142.26(15) . . . . ?
C38 C43 C47 C49 94.94(17) . . . . ?
C39 C38 C43 C42 5.5(2) . . . . ?
C39 C38 C43 C47 -170.36(15) . . . . ?
C39 C40 C41 C42 1.9(3) . . . . ?
C40 C39 C44 C45 -49.8(2) . . . . ?
C40 C39 C44 C46 73.6(2) . . . . ?
C40 C41 C42 C43 -2.6(3) . . . . ?
C41 C42 C43 C38 -1.0(2) . . . . ?
C41 C42 C43 C47 174.89(16) . . . . ?
C42 C43 C47 C48 42.0(2) . . . . ?
C42 C43 C47 C49 -80.8(2) . . . . ?
C43 C38 C39 C40 -6.1(2) . . . . ?
C43 C38 C39 C44 169.66(15) . . . . ?
C44 C39 C40 C41 -173.65(16) . . . . ?
C50 N4 C35 N3 170.47(15) . . . . ?
C50 N4 C35 C62 -9.6(3) . . . . ?
C50 N4 C37A C36 -178.7(2) . . . . ?
C50 N4 C37B C36 -166.6(6) . . . . ?
C50 C51 C52 C53 1.0(2) . . . . ?
C50 C51 C56 C57 -123.24(16) . . . . ?
C50 C51 C56 C58 113.16(17) . . . . ?
C50 C55 C59 C60 115.12(18) . . . . ?
C50 C55 C59 C61 -122.11(19) . . . . ?
C51 C50 C55 C54 -0.1(2) . . . . ?
C51 C50 C55 C59 -178.86(15) . . . . ?
C51 C52 C53 C54 0.3(3) . . . . ?
C52 C51 C56 C57 56.1(2) . . . . ?
C52 C51 C56 C58 -67.5(2) . . . . ?
C52 C53 C54 C55 -1.6(3) . . . . ?
C53 C54 C55 C50 1.5(2) . . . . ?
C53 C54 C55 C59 -179.69(16) . . . . ?
C54 C55 C59 C60 -63.6(2) . . . . ?
C54 C55 C59 C61 59.2(2) . . . . ?
C55 C50 C51 C52 -1.1(2) . . . . ?
C55 C50 C51 C56 178.26(14) . . . . ?
C56 C51 C52 C53 -178.39(15) . . . . ?
C62 C63 C64 C65 -175.99(14) . . . . ?
C62 C63 C68 C67 176.83(14) . . . . ?
C63 C64 C65 C66 -1.0(2) . . . . ?
C64 C63 C68 C67 -0.7(2) . . . . ?
C64 C65 C66 C67 -0.5(3) . . . . ?
C65 C66 C67 C68 1.4(3) . . . . ?
C66 C67 C68 C63 -0.7(2) . . . . ?
C68 C63 C64 C65 1.6(2) . . . . ?
C69 O1 C72 C71 -37.4(3) . . . . ?
C69 C70 C71 C72 -3.6(3) . . . . ?
C70 C71 C72 O1 24.6(3) . . . . ?
C72 O1 C69 C70 34.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.719 0.000 0.000 562.7 106.9 ?

_olex2_date_sample_data_collection 2019-02-15
_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 1.145
_oxdiff_exptl_absorpt_empirical_full_min 0.893
